From b932500605e23f5f022612f34bca9f179272eed5 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 11 Jul 2024 21:10:41 -0600 Subject: [PATCH 001/203] initial jdft sets commit --- src/atomate2/jdftx/__init__.py | 2 + src/atomate2/jdftx/drones.py | 0 src/atomate2/jdftx/files.py | 0 src/atomate2/jdftx/io/README.MD | 4 + src/atomate2/jdftx/io/inputs.py | 1256 ++++++++++++++++++++++++++++++ src/atomate2/jdftx/io/outputs.py | 0 src/atomate2/jdftx/io/sets.py | 0 src/atomate2/jdftx/io/utils.py | 0 src/atomate2/jdftx/jobs/base.py | 0 src/atomate2/jdftx/jobs/core.py | 1 + src/atomate2/jdftx/run.py | 0 src/atomate2/jdftx/sets/base.py | 1127 +++++++++++++++++++++++++++ src/atomate2/jdftx/sets/core.py | 0 13 files changed, 2390 insertions(+) create mode 100644 src/atomate2/jdftx/__init__.py create mode 100644 src/atomate2/jdftx/drones.py create mode 100644 src/atomate2/jdftx/files.py create mode 100644 src/atomate2/jdftx/io/README.MD create mode 100644 src/atomate2/jdftx/io/inputs.py create mode 100644 src/atomate2/jdftx/io/outputs.py create mode 100644 src/atomate2/jdftx/io/sets.py create mode 100644 src/atomate2/jdftx/io/utils.py create mode 100644 src/atomate2/jdftx/jobs/base.py create mode 100644 src/atomate2/jdftx/jobs/core.py create mode 100644 src/atomate2/jdftx/run.py create mode 100644 src/atomate2/jdftx/sets/base.py create mode 100644 src/atomate2/jdftx/sets/core.py diff --git a/src/atomate2/jdftx/__init__.py b/src/atomate2/jdftx/__init__.py new file mode 100644 index 0000000000..49eb22cae9 --- /dev/null +++ b/src/atomate2/jdftx/__init__.py @@ -0,0 +1,2 @@ +"""Module for JDFTx workflows.""" + diff --git a/src/atomate2/jdftx/drones.py b/src/atomate2/jdftx/drones.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/io/README.MD b/src/atomate2/jdftx/io/README.MD new file mode 100644 index 0000000000..99c2691f70 --- /dev/null +++ b/src/atomate2/jdftx/io/README.MD @@ -0,0 +1,4 @@ +# JDFTx io + +This folder should eventually be migrated to pymatgen.io.jdft. +It is being kept here for deployment speed. \ No newline at end of file diff --git a/src/atomate2/jdftx/io/inputs.py b/src/atomate2/jdftx/io/inputs.py new file mode 100644 index 0000000000..40e7839502 --- /dev/null +++ b/src/atomate2/jdftx/io/inputs.py @@ -0,0 +1,1256 @@ +"""Classes for reading/manipulating/writing QChem input files.""" + +from __future__ import annotations + +import logging +import re +from typing import TYPE_CHECKING + +from monty.io import zopen +from pymatgen.core import Molecule, Structure +from pymatgen.io.core import InputFile + +from .utils import lower_and_check_unique, read_pattern, read_table_pattern + +if TYPE_CHECKING: + from pathlib import Path + from typing import Any, Literal + + from typing_extensions import Self + +__author__ = "Brandon Wood, Samuel Blau, Shyam Dwaraknath, Julian Self, Evan Spotte-Smith, Ryan Kingsbury" +__copyright__ = "Copyright 2018-2022, The Materials Project" +__version__ = "0.1" +__maintainer__ = "Samuel Blau" +__email__ = "samblau1@gmail.com" +__credits__ = "Xiaohui Qu" + +logger = logging.getLogger(__name__) + + +class JdftInput(InputFile): + """ + An object representing a JDFTx input file. JdftInput attributes represent different sections of a JDFTx input file. + To add a new section one needs to modify __init__, __str__, from_string and add static methods + to read and write the new section i.e. section_template and read_section. By design, there is very little (or no) + checking that input parameters conform to the appropriate JDFTx format, this responsible lands on the user or a + separate error handling software. + """ + + def __init__( + self, + structure: Structure | list[Molecule] | Literal["read"], + rem: dict, + opt: dict[str, list] | None = None, + pcm: dict | None = None, + solvent: dict | None = None, + smx: dict | None = None, + scan: dict[str, list] | None = None, + van_der_waals: dict[str, float] | None = None, + vdw_mode: str = "atomic", + plots: dict | None = None, + nbo: dict | None = None, + geom_opt: dict | None = None, + cdft: list[list[dict]] | None = None, + almo_coupling: list[list[tuple[int, int]]] | None = None, + svp: dict | None = None, + pcm_nonels: dict | None = None, + ): + """ + Args: + molecule (pymatgen Molecule object, list of Molecule objects, or "read"): + Input molecule(s). molecule can be set as a pymatgen Molecule object, a list of such + Molecule objects, or as the string "read". "read" can be used in multi_job QChem input + files where the molecule is read in from the previous calculation. + rem (dict): + A dictionary of all the input parameters for the REM section of QChem input file. + Ex. rem = {'method': 'rimp2', 'basis': '6-31*G++' ... } + opt (dict of lists): + A dictionary of opt sections, where each opt section is a key and the corresponding + values are a list of strings. Strings must be formatted as instructed by the QChem manual. + The different opt sections are: CONSTRAINT, FIXED, DUMMY, and CONNECT + Ex. opt = {"CONSTRAINT": ["tors 2 3 4 5 25.0", "tors 2 5 7 9 80.0"], "FIXED": ["2 XY"]} + pcm (dict): + A dictionary of the PCM section, defining behavior for use of the polarizable continuum model. + Ex: pcm = {"theory": "cpcm", "hpoints": 194} + solvent (dict): + A dictionary defining the solvent parameters used with PCM. + Ex: solvent = {"dielectric": 78.39, "temperature": 298.15} + smx (dict): + A dictionary defining solvent parameters used with the SMD method, a solvent method that adds + short-range terms to PCM. + Ex: smx = {"solvent": "water"} + scan (dict of lists): + A dictionary of scan variables. Because two constraints of the same type are allowed (for instance, two + torsions or two bond stretches), each TYPE of variable (stre, bend, tors) should be its own key in the + dict, rather than each variable. Note that the total number of variable (sum of lengths of all lists) + CANNOT be + more than two. + Ex. scan = {"stre": ["3 6 1.5 1.9 0.1"], "tors": ["1 2 3 4 -180 180 15"]} + van_der_waals (dict): + A dictionary of custom van der Waals radii to be used when constructing cavities for the PCM + model or when computing, e.g. Mulliken charges. They keys are strs whose meaning depends on + the value of vdw_mode, and the values are the custom radii in angstroms. + vdw_mode (str): Method of specifying custom van der Waals radii - 'atomic' or 'sequential'. + In 'atomic' mode (default), dict keys represent the atomic number associated with each + radius (e.g., 12 = carbon). In 'sequential' mode, dict keys represent the sequential + position of a single specific atom in the input structure. + plots (dict): + A dictionary of all the input parameters for the plots section of the QChem input file. + nbo (dict): + A dictionary of all the input parameters for the nbo section of the QChem input file. + geom_opt (dict): + A dictionary of input parameters for the geom_opt section of the QChem input file. + This section is required when using the new libopt3 geometry optimizer. + cdft (list of lists of dicts): + A list of lists of dictionaries, where each dictionary represents a charge constraint in the + cdft section of the QChem input file. + + Each entry in the main list represents one state (allowing for multi-configuration calculations + using constrained density functional theory - configuration interaction (CDFT-CI). + Each state is represented by a list, which itself contains some number of constraints + (dictionaries). + + Ex: + + 1. For a single-state calculation with two constraints: + cdft=[[ + {"value": 1.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [2], "types": [None]}, + {"value": 2.0, "coefficients": [1.0, -1.0], "first_atoms": [1, 17], "last_atoms": [3, 19], + "types": ["s"]} + ]] + + Note that a type of None will default to a charge constraint (which can also be accessed by + requesting a type of "c" or "charge". + + 2. For a multi-reference calculation: + cdft=[ + [ + {"value": 1.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], + "types": ["c"]}, + {"value": 0.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], + "types": ["s"]}, + ], + [ + {"value": 0.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], + "types": ["c"]}, + {"value": -1.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], + "types": ["s"]}, + ] + ] + almo_coupling (list of lists of int 2-tuples): + A list of lists of int 2-tuples used for calculations of diabatization and state coupling calculations + relying on the absolutely localized molecular orbitals (ALMO) methodology. Each entry in the main + list represents a single state (two states are included in an ALMO calculation). Within a single + state, each 2-tuple represents the charge and spin multiplicity of a single fragment. + ex: almo=[ + [ + (1, 2), + (0, 1) + ], + [ + (0, 1), + (1, 2) + ] + ] + svp (dict): Settings for the ISOSVP solvent model, corresponding to the $svp section + of the Q-Chem input file, which is formatted as a FORTRAN namelist. Note that in pymatgen, these + parameters are typically not set by the user, but rather are populated automatically by an InputSet. + + An example for water may look like: + { + "RHOISO": "0.001", + "DIELST": "78.36", + "NPTLEB": "1202", + "ITRNGR": "2", + "IROTGR": "2", + "IPNRF": "1", + "IDEFESR": "1", + } + + See https://manual.q-chem.com/6.0/subsec_SS(V)PE.html in the Q-Chem manual for more + details. + pcm_nonels (dict): Settings for the non-electrostatic part of the CMIRS solvation + model, corresponding to the $pcm_nonels section of the Q-Chem input file/ Note that in pymatgen, + these parameters are typically not set by the user, but rather are populated automatically by an + InputSet. + + An example for water may look like: + { + "a": "-0.006496", + "b": "0.050833", + "c": "-566.7", + "d": "-30.503", + "gamma": "3.2", + "solvrho": "0.05", + "delta": 7, + "gaulag_n": 40, + } + + See https://manual.q-chem.com/6.0/example_CMIRS-water.html in the Q-Chem manual for more details. + """ + self.molecule = molecule + self.rem = lower_and_check_unique(rem) + self.opt = opt + self.pcm = lower_and_check_unique(pcm) + self.solvent = lower_and_check_unique(solvent) + self.smx = lower_and_check_unique(smx) + self.scan = lower_and_check_unique(scan) + self.van_der_waals = lower_and_check_unique(van_der_waals) + self.vdw_mode = vdw_mode + self.plots = lower_and_check_unique(plots) + self.nbo = lower_and_check_unique(nbo) + self.geom_opt = lower_and_check_unique(geom_opt) + self.cdft = cdft + self.almo_coupling = almo_coupling + self.svp = lower_and_check_unique(svp) + self.pcm_nonels = lower_and_check_unique(pcm_nonels) + + # Make sure rem is valid: + # - Has a basis + # - Has a method or DFT exchange functional + # - Has a valid job_type or jobtype + + valid_job_types = [ + "opt", + "optimization", + "sp", + "freq", + "frequency", + "force", + "nmr", + "ts", + "pes_scan", + ] + + if "basis" not in self.rem: + raise ValueError("The rem dictionary must contain a 'basis' entry") + if "method" not in self.rem and "exchange" not in self.rem: + raise ValueError("The rem dictionary must contain either a 'method' entry or an 'exchange' entry") + if "job_type" not in self.rem: + raise ValueError("The rem dictionary must contain a 'job_type' entry") + if self.rem.get("job_type").lower() not in valid_job_types: + raise ValueError("The rem dictionary must contain a valid 'job_type' entry") + + # Still to do: + # - Check that the method or functional is valid + # - Check that basis is valid + # - Check that basis is defined for all species in the molecule + # - Validity checks specific to job type? + # - Check OPT and PCM sections? + + def __str__(self) -> str: + combined_list: list = [] + # molecule section + combined_list.extend((self.molecule_template(self.molecule), "", self.rem_template(self.rem), "")) + # opt section + if self.opt: + combined_list.extend((self.opt_template(self.opt), "")) + # pcm section + if self.pcm: + combined_list.extend((self.pcm_template(self.pcm), "")) + # solvent section + if self.solvent: + combined_list.extend((self.solvent_template(self.solvent), "")) + if self.smx: + combined_list.extend((self.smx_template(self.smx), "")) + # section for pes_scan + if self.scan: + combined_list.extend((self.scan_template(self.scan), "")) + # section for van_der_waals radii + if self.van_der_waals: + combined_list.extend((self.van_der_waals_template(self.van_der_waals, self.vdw_mode), "")) + # plots section + if self.plots: + combined_list.extend((self.plots_template(self.plots), "")) + # nbo section + if self.nbo is not None: + combined_list.extend((self.nbo_template(self.nbo), "")) + # geom_opt section + if self.geom_opt is not None: + combined_list.extend((self.geom_opt_template(self.geom_opt), "")) + # cdft section + if self.cdft is not None: + combined_list.extend((self.cdft_template(self.cdft), "")) + # almo section + if self.almo_coupling is not None: + combined_list.extend((self.almo_template(self.almo_coupling), "")) + # svp section + if self.svp: + combined_list.extend((self.svp_template(self.svp), "")) + # pcm_nonels section + if self.pcm_nonels: + combined_list.append(self.pcm_nonels_template(self.pcm_nonels)) + return "\n".join(combined_list) + + def get_str(self) -> str: + """Return a string representation of an entire input file.""" + return str(self) + + @staticmethod + def multi_job_string(job_list: list[QCInput]) -> str: + """ + Args: + job_list (): List of jobs. + + Returns: + str: String representation of a multi-job input file. + """ + multi_job_string = "" + for i, job_i in enumerate(job_list, start=1): + if i < len(job_list): + multi_job_string += str(job_i) + "\n@@@\n\n" + else: + multi_job_string += str(job_i) + return multi_job_string + + @classmethod + def from_str(cls, string: str) -> Self: # type: ignore[override] + """ + Read QcInput from string. + + Args: + string (str): String input. + + Returns: + QcInput + """ + sections = cls.find_sections(string) + molecule = cls.read_molecule(string) + rem = cls.read_rem(string) + # only molecule and rem are necessary everything else is checked + opt = pcm = solvent = smx = scan = vdw = None + vdw_mode = "atomic" + plots = nbo = geom_opt = cdft = almo_coupling = svp = pcm_nonels = None + if "opt" in sections: + opt = cls.read_opt(string) + if "pcm" in sections: + pcm = cls.read_pcm(string) + if "solvent" in sections: + solvent = cls.read_solvent(string) + if "smx" in sections: + smx = cls.read_smx(string) + if "scan" in sections: + scan = cls.read_scan(string) + if "van_der_waals" in sections: + vdw_mode, vdw = cls.read_vdw(string) + if "plots" in sections: + plots = cls.read_plots(string) + if "nbo" in sections: + nbo = cls.read_nbo(string) + if "geom_opt" in sections: + geom_opt = cls.read_geom_opt(string) + if "cdft" in sections: + cdft = cls.read_cdft(string) + if "almo_coupling" in sections: + almo_coupling = cls.read_almo(string) + if "svp" in sections: + svp = cls.read_svp(string) + if "pcm_nonels" in sections: + pcm_nonels = cls.read_pcm_nonels(string) + return cls( + molecule, + rem, + opt=opt, + solvent=solvent, + pcm=pcm, + smx=smx, + scan=scan, + van_der_waals=vdw, + vdw_mode=vdw_mode, + plots=plots, + nbo=nbo, + geom_opt=geom_opt, + cdft=cdft, + almo_coupling=almo_coupling, + svp=svp, + pcm_nonels=pcm_nonels, + ) + + @staticmethod + def write_multi_job_file(job_list: list[QCInput], filename: str): + """Write a multijob file. + + Args: + job_list (): List of jobs. + filename (): Filename + """ + with zopen(filename, mode="wt") as file: + file.write(QCInput.multi_job_string(job_list)) + + @classmethod + def from_file(cls, filename: str | Path) -> Self: # type: ignore[override] + """ + Create QcInput from file. + + Args: + filename (str): Filename + + Returns: + QcInput + """ + with zopen(filename, mode="rt") as file: + return cls.from_str(file.read()) + + @classmethod + def from_multi_jobs_file(cls, filename: str) -> list[Self]: + """ + Create list of QcInput from a file. + + Args: + filename (str): Filename + + Returns: + List of QCInput objects + """ + with zopen(filename, mode="rt") as file: + # the delimiter between QChem jobs is @@@ + multi_job_strings = file.read().split("@@@") + # list of individual QChem jobs + return [cls.from_str(i) for i in multi_job_strings] + + @staticmethod + def molecule_template(molecule: Molecule | list[Molecule] | Literal["read"]) -> str: + """ + Args: + molecule (Molecule, list of Molecules, or "read"). + + Returns: + str: Molecule template. + """ + # TODO: add ghost atoms + mol_list = [] + mol_list.append("$molecule") + + # Edge case; can't express molecule as fragments with only one fragment + if isinstance(molecule, list) and len(molecule) == 1: + molecule = molecule[0] + + if isinstance(molecule, str): + if molecule == "read": + mol_list.append(" read") + else: + raise ValueError('The only acceptable text value for molecule is "read"') + elif isinstance(molecule, Molecule): + mol_list.append(f" {int(molecule.charge)} {molecule.spin_multiplicity}") + for site in molecule: + mol_list.append(f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}") + else: + overall_charge = sum(x.charge for x in molecule) + unpaired_electrons = sum(x.spin_multiplicity - 1 for x in molecule) + overall_spin = unpaired_electrons + 1 + + mol_list.append(f" {int(overall_charge)} {int(overall_spin)}") + + for fragment in molecule: + mol_list.extend(("--", f" {int(fragment.charge)} {fragment.spin_multiplicity}")) + for site in fragment: + mol_list.append(f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}") + + mol_list.append("$end") + return "\n".join(mol_list) + + @staticmethod + def rem_template(rem: dict) -> str: + """ + Args: + rem (): + + Returns: + str: REM template. + """ + rem_list = [] + rem_list.append("$rem") + for key, value in rem.items(): + rem_list.append(f" {key} = {value}") + rem_list.append("$end") + return "\n".join(rem_list) + + @staticmethod + def opt_template(opt: dict[str, list]) -> str: + """ + Optimization template. + + Args: + opt (): + + Returns: + str: Optimization template. + """ + opt_list = [] + opt_list.append("$opt") + # loops over all opt sections + for key, value in opt.items(): + opt_list.append(f"{key}") + # loops over all values within the section + for i in value: + opt_list.append(f" {i}") + opt_list.extend((f"END{key}", "")) + # this deletes the empty space after the last section + del opt_list[-1] + opt_list.append("$end") + return "\n".join(opt_list) + + @staticmethod + def pcm_template(pcm: dict) -> str: + """ + PCM run template. + + Args: + pcm (): + + Returns: + str: PCM template. + """ + pcm_list = [] + pcm_list.append("$pcm") + for key, value in pcm.items(): + pcm_list.append(f" {key} {value}") + pcm_list.append("$end") + return "\n".join(pcm_list) + + @staticmethod + def solvent_template(solvent: dict) -> str: + """Solvent template. + + Args: + solvent (): + + Returns: + str: Solvent section. + """ + solvent_list = [] + solvent_list.append("$solvent") + for key, value in solvent.items(): + solvent_list.append(f" {key} {value}") + solvent_list.append("$end") + return "\n".join(solvent_list) + + @staticmethod + def smx_template(smx: dict) -> str: + """ + Args: + smx (): + + Returns: + str: Solvation model with short-range corrections. + """ + smx_list = [] + smx_list.append("$smx") + for key, value in smx.items(): + if value == "tetrahydrofuran": + smx_list.append(f" {key} thf") + # Q-Chem bug, see https://talk.q-chem.com/t/smd-unrecognized-solvent/204 + elif value == "dimethyl sulfoxide": + smx_list.append(f" {key} dmso") + else: + smx_list.append(f" {key} {value}") + smx_list.append("$end") + return "\n".join(smx_list) + + @staticmethod + def scan_template(scan: dict[str, list]) -> str: + """Get string representing Q-Chem input format for scan section. + + Args: + scan (dict): Dictionary with scan section information. + Ex: {"stre": ["3 6 1.5 1.9 0.1"], "tors": ["1 2 3 4 -180 180 15"]}. + """ + scan_list = [] + scan_list.append("$scan") + total_vars = sum(len(v) for v in scan.values()) + if total_vars > 2: + raise ValueError("Q-Chem only supports PES_SCAN with two or less variables.") + for var_type, variables in scan.items(): + if variables not in [None, []]: + for var in variables: + scan_list.append(f" {var_type} {var}") + scan_list.append("$end") + return "\n".join(scan_list) + + @staticmethod + def van_der_waals_template(radii: dict[str, float], mode: str = "atomic") -> str: + """ + Args: + radii (dict): Dictionary with custom van der Waals radii, in + Angstroms, keyed by either atomic number or sequential + atom number (see 'mode' kwarg). + Ex: {1: 1.20, 12: 1.70} + mode: 'atomic' or 'sequential'. In 'atomic' mode (default), dict keys + represent the atomic number associated with each radius (e.g., '12' = carbon). + In 'sequential' mode, dict keys represent the sequential position of + a single specific atom in the input structure. + **NOTE: keys must be given as strings even though they are numbers!**. + + Returns: + str: representing Q-Chem input format for van_der_waals section + """ + vdw_list = [] + vdw_list.append("$van_der_waals") + if mode == "atomic": + vdw_list.append("1") + elif mode == "sequential": + vdw_list.append("2") + else: + raise ValueError(f"Invalid {mode=}, must be 'atomic' or 'sequential'") + + for num, radius in radii.items(): + vdw_list.append(f" {num} {radius}") + vdw_list.append("$end") + return "\n".join(vdw_list) + + @staticmethod + def plots_template(plots: dict) -> str: + """ + Args: + plots (): + + Returns: + str: Plots section. + """ + out = ["$plots"] + for key, value in plots.items(): + out.append(f" {key} {value}") + out += ["$end"] + return "\n".join(out) + + @staticmethod + def nbo_template(nbo: dict) -> str: + """ + Args: + nbo (): + + Returns: + str: NBO section. + """ + nbo_list = [] + nbo_list.append("$nbo") + for key, value in nbo.items(): + nbo_list.append(f" {key} = {value}") + nbo_list.append("$end") + return "\n".join(nbo_list) + + @staticmethod + def svp_template(svp: dict) -> str: + """ + Template for the $svp section. + + Args: + svp: dict of SVP parameters, e.g. + {"rhoiso": "0.001", "nptleb": "1202", "itrngr": "2", "irotgr": "2"} + + Returns: + str: the $svp section. Note that all parameters will be concatenated onto + a single line formatted as a FORTRAN namelist. This is necessary + because the isodensity SS(V)PE model in Q-Chem calls a secondary code. + """ + svp_list = [] + svp_list.append("$svp") + param_list = [f"{_key}={value}" for _key, value in svp.items()] + svp_list.extend((", ".join(param_list), "$end")) + return "\n".join(svp_list) + + @staticmethod + def geom_opt_template(geom_opt: dict) -> str: + """ + Args: + geom_opt (): + + Returns: + str: Geometry optimization section. + """ + geom_opt_list = [] + geom_opt_list.append("$geom_opt") + for key, value in geom_opt.items(): + geom_opt_list.append(f" {key} = {value}") + geom_opt_list.append("$end") + return "\n".join(geom_opt_list) + + @staticmethod + def cdft_template(cdft: list[list[dict]]) -> str: + """ + Args: + cdft: list of lists of dicts. + + Returns: + str: CDFT section. + """ + cdft_list = [] + cdft_list.append("$cdft") + for ii, state in enumerate(cdft, start=1): + for constraint in state: + types = constraint["types"] + cdft_list.append(f" {constraint['value']}") + + type_strings = [] + for typ in types: + if typ is None or typ.lower() in ["c", "charge"]: + type_strings.append("") + elif typ.lower() in ["s", "spin"]: + type_strings.append("s") + else: + raise ValueError("Invalid CDFT constraint type!") + + for coef, first, last, type_string in zip( + constraint["coefficients"], constraint["first_atoms"], constraint["last_atoms"], type_strings + ): + if type_string != "": + cdft_list.append(f" {coef} {first} {last} {type_string}") + else: + cdft_list.append(f" {coef} {first} {last}") + if len(cdft) != 1 and ii < len(state): + cdft_list.append("--------------") + + # Ensure that you don't have a line indicating a state that doesn't exist + if cdft_list[-1] == "--------------": + del cdft_list[-1] + + cdft_list.append("$end") + return "\n".join(cdft_list) + + @staticmethod + def almo_template(almo_coupling: list[list[tuple[int, int]]]) -> str: + """ + Args: + almo: list of lists of int 2-tuples. + + Returns: + str: ALMO coupling section. + """ + almo_list = [] + almo_list.append("$almo_coupling") + + # ALMO coupling calculations always involve 2 states + if len(almo_coupling) != 2: + raise ValueError("ALMO coupling calculations require exactly two states!") + + state_1 = almo_coupling[0] + state_2 = almo_coupling[1] + + for frag in state_1: + # Casting to int probably unnecessary, given type hint + # Doesn't hurt, though + almo_list.append(f" {int(frag[0])} {int(frag[1])}") + almo_list.append(" --") + for frag in state_2: + almo_list.append(f" {int(frag[0])} {int(frag[1])}") + + almo_list.append("$end") + return "\n".join(almo_list) + + @staticmethod + def pcm_nonels_template(pcm_nonels: dict) -> str: + """ + Template for the $pcm_nonels section. + + Arg + pcm_nonels: dict of CMIRS parameters, e.g. + { + "a": "-0.006736", + "b": "0.032698", + "c": "-1249.6", + "d": "-21.405", + "gamma": "3.7", + "solvrho": "0.05", + "delta": 7, + "gaulag_n": 40, + } + + Returns: + str: the $pcm_nonels section. Note that all parameters will be concatenated onto + a single line formatted as a FORTRAN namelist. This is necessary + because the non-electrostatic part of the CMIRS solvation model in Q-Chem + calls a secondary code. + """ + pcm_non_electros = [] + pcm_non_electros.append("$pcm_nonels") + for key, value in pcm_nonels.items(): + # if the value is None, don't write it to output + if value is not None: + pcm_non_electros.append(f" {key} {value}") + pcm_non_electros.append("$end") + return "\n".join(pcm_non_electros) + + @staticmethod + def find_sections(string: str) -> list: + """Find sections in the string. + + Args: + string (str): String + + Returns: + List of sections. + """ + patterns = {"sections": r"^\s*?\$([a-z_]+)", "multiple_jobs": r"(@@@)"} + matches = read_pattern(string, patterns) + # list of the sections present + sections = [val[0] for val in matches["sections"]] + # remove end from sections + sections = [sec for sec in sections if sec != "end"] + # this error should be replaced by a multi job read function when it is added + if "multiple_jobs" in matches: + raise ValueError("Output file contains multiple qchem jobs please parse separately") + if "molecule" not in sections: + raise ValueError("Output file does not contain a molecule section") + if "rem" not in sections: + raise ValueError("Output file does not contain a REM section") + return sections + + @staticmethod + def read_molecule(string: str) -> Molecule | list[Molecule] | Literal["read"]: + """ + Read molecule from string. + + Args: + string (str): String + + Returns: + Molecule + """ + charge = spin_mult = None + patterns = { + "read": r"^\s*\$molecule\n\s*(read)", + "charge": r"^\s*\$molecule\n\s*((?:\-)*\d+)\s+\d+", + "spin_mult": r"^\s*\$molecule\n\s(?:\-)*\d+\s*((?:\-)*\d+)", + "fragment": r"^\s*\$molecule\n\s*(?:\-)*\d+\s+\d+\s*\n\s*(\-\-)", + } + matches = read_pattern(string, patterns) + if "read" in matches: + return "read" + if "charge" in matches: + charge = float(matches["charge"][0][0]) + if "spin_mult" in matches: + spin_mult = int(matches["spin_mult"][0][0]) + multi_mol = "fragment" in matches + + if not multi_mol: + header = r"^\s*\$molecule\n\s*(?:\-)*\d+\s+(?:\-)*\d+" + row = r"\s*([A-Za-z]+)\s+([\d\-\.]+)\s+([\d\-\.]+)\s+([\d\-\.]+)" + footer = r"^\$end" + mol_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + species = [val[0] for val in mol_table[0]] + coords = [[float(val[1]), float(val[2]), float(val[3])] for val in mol_table[0]] + if charge is None: + mol = Molecule(species=species, coords=coords) + else: + mol = Molecule(species=species, coords=coords, charge=charge, spin_multiplicity=spin_mult) + return mol + + header = r"\s*(?:\-)*\d+\s+(?:\-)*\d+" + row = r"\s*([A-Za-z]+)\s+([\d\-\.]+)\s+([\d\-\.]+)\s+([\d\-\.]+)" + footer = r"(:?(:?\-\-)|(:?\$end))" + + molecules = [] + + patterns = {"charge_spin": r"\s*\-\-\s*([\-0-9]+)\s+([\-0-9]+)"} + matches = read_pattern(string, patterns) + + mol_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + for match, table in zip(matches.get("charge_spin"), mol_table): + charge = int(match[0]) + spin = int(match[1]) + species = [val[0] for val in table] + coords = [[float(val[1]), float(val[2]), float(val[3])] for val in table] + mol = Molecule(species=species, coords=coords, charge=charge, spin_multiplicity=spin) + molecules.append(mol) + + return molecules + + @staticmethod + def read_rem(string: str) -> dict: + """Parse rem from string. + + Args: + string (str): String + + Returns: + dict[str, str]: REM section + """ + header = r"^\s*\$rem" + row = r"\s*([a-zA-Z\_\d]+)\s*=?\s*(\S+)" + footer = r"^\s*\$end" + rem_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + return dict(rem_table[0]) + + @staticmethod + def read_opt(string: str) -> dict[str, list]: + """ + Read opt section from string. + + Args: + string (str): String + + Returns: + dict[str, list]: Opt section + """ + patterns = { + "CONSTRAINT": r"^\s*CONSTRAINT", + "FIXED": r"^\s*FIXED", + "DUMMY": r"^\s*DUMMY", + "CONNECT": r"^\s*CONNECT", + } + opt_matches = read_pattern(string, patterns) + opt_sections = list(opt_matches) + opt = {} + if "CONSTRAINT" in opt_sections: + c_header = r"^\s*CONSTRAINT\n" + c_row = r"(\w.*)\n" + c_footer = r"^\s*ENDCONSTRAINT\n" + c_table = read_table_pattern(string, header_pattern=c_header, row_pattern=c_row, footer_pattern=c_footer) + opt["CONSTRAINT"] = [val[0] for val in c_table[0]] + if "FIXED" in opt_sections: + f_header = r"^\s*FIXED\n" + f_row = r"(\w.*)\n" + f_footer = r"^\s*ENDFIXED\n" + f_table = read_table_pattern( + string, + header_pattern=f_header, + row_pattern=f_row, + footer_pattern=f_footer, + ) + opt["FIXED"] = [val[0] for val in f_table[0]] + if "DUMMY" in opt_sections: + d_header = r"^\s*DUMMY\n" + d_row = r"(\w.*)\n" + d_footer = r"^\s*ENDDUMMY\n" + d_table = read_table_pattern( + string, + header_pattern=d_header, + row_pattern=d_row, + footer_pattern=d_footer, + ) + opt["DUMMY"] = [val[0] for val in d_table[0]] + if "CONNECT" in opt_sections: + cc_header = r"^\s*CONNECT\n" + cc_row = r"(\w.*)\n" + cc_footer = r"^\s*ENDCONNECT\n" + cc_table = read_table_pattern( + string, + header_pattern=cc_header, + row_pattern=cc_row, + footer_pattern=cc_footer, + ) + opt["CONNECT"] = [val[0] for val in cc_table[0]] + return opt + + @staticmethod + def read_pcm(string: str) -> dict: + """ + Read pcm parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str]: PCM parameters + """ + header = r"^\s*\$pcm" + row = r"\s*([a-zA-Z\_]+)\s+(\S+)" + footer = r"^\s*\$end" + pcm_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if not pcm_table: + print("No valid PCM inputs found. Note that there should be no '=' characters in PCM input lines.") + return {} + + return dict(pcm_table[0]) + + @staticmethod + def read_vdw(string: str) -> tuple[str, dict]: + """ + Read van der Waals parameters from string. + + Args: + string (str): String + + Returns: + tuple[str, dict]: (vdW mode ('atomic' or 'sequential'), dict of van der Waals radii) + """ + header = r"^\s*\$van_der_waals" + row = r"[^\d]*(\d+).?(\d+.\d+)?.*" + footer = r"^\s*\$end" + vdw_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if not vdw_table: + print("No valid vdW inputs found. Note that there should be no '=' characters in vdW input lines.") + return "", {} + + mode = "sequential" if vdw_table[0][0][0] == 2 else "atomic" + + return mode, dict(vdw_table[0][1:]) + + @staticmethod + def read_solvent(string: str) -> dict: + """ + Read solvent parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str]: Solvent parameters + """ + header = r"^\s*\$solvent" + row = r"\s*([a-zA-Z\_]+)\s+(\S+)" + footer = r"^\s*\$end" + solvent_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if not solvent_table: + print("No valid solvent inputs found. Note that there should be no '=' characters in solvent input lines.") + return {} + + return dict(solvent_table[0]) + + @staticmethod + def read_smx(string: str) -> dict: + """ + Read smx parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str] SMX parameters. + """ + header = r"^\s*\$smx" + row = r"\s*([a-zA-Z\_]+)\s+(\S+)" + footer = r"^\s*\$end" + smx_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if not smx_table: + print("No valid smx inputs found. Note that there should be no '=' characters in smx input lines.") + return {} + smx = dict(smx_table[0]) + if smx["solvent"] == "tetrahydrofuran": + smx["solvent"] = "thf" + # Q-Chem bug, see https://talk.q-chem.com/t/smd-unrecognized-solvent/204 + elif smx["solvent"] == "dimethyl sulfoxide": + smx["solvent"] = "dmso" + return smx + + @staticmethod + def read_scan(string: str) -> dict[str, list]: + """ + Read scan section from a string. + + Args: + string: String to be parsed + + Returns: + Dict representing Q-Chem scan section + """ + header = r"^\s*\$scan" + row = r"\s*(stre|bend|tors|STRE|BEND|TORS)\s+((?:[\-\.0-9]+\s*)+)" + footer = r"^\s*\$end" + scan_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if scan_table == []: + print("No valid scan inputs found. Note that there should be no '=' characters in scan input lines.") + return {} + + stre = [] + bend = [] + tors = [] + for row in scan_table[0]: + if row[0].lower() == "stre": + stre.append(row[1].replace("\n", "").rstrip()) + elif row[0].lower() == "bend": + bend.append(row[1].replace("\n", "").rstrip()) + elif row[0].lower() == "tors": + tors.append(row[1].replace("\n", "").rstrip()) + + if len(stre) + len(bend) + len(tors) > 2: + raise ValueError("No more than two variables are allows in the scan section!") + + return {"stre": stre, "bend": bend, "tors": tors} + + @staticmethod + def read_plots(string: str) -> dict: + """ + Read plots parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str]: plots parameters. + """ + header = r"^\s*\$plots" + row = r"\s*([a-zA-Z\_]+)\s+(\S+)" + footer = r"^\s*\$end" + plots_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if plots_table == []: + print("No valid plots inputs found. Note that there should be no '=' characters in plots input lines.") + return {} + return dict(plots_table[0]) + + @staticmethod + def read_nbo(string: str) -> dict: + """ + Read nbo parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str]: nbo parameters. + """ + header = r"^\s*\$nbo" + row = r"\s*([a-zA-Z\_\d]+)\s*=?\s*(\S+)" + footer = r"^\s*\$end" + nbo_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if nbo_table == []: + print("No valid nbo inputs found.") + return {} + return dict(nbo_table[0]) + + @staticmethod + def read_geom_opt(string: str) -> dict: + """ + Read geom_opt parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str]: geom_opt parameters. + """ + header = r"^\s*\$geom_opt" + row = r"\s*([a-zA-Z\_]+)\s*=?\s*(\S+)" + footer = r"^\s*\$end" + geom_opt_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if geom_opt_table == []: + print("No valid geom_opt inputs found.") + return {} + return dict(geom_opt_table[0]) + + @staticmethod + def read_cdft(string: str) -> list[list[dict]]: + """ + Read cdft parameters from string. + + Args: + string (str): String + + Returns: + list[list[dict]]: cdft parameters + """ + pattern_sec = { + "full_section": r"\$cdft((:?(:?\s*[0-9\.\-]+\s+[0-9]+\s+[0-9]+(:?\s+[A-Za-z]+)?\s*\n)+|" + r"(:?\s*[0-9\.\-]+\s*\n)|(:?\s*\-+\s*\n))+)\$end" + } + + pattern_const = { + "constraint": r"\s*([\-\.0-9]+)\s*\n((?:\s*(?:[\-\.0-9]+)\s+(?:\d+)\s+(?:\d+)(?:\s+[A-Za-z]+)?\s*)+)" + } + + section = read_pattern(string, pattern_sec)["full_section"] + if len(section) == 0: + print("No valid cdft inputs found.") + return [] + + cdft = [] + section = section[0][0] + states = re.split(r"\-{2,25}", section) + for state in states: + state_list = [] + const_out = list(read_pattern(state, pattern_const).get("constraint")) + if len(const_out) == 0: + continue + for const in const_out: + const_dict: dict[str, Any] = { + "value": float(const[0]), + "coefficients": [], + "first_atoms": [], + "last_atoms": [], + "types": [], + } + sub_consts = const[1].strip().split("\n") + for subconst in sub_consts: + tokens = subconst.split() + const_dict["coefficients"].append(float(tokens[0])) + const_dict["first_atoms"].append(int(tokens[1])) + const_dict["last_atoms"].append(int(tokens[2])) + if len(tokens) > 3: + const_dict["types"].append(tokens[3]) + else: + const_dict["types"].append(None) + + state_list.append(const_dict) + + cdft.append(state_list) + + return cdft + + @staticmethod + def read_almo(string: str) -> list[list[tuple[int, int]]]: + """ + Read ALMO coupling parameters from string. + + Args: + string (str): String + + Returns: + list[list[tuple[int, int]]]: ALMO coupling parameters + """ + pattern = { + "key": r"\$almo_coupling\s*\n((?:\s*[\-0-9]+\s+[\-0-9]+\s*\n)+)\s*\-\-" + r"((?:\s*[\-0-9]+\s+[\-0-9]+\s*\n)+)\s*\$end" + } + + section = read_pattern(string, pattern)["key"] + + if len(section) == 0: + print("No valid almo inputs found.") + return [] + + section = section[0] + + almo_coupling: list[list] = [[], []] + + state_1 = section[0] + for line in state_1.strip().split("\n"): + contents = line.split() + almo_coupling[0].append((int(contents[0]), int(contents[1]))) + + state_2 = section[1] + for line in state_2.strip().split("\n"): + contents = line.split() + almo_coupling[1].append((int(contents[0]), int(contents[1]))) + + return almo_coupling + + @staticmethod + def read_svp(string: str) -> dict: + """Read svp parameters from string.""" + header = r"^\s*\$svp" + row = r"(\w.*)\n" + footer = r"^\s*\$end" + svp_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if svp_table == []: + print("No valid svp inputs found.") + return {} + svp_list = svp_table[0][0][0].split(", ") + svp_dict = {} + for s in svp_list: + svp_dict[s.split("=")[0]] = s.split("=")[1] + return svp_dict + + @staticmethod + def read_pcm_nonels(string: str) -> dict: + """ + Read pcm_nonels parameters from string. + + Args: + string (str): String + + Returns: + dict[str, str]: PCM parameters + """ + header = r"^\s*\$pcm_nonels" + row = r"\s*([a-zA-Z\_]+)\s+(.+)" + footer = r"^\s*\$end" + pcm_nonels_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + if not pcm_nonels_table: + print( + "No valid $pcm_nonels inputs found. Note that there should be no '=' " + "characters in $pcm_nonels input lines." + ) + return {} + + return dict(pcm_nonels_table[0]) \ No newline at end of file diff --git a/src/atomate2/jdftx/io/outputs.py b/src/atomate2/jdftx/io/outputs.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/io/sets.py b/src/atomate2/jdftx/io/sets.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/io/utils.py b/src/atomate2/jdftx/io/utils.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py new file mode 100644 index 0000000000..dd8b133155 --- /dev/null +++ b/src/atomate2/jdftx/jobs/core.py @@ -0,0 +1 @@ +from pymatgen.io.core import \ No newline at end of file diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py new file mode 100644 index 0000000000..025ac2abef --- /dev/null +++ b/src/atomate2/jdftx/sets/base.py @@ -0,0 +1,1127 @@ +"""Module defining base VASP input set and generator.""" + +from __future__ import annotations + +import glob +import os +import warnings +from copy import deepcopy +from dataclasses import dataclass, field +from importlib.resources import files as get_mod_path +from itertools import groupby +from pathlib import Path +from typing import TYPE_CHECKING, Any + +import numpy as np +from monty.io import zopen +from monty.serialization import loadfn +from pymatgen.electronic_structure.core import Magmom +from pymatgen.io.core import InputGenerator, InputSet +from pymatgen.io.vasp import Incar, Kpoints, Outcar, Poscar, Potcar, Vasprun +from pymatgen.io.vasp.sets import ( + BadInputSetWarning, + get_valid_magmom_struct, + get_vasprun_outcar, +) +from pymatgen.symmetry.analyzer import SpacegroupAnalyzer +from pymatgen.symmetry.bandstructure import HighSymmKpath + +from atomate2 import SETTINGS +from atomate2.jdftx.io.inputs import JdftInput + +if TYPE_CHECKING: + from collections.abc import Sequence + + from pymatgen.core import Structure + +_BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") + + +class JdftInputSet(InputSet): + """ + A class to represent a JDFTx input file as a JDFTx InputSet. + + Parameters + ---------- + jdftinput + A JdftInput object + """ + + def __init__( + jdftinput: + ) -> None: + self.incar = incar + self.poscar = poscar + self.potcar = potcar + self.kpoints = kpoints + self.optional_files = optional_files or {} + + def write_input( + self, + directory: str | Path, + make_dir: bool = True, + overwrite: bool = True, + potcar_spec: bool = False, + ) -> None: + """Write VASP input files to a directory. + + Parameters + ---------- + directory + Directory to write input files to. + make_dir + Whether to create the directory if it does not already exist. + overwrite + Whether to overwrite an input file if it already exists. + """ + directory = Path(directory) + if make_dir: + os.makedirs(directory, exist_ok=True) + + inputs = {"INCAR": self.incar, "KPOINTS": self.kpoints, "POSCAR": self.poscar} + inputs.update(self.optional_files) + + if isinstance(self.potcar, Potcar): + inputs["POTCAR"] = self.potcar + else: + inputs["POTCAR.spec"] = "\n".join(self.potcar) + + for key, val in inputs.items(): + if val is not None and (overwrite or not (directory / key).exists()): + with zopen(directory / key, mode="wt") as file: + if isinstance(val, Poscar): + # write POSCAR with more significant figures + file.write(val.get_str(significant_figures=16)) + else: + file.write(str(val)) + elif not overwrite and (directory / key).exists(): + raise FileExistsError(f"{directory / key} already exists.") + + @staticmethod + def from_directory( + directory: str | Path, optional_files: dict = None + ) -> VaspInputSet: + """Load a set of VASP inputs from a directory. + + Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read + unless optional_filenames is specified. + + Parameters + ---------- + directory + Directory to read VASP inputs from. + optional_files + Optional files to read in as well as a dict of {filename: Object class}. + Object class must have a static/class method from_file. + """ + directory = Path(directory) + objs = {"INCAR": Incar, "KPOINTS": Kpoints, "POSCAR": Poscar, "POTCAR": Potcar} + + inputs = {} + for name, obj in objs.items(): + if (directory / name).exists(): + inputs[name.lower()] = obj.from_file(directory / name) + else: + # handle the case where there is no KPOINTS file + inputs[name.lower()] = None + + optional_inputs = {} + if optional_files is not None: + for name, obj in optional_files.items(): + optional_inputs[name] = obj.from_file(directory / name) + + return VaspInputSet(**inputs, optional_files=optional_inputs) + + @property + def is_valid(self) -> bool: + """Whether the input set is valid.""" + if self.incar.get("KSPACING", 0) > 0.5 and self.incar.get("ISMEAR", 0) == -5: + warnings.warn( + "Large KSPACING value detected with ISMEAR=-5. Ensure that VASP " + "generates enough KPOINTS, lower KSPACING, or set ISMEAR=0", + BadInputSetWarning, + stacklevel=1, + ) + + ismear = self.incar.get("ISMEAR", 1) + sigma = self.incar.get("SIGMA", 0.2) + if ( + all(elem.is_metal for elem in self.poscar.structure.composition) + and self.incar.get("NSW", 0) > 0 + and (ismear < 0 or (ismear == 0 and sigma > 0.05)) + ): + ismear_docs = "https://www.vasp.at/wiki/index.php/ISMEAR" + msg = "" + if ismear < 0: + msg = f"Relaxation of likely metal with ISMEAR < 0 ({ismear})." + elif ismear == 0 and sigma > 0.05: + msg = f"ISMEAR = 0 with a small SIGMA ({sigma}) detected." + warnings.warn( + f"{msg} See VASP recommendations on ISMEAR for metals ({ismear_docs}).", + BadInputSetWarning, + stacklevel=1, + ) + + algo = self.incar.get("ALGO", "Normal") + if self.incar.get("LHFCALC") and algo not in ("Normal", "All", "Damped"): + warnings.warn( + "Hybrid functionals only support Algo = All, Damped, or Normal.", + BadInputSetWarning, + stacklevel=1, + ) + + if not self.incar.get("LASPH") and ( + self.incar.get("METAGGA") + or self.incar.get("LHFCALC") + or self.incar.get("LDAU") + or self.incar.get("LUSE_VDW") + ): + msg = "LASPH = True should be set for +U, meta-GGAs, hybrids, and vdW-DFT" + warnings.warn(msg, BadInputSetWarning, stacklevel=1) + + return True + + +@dataclass +class VaspInputGenerator(InputGenerator): + """ + A class to generate VASP input sets. + + .. Note:: + Get the magmoms using the following precedence. + + 1. user incar settings + 2. magmoms in input struct + 3. spins in input struct + 4. job config dict + 5. set all magmoms to 0.6 + + Parameters + ---------- + user_incar_settings + User INCAR settings. This allows a user to override INCAR settings, e.g., + setting a different MAGMOM for various elements or species. The config_dict + supports EDIFF_PER_ATOM and EDIFF keys. The former scales with # of atoms, the + latter does not. If both are present, EDIFF is preferred. To force such + settings, just supply user_incar_settings={"EDIFF": 1e-5, "LDAU": False} for + example. The keys 'LDAUU', 'LDAUJ', 'LDAUL' are special cases since pymatgen + defines different values depending on what anions are present in the structure, + so these keys can be defined in one of two ways, e.g. either + {"LDAUU":{"O":{"Fe":5}}} to set LDAUU for Fe to 5 in an oxide, or + {"LDAUU":{"Fe":5}} to set LDAUU to 5 regardless of the input structure. + To set magmoms, pass a dict mapping the strings of species to magnetic + moments, e.g. {"MAGMOM": {"Co": 1}} or {"MAGMOM": {"Fe2+,spin=4": 3.7}} in the + case of a site with Species("Fe2+", spin=4). + If None is given, that key is unset. For example, {"ENCUT": None} will remove + ENCUT from the incar settings. + user_kpoints_settings + Allow user to override kpoints setting by supplying a dict. E.g., + ``{"reciprocal_density": 1000}``. User can also supply a Kpoints object. + user_potcar_settings + Allow user to override POTCARs. E.g., {"Gd": "Gd_3"}. + user_potcar_functional + Functional to use. Default is to use the functional in the config dictionary. + Valid values: "PBE", "PBE_52", "PBE_54", "PBE_64", "LDA", "LDA_52", "LDA_54", + "LDA_64", "PW91", "LDA_US", "PW91_US". + auto_ismear + If true, the values for ISMEAR and SIGMA will be set automatically depending + on the bandgap of the system. If the bandgap is not known (e.g., there is no + previous VASP directory) then ISMEAR=0 and SIGMA=0.2; if the bandgap is zero (a + metallic system) then ISMEAR=2 and SIGMA=0.2; if the system is an insulator, + then ISMEAR=-5 (tetrahedron smearing). Note, this only works when generating the + input set from a previous VASP directory. + auto_ispin + If generating input set from a previous calculation, this controls whether + to disable magnetisation (ISPIN = 1) if the absolute value of all magnetic + moments are less than 0.02. + auto_lreal + If True, automatically use the VASP recommended LREAL based on cell size. + auto_metal_kpoints + If true and the system is metallic, try and use ``reciprocal_density_metal`` + instead of ``reciprocal_density`` for metallic systems. Note, this only works + when generating the input set from a previous VASP directory. + auto_kspacing + If true, automatically use the VASP recommended KSPACING based on bandgap, + i.e. higher kpoint spacing for insulators than metals. Can be boolean or float. + If a float, the value will be interpreted as the bandgap in eV to use for the + KSPACING calculation. + constrain_total_magmom + Whether to constrain the total magmom (NUPDOWN in INCAR) to be the sum of the + initial MAGMOM guess for all species. + validate_magmom + Ensure that missing magmom values are filled in with the default value of 1.0. + use_structure_charge + If set to True, then the overall charge of the structure (``structure.charge``) + is used to set NELECT. + sort_structure + Whether to sort the structure (using the default sort order of + electronegativity) before generating input files. Defaults to True, the behavior + you would want most of the time. This ensures that similar atomic species are + grouped together. + force_gamma + Force gamma centered kpoint generation. + vdw + Adds default parameters for van-der-Waals functionals supported by VASP to + INCAR. Supported functionals are: DFT-D2, undamped DFT-D3, DFT-D3 with + Becke-Jonson damping, Tkatchenko-Scheffler, Tkatchenko-Scheffler with iterative + Hirshfeld partitioning, MBD@rSC, dDsC, Dion's vdW-DF, DF2, optPBE, optB88, + optB86b and rVV10. + symprec + Tolerance for symmetry finding, used for line mode band structure k-points. + config_dict + The config dictionary to use containing the base input set settings. + inherit_incar + Whether to inherit INCAR settings from previous calculation. This might be + useful to port Custodian fixes to child jobs but can also be dangerous e.g. + when switching from GGA to meta-GGA or relax to static jobs. Defaults to True. + """ + + user_incar_settings: dict = field(default_factory=dict) + user_kpoints_settings: dict | Kpoints = field(default_factory=dict) + user_potcar_settings: dict = field(default_factory=dict) + user_potcar_functional: str = None + auto_ismear: bool = True + auto_ispin: bool = False + auto_lreal: bool = False + auto_kspacing: bool | float = False + auto_metal_kpoints: bool = True + constrain_total_magmom: bool = False + validate_magmom: bool = True + use_structure_charge: bool = False + sort_structure: bool = True + force_gamma: bool = True + symprec: float = SETTINGS.SYMPREC + vdw: str = None + # copy _BASE_VASP_SET to ensure each class instance has its own copy + # otherwise in-place changes can affect other instances + config_dict: dict = field(default_factory=lambda: _BASE_VASP_SET) + inherit_incar: bool = None + + def __post_init__(self) -> None: + """Post init formatting of arguments.""" + self.vdw = None if self.vdw is None else self.vdw.lower() + + if self.user_incar_settings.get("KSPACING") and self.user_kpoints_settings: + warnings.warn( + "You have specified KSPACING and also supplied kpoints settings. " + "KSPACING only has effect when there is no KPOINTS file. Since both " + "settings were given, pymatgen will generate a KPOINTS file and ignore " + "KSPACING. Remove the `user_kpoints_settings` argument to enable " + "KSPACING.", + BadInputSetWarning, + stacklevel=1, + ) + + if self.vdw: + from pymatgen.io.vasp.sets import MODULE_DIR as PMG_SET_DIR + + vdw_par = loadfn(PMG_SET_DIR / "vdW_parameters.yaml") + if self.vdw not in vdw_par: + raise KeyError( + "Invalid or unsupported van-der-Waals functional. Supported " + f"functionals are {list(vdw_par)}" + ) + self.config_dict["INCAR"].update(vdw_par[self.vdw]) + + # read the POTCAR_FUNCTIONAL from the .yaml + self.potcar_functional = self.config_dict.get("POTCAR_FUNCTIONAL", "PS") + + # warn if a user is overriding POTCAR_FUNCTIONAL + if ( + self.user_potcar_functional + and self.user_potcar_functional != self.potcar_functional + ): + warnings.warn( + "Overriding the POTCAR functional is generally not recommended " + "as it can significantly affect the results of calculations and " + "compatibility with other calculations done with the same input set. " + "Note that some POTCAR symbols specified in the configuration file may " + "not be available in the selected functional.", + BadInputSetWarning, + stacklevel=1, + ) + self.potcar_functional = self.user_potcar_functional + + if self.user_potcar_settings: + warnings.warn( + "Overriding POTCARs is generally not recommended as it can " + "significantly affect the results of calculations and compatibility " + "with other calculations done with the same input set. In many " + "instances, it is better to write a subclass of a desired input set and" + " override the POTCAR in the subclass to be explicit on the " + "differences.", + BadInputSetWarning, + stacklevel=1, + ) + for k, v in self.user_potcar_settings.items(): + self.config_dict["POTCAR"][k] = v + + if self.inherit_incar is None: + self.inherit_incar = SETTINGS.VASP_INHERIT_INCAR + + def get_input_set( + self, + structure: Structure = None, + prev_dir: str | Path = None, + potcar_spec: bool = False, + ) -> VaspInputSet: + """Get a VASP input set. + + Note, if both ``structure`` and ``prev_dir`` are set, then the structure + specified will be preferred over the final structure from the last VASP run. + + Parameters + ---------- + structure + A structure. + prev_dir + A previous directory to generate the input set from. + potcar_spec + Instead of generating a Potcar object, use a list of potcar symbols. This + will be written as a "POTCAR.spec" file. This is intended to help sharing an + input set with people who might not have a license to specific Potcar files. + Given a "POTCAR.spec", the specific POTCAR file can be re-generated using + pymatgen with the "generate_potcar" function in the pymatgen CLI. + + Returns + ------- + VaspInputSet + A VASP input set. + """ + structure, prev_incar, bandgap, ispin, vasprun, outcar = self._get_previous( + structure, prev_dir + ) + prev_incar = prev_incar if self.inherit_incar else {} + kwds = { + "structure": structure, + "prev_incar": prev_incar, + "bandgap": bandgap, + "vasprun": vasprun, + "outcar": outcar, + } + incar_updates = self.get_incar_updates(**kwds) + kpoints_updates = self.get_kpoints_updates(**kwds) + kspacing = self._kspacing(incar_updates) + kpoints = self._get_kpoints(structure, kpoints_updates, kspacing, bandgap) + incar = self._get_incar( + structure, + kpoints, + prev_incar, + incar_updates, + bandgap=bandgap, + ispin=ispin, + ) + site_properties = structure.site_properties + poscar = Poscar( + structure, + velocities=site_properties.get("velocities"), + predictor_corrector=site_properties.get("predictor_corrector"), + predictor_corrector_preamble=structure.properties.get( + "predictor_corrector_preamble" + ), + lattice_velocities=structure.properties.get("lattice_velocities"), + ) + return VaspInputSet( + incar=incar, + kpoints=kpoints, + poscar=poscar, + potcar=self._get_potcar(structure, potcar_spec=potcar_spec), + ) + + def get_incar_updates( + self, + structure: Structure, + prev_incar: dict = None, + bandgap: float = 0.0, + vasprun: Vasprun = None, + outcar: Outcar = None, + ) -> dict: + """Get updates to the INCAR for this calculation type. + + Parameters + ---------- + structure + A structure. + prev_incar + An incar from a previous calculation. + bandgap + The band gap. + vasprun + A vasprun from a previous calculation. + outcar + An outcar from a previous calculation. + + Returns + ------- + dict + A dictionary of updates to apply. + """ + raise NotImplementedError + + def get_kpoints_updates( + self, + structure: Structure, + prev_incar: dict = None, + bandgap: float = 0.0, + vasprun: Vasprun = None, + outcar: Outcar = None, + ) -> dict: + """Get updates to the kpoints configuration for this calculation type. + + Note, these updates will be ignored if the user has set user_kpoint_settings. + + Parameters + ---------- + structure + A structure. + prev_incar + An incar from a previous calculation. + bandgap + The band gap. + vasprun + A vasprun from a previous calculation. + outcar + An outcar from a previous calculation. + + Returns + ------- + dict + A dictionary of updates to apply to the KPOINTS config. + """ + return {} + + def get_nelect(self, structure: Structure) -> float: + """Get the default number of electrons for a given structure. + + Parameters + ---------- + structure + A structure. + + Returns + ------- + float + Number of electrons for the structure. + """ + potcar = self._get_potcar(structure, potcar_spec=False) + map_elem_electrons = {p.element: p.nelectrons for p in potcar} + comp = structure.composition.element_composition + n_electrons = sum( + num_atoms * map_elem_electrons[str(el)] for el, num_atoms in comp.items() + ) + + return n_electrons - (structure.charge if self.use_structure_charge else 0) + + def _get_previous( + self, structure: Structure = None, prev_dir: str | Path = None + ) -> tuple: + """Load previous calculation outputs and decide which structure to use.""" + if structure is None and prev_dir is None: + raise ValueError("Either structure or prev_dir must be set") + + prev_incar = {} + prev_structure = None + vasprun = None + outcar = None + bandgap = None + ispin = None + if prev_dir: + vasprun, outcar = get_vasprun_outcar(prev_dir) + + path_prev_dir = Path(prev_dir) + + # CONTCAR is already renamed POSCAR + contcars = list(glob.glob(str(path_prev_dir / "POSCAR*"))) + contcar_file_fullpath = str(path_prev_dir / "POSCAR") + contcar_file = ( + contcar_file_fullpath + if contcar_file_fullpath in contcars + else max(contcars) + ) + contcar = Poscar.from_file(contcar_file) + + if vasprun.efermi is None: + # VASP doesn't output efermi in vasprun if IBRION = 1 + vasprun.efermi = outcar.efermi + + bs = vasprun.get_band_structure(efermi="smart") + prev_incar = vasprun.incar + # use structure from CONTCAR as it is written to greater + # precision than in the vasprun + prev_structure = contcar.structure + bandgap = 0 if bs.is_metal() else bs.get_band_gap()["energy"] + + if self.auto_ispin: + # turn off spin when magmom for every site is smaller than 0.02. + ispin = _get_ispin(vasprun, outcar) + + structure = structure if structure is not None else prev_structure + structure = self._get_structure(structure) + + return structure, prev_incar, bandgap, ispin, vasprun, outcar + + def _get_structure(self, structure: Structure) -> Structure: + """Get the standardized structure.""" + for site in structure: + if "magmom" in site.properties and isinstance( + site.properties["magmom"], Magmom + ): + # required to fix bug in get_valid_magmom_struct + site.properties["magmom"] = list(site.properties["magmom"]) + + if self.sort_structure: + structure = structure.get_sorted_structure() + + if self.validate_magmom: + get_valid_magmom_struct(structure, spin_mode="auto", inplace=True) + return structure + + def _get_potcar(self, structure: Structure, potcar_spec: bool = False) -> Potcar: + """Get the POTCAR.""" + elements = [a[0] for a in groupby([s.specie.symbol for s in structure])] + potcar_symbols = [self.config_dict["POTCAR"].get(el, el) for el in elements] + + if potcar_spec: + return potcar_symbols + + potcar = Potcar(potcar_symbols, functional=self.potcar_functional) + + # warn if the selected POTCARs do not correspond to the chosen potcar_functional + for psingle in potcar: + if self.potcar_functional not in psingle.identify_potcar()[0]: + warnings.warn( + f"POTCAR data with symbol {psingle.symbol} is not known by pymatgen" + " to correspond with the selected potcar_functional " + f"{self.potcar_functional}. This POTCAR is known to correspond with" + f" functionals {psingle.identify_potcar(mode='data')[0]}. Please " + "verify that you are using the right POTCARs!", + BadInputSetWarning, + stacklevel=1, + ) + return potcar + + def _get_incar( + self, + structure: Structure, + kpoints: Kpoints, + previous_incar: dict = None, + incar_updates: dict = None, + bandgap: float = None, + ispin: int = None, + ) -> Incar: + """Get the INCAR.""" + previous_incar = previous_incar or {} + incar_updates = incar_updates or {} + incar_settings = dict(self.config_dict["INCAR"]) + config_magmoms = incar_settings.get("MAGMOM", {}) + auto_updates = {} + + # apply user incar settings to SETTINGS not to INCAR + _apply_incar_updates(incar_settings, self.user_incar_settings) + + # generate incar + incar = Incar() + for key, val in incar_settings.items(): + if key == "MAGMOM": + incar[key] = get_magmoms( + structure, + magmoms=self.user_incar_settings.get("MAGMOM", {}), + config_magmoms=config_magmoms, + ) + elif key in ("LDAUU", "LDAUJ", "LDAUL") and incar_settings.get( + "LDAU", False + ): + incar[key] = _get_u_param(key, val, structure) + elif key.startswith("EDIFF") and key != "EDIFFG": + incar["EDIFF"] = _get_ediff(key, val, structure, incar_settings) + else: + incar[key] = val + _set_u_params(incar, incar_settings, structure) + + # apply previous incar settings, be careful not to override user_incar_settings + # also skip LDAU/MAGMOM as structure may have changed. + skip = list(self.user_incar_settings) + skip += ["MAGMOM", "NUPDOWN", "LDAUU", "LDAUL", "LDAUJ", "LMAXMIX"] + _apply_incar_updates(incar, previous_incar, skip=skip) + + if self.constrain_total_magmom: + nupdown = sum(mag if abs(mag) > 0.6 else 0 for mag in incar["MAGMOM"]) + if abs(nupdown - round(nupdown)) > 1e-5: + warnings.warn( + "constrain_total_magmom was set to True, but the sum of MAGMOM " + "values is not an integer. NUPDOWN is meant to set the spin " + "multiplet and should typically be an integer. You are likely " + "better off changing the values of MAGMOM or simply setting " + "NUPDOWN directly in your INCAR settings.", + UserWarning, + stacklevel=1, + ) + auto_updates["NUPDOWN"] = nupdown + + if self.use_structure_charge: + auto_updates["NELECT"] = self.get_nelect(structure) + + # handle auto ISPIN + if ispin is not None and "ISPIN" not in self.user_incar_settings: + auto_updates["ISPIN"] = ispin + + if self.auto_ismear: + bandgap_tol = getattr(self, "bandgap_tol", SETTINGS.BANDGAP_TOL) + if bandgap is None: + # don't know if we are a metal or insulator so set ISMEAR and SIGMA to + # be safe with the most general settings + auto_updates.update(ISMEAR=0, SIGMA=0.2) + elif bandgap <= bandgap_tol: + auto_updates.update(ISMEAR=2, SIGMA=0.2) # metal + else: + auto_updates.update(ISMEAR=-5, SIGMA=0.05) # insulator + + if self.auto_lreal: + auto_updates["LREAL"] = _get_recommended_lreal(structure) + + if self.auto_kspacing is False: + bandgap = None # don't auto-set KSPACING based on bandgap + elif isinstance(self.auto_kspacing, float): + # interpret auto_kspacing as bandgap and set KSPACING based on user input + bandgap = self.auto_kspacing + + _set_kspacing(incar, incar_settings, self.user_incar_settings, bandgap, kpoints) + + # apply updates from auto options, careful not to override user_incar_settings + _apply_incar_updates(incar, auto_updates, skip=list(self.user_incar_settings)) + + # apply updates from inputset generator + _apply_incar_updates(incar, incar_updates, skip=list(self.user_incar_settings)) + + # Remove unused INCAR parameters + _remove_unused_incar_params(incar, skip=list(self.user_incar_settings)) + + # Finally, re-apply `self.user_incar_settings` to make sure any accidentally + # overwritten settings are changed back to the intended values. + # skip dictionary parameters to avoid dictionaries appearing in the INCAR + skip = ["LDAUU", "LDAUJ", "LDAUL", "MAGMOM"] + _apply_incar_updates(incar, self.user_incar_settings, skip=skip) + + return incar + + def _get_kpoints( + self, + structure: Structure, + kpoints_updates: dict[str, Any] | None, + kspacing: float | None, + bandgap: float | None, + ) -> Kpoints | None: + """Get the kpoints file.""" + kpoints_updates = kpoints_updates or {} + + # use user setting if set otherwise default to base config settings + if self.user_kpoints_settings != {}: + kconfig = deepcopy(self.user_kpoints_settings) + else: + # apply updates to k-points config + kconfig = deepcopy(self.config_dict.get("KPOINTS", {})) + kconfig.update(kpoints_updates) + + # Return None if KSPACING is set and no other user k-points settings have been + # specified, because this will cause VASP to generate the kpoints automatically + if kspacing and not self.user_kpoints_settings: + return None + + if isinstance(kconfig, Kpoints): + return kconfig + + explicit = ( + kconfig.get("explicit") + or len(kconfig.get("added_kpoints", [])) > 0 + or "zero_weighted_reciprocal_density" in kconfig + or "zero_weighted_line_density" in kconfig + ) + # handle length generation first as this doesn't support any additional options + if kconfig.get("length"): + if explicit: + raise ValueError( + "length option cannot be used with explicit k-point generation, " + "added_kpoints, or zero weighted k-points." + ) + # If length is in kpoints settings use Kpoints.automatic + return Kpoints.automatic(kconfig["length"]) + + base_kpoints = None + if kconfig.get("line_density"): + # handle line density generation + kpath = HighSymmKpath(structure, **kconfig.get("kpath_kwargs", {})) + frac_k_points, k_points_labels = kpath.get_kpoints( + line_density=kconfig["line_density"], coords_are_cartesian=False + ) + base_kpoints = Kpoints( + comment="Non SCF run along symmetry lines", + style=Kpoints.supported_modes.Reciprocal, + num_kpts=len(frac_k_points), + kpts=frac_k_points, + labels=k_points_labels, + kpts_weights=[1] * len(frac_k_points), + ) + elif kconfig.get("grid_density") or kconfig.get("reciprocal_density"): + # handle regular weighted k-point grid generation + if kconfig.get("grid_density"): + base_kpoints = Kpoints.automatic_density( + structure, int(kconfig["grid_density"]), self.force_gamma + ) + elif kconfig.get("reciprocal_density"): + if ( + bandgap == 0 + and kconfig.get("reciprocal_density_metal") + and self.auto_metal_kpoints + ): + density = kconfig["reciprocal_density_metal"] + else: + density = kconfig["reciprocal_density"] + base_kpoints = Kpoints.automatic_density_by_vol( + structure, density, self.force_gamma + ) + if explicit: + sga = SpacegroupAnalyzer(structure, symprec=self.symprec) + mesh = sga.get_ir_reciprocal_mesh(base_kpoints.kpts[0]) + base_kpoints = Kpoints( + comment="Uniform grid", + style=Kpoints.supported_modes.Reciprocal, + num_kpts=len(mesh), + kpts=[i[0] for i in mesh], + kpts_weights=[i[1] for i in mesh], + ) + else: + # if not explicit that means no other options have been specified + # so we can return the k-points as is + return base_kpoints + + zero_weighted_kpoints = None + if kconfig.get("zero_weighted_line_density"): + # zero_weighted k-points along line mode path + kpath = HighSymmKpath(structure) + frac_k_points, k_points_labels = kpath.get_kpoints( + line_density=kconfig["zero_weighted_line_density"], + coords_are_cartesian=False, + ) + zero_weighted_kpoints = Kpoints( + comment="Hybrid run along symmetry lines", + style=Kpoints.supported_modes.Reciprocal, + num_kpts=len(frac_k_points), + kpts=frac_k_points, + labels=k_points_labels, + kpts_weights=[0] * len(frac_k_points), + ) + elif kconfig.get("zero_weighted_reciprocal_density"): + zero_weighted_kpoints = Kpoints.automatic_density_by_vol( + structure, kconfig["zero_weighted_reciprocal_density"], self.force_gamma + ) + sga = SpacegroupAnalyzer(structure, symprec=self.symprec) + mesh = sga.get_ir_reciprocal_mesh(zero_weighted_kpoints.kpts[0]) + zero_weighted_kpoints = Kpoints( + comment="Uniform grid", + style=Kpoints.supported_modes.Reciprocal, + num_kpts=len(mesh), + kpts=[i[0] for i in mesh], + kpts_weights=[0 for i in mesh], + ) + + added_kpoints = None + if kconfig.get("added_kpoints"): + added_kpoints = Kpoints( + comment="Specified k-points only", + style=Kpoints.supported_modes.Reciprocal, + num_kpts=len(kconfig.get("added_kpoints")), + kpts=kconfig.get("added_kpoints"), + labels=["user-defined"] * len(kconfig.get("added_kpoints")), + kpts_weights=[0] * len(kconfig.get("added_kpoints")), + ) + + if base_kpoints and not (added_kpoints or zero_weighted_kpoints): + return base_kpoints + if added_kpoints and not (base_kpoints or zero_weighted_kpoints): + return added_kpoints + + # do some sanity checking + if "line_density" in kconfig and zero_weighted_kpoints: + raise ValueError( + "Cannot combined line_density and zero weighted k-points options" + ) + if zero_weighted_kpoints and not base_kpoints: + raise ValueError( + "Zero weighted k-points must be used with reciprocal_density or " + "grid_density options" + ) + if not (base_kpoints or zero_weighted_kpoints or added_kpoints): + raise ValueError( + "Invalid k-point generation algo. Supported Keys are 'grid_density' " + "for Kpoints.automatic_density generation, 'reciprocal_density' for " + "KPoints.automatic_density_by_vol generation, 'length' for " + "Kpoints.automatic generation, 'line_density' for line mode generation," + " 'added_kpoints' for specific k-points to include, " + " 'zero_weighted_reciprocal_density' for a zero weighted uniform mesh," + " or 'zero_weighted_line_density' for a zero weighted line mode mesh." + ) + + return _combine_kpoints(base_kpoints, zero_weighted_kpoints, added_kpoints) + + def _kspacing(self, incar_updates: dict[str, Any]) -> float | None: + """Get KSPACING value based on the config dict, updates and user settings.""" + key = "KSPACING" + return self.user_incar_settings.get( + key, incar_updates.get(key, self.config_dict["INCAR"].get(key)) + ) + + +def get_magmoms( + structure: Structure, + magmoms: dict[str, float] = None, + config_magmoms: dict[str, float] = None, +) -> list[float]: + """Get the mamgoms using the following precedence. + + 1. user incar settings + 2. magmoms in input struct + 3. spins in input struct + 4. job config dict + 5. set all magmoms to 0.6 + """ + magmoms = magmoms or {} + config_magmoms = config_magmoms or {} + mag = [] + msg = ( + "Co without an oxidation state is initialized as low spin by default in " + "Atomate2. If this default behavior is not desired, please set the spin on the " + "magmom on the site directly to ensure correct initialization." + ) + for site in structure: + specie = str(site.specie) + if specie in magmoms: + mag.append(magmoms.get(specie)) + elif hasattr(site, "magmom"): + mag.append(site.magmom) + elif hasattr(site.specie, "spin") and site.specie.spin is not None: + mag.append(site.specie.spin) + elif specie in config_magmoms: + if site.specie.symbol == "Co" and config_magmoms[specie] <= 1.0: + warnings.warn(msg, stacklevel=2) + mag.append(config_magmoms.get(specie)) + else: + if site.specie.symbol == "Co": + warnings.warn(msg, stacklevel=2) + mag.append(magmoms.get(site.specie.symbol, 0.6)) + return mag + + +def _get_u_param( + lda_param: str, lda_config: dict[str, Any], structure: Structure +) -> list[float]: + """Get U parameters.""" + comp = structure.composition + elements = sorted((el for el in comp.elements if comp[el] > 0), key=lambda e: e.X) + most_electroneg = elements[-1].symbol + poscar = Poscar(structure) + + if hasattr(structure[0], lda_param.lower()): + m = {site.specie.symbol: getattr(site, lda_param.lower()) for site in structure} + return [m[sym] for sym in poscar.site_symbols] + if isinstance(lda_config.get(most_electroneg, 0), dict): + # lookup specific LDAU if specified for most_electroneg atom + return [lda_config[most_electroneg].get(sym, 0) for sym in poscar.site_symbols] + return [ + lda_config.get(sym, 0) + if isinstance(lda_config.get(sym, 0), (float, int)) + else 0 + for sym in poscar.site_symbols + ] + + +def _get_ediff( + param: str, value: str | float, structure: Structure, incar_settings: dict[str, Any] +) -> float: + """Get EDIFF.""" + if incar_settings.get("EDIFF") is None and param == "EDIFF_PER_ATOM": + return float(value) * structure.num_sites + return float(incar_settings["EDIFF"]) + + +def _set_u_params( + incar: Incar, incar_settings: dict[str, Any], structure: Structure +) -> None: + """Modify INCAR for use with U parameters.""" + has_u = incar_settings.get("LDAU") and sum(incar["LDAUU"]) > 0 + + if not has_u: + ldau_keys = [key for key in incar if key.startswith("LDAU")] + for key in ldau_keys: + incar.pop(key, None) + + # Modify LMAXMIX if you have d or f electrons present. Note that if the user + # explicitly sets LMAXMIX in settings it will override this logic (setdefault keeps + # current value). Previously, this was only set if Hubbard U was enabled as per the + # VASP manual but following an investigation it was determined that this would lead + # to a significant difference between SCF -> NonSCF even without Hubbard U enabled. + # Thanks to Andrew Rosen for investigating and reporting. + blocks = [site.specie.block for site in structure] + if "f" in blocks: # contains f-electrons + incar.setdefault("LMAXMIX", 6) + elif "d" in blocks: # contains d-electrons + incar.setdefault("LMAXMIX", 4) + + +def _apply_incar_updates( + incar: dict[str, Any], updates: dict[str, Any], skip: Sequence[str] = () +) -> None: + """ + Apply updates to an INCAR file. + + Parameters + ---------- + incar + An incar. + updates + Updates to apply. + skip + Keys to skip. + """ + for key, val in updates.items(): + if key in skip: + continue + + if val is None: + incar.pop(key, None) + else: + incar[key] = val + + +def _remove_unused_incar_params( + incar: dict[str, Any], skip: Sequence[str] = () +) -> None: + """ + Remove INCAR parameters that are not actively used by VASP. + + Parameters + ---------- + incar + An incar. + skip + Keys to skip. + """ + # Turn off IBRION/ISIF/POTIM if NSW = 0 + opt_flags = ["EDIFFG", "IBRION", "ISIF", "POTIM"] + if incar.get("NSW", 0) == 0: + for opt_flag in opt_flags: + if opt_flag not in skip: + incar.pop(opt_flag, None) + + # Remove MAGMOMs if they aren't used + if incar.get("ISPIN", 1) == 1 and "MAGMOM" not in skip: + incar.pop("MAGMOM", None) + + # Turn off +U flags if +U is not even used + ldau_flags = ("LDAUU", "LDAUJ", "LDAUL", "LDAUTYPE") + if not incar.get("LDAU"): + for ldau_flag in ldau_flags: + if ldau_flag not in skip: + incar.pop(ldau_flag, None) + + +def _combine_kpoints(*kpoints_objects: Kpoints) -> Kpoints: + """Combine k-points files together.""" + labels, kpoints, weights = [], [], [] + + recip_mode = Kpoints.supported_modes.Reciprocal + for kpoints_object in filter(None, kpoints_objects): + if kpoints_object.style != recip_mode: + raise ValueError( + f"Can only combine kpoints with style {recip_mode}, " + f"got {kpoints_object.style}" + ) + labels.append(kpoints_object.labels or [""] * len(kpoints_object.kpts)) + + weights.append(kpoints_object.kpts_weights) + kpoints.append(kpoints_object.kpts) + + labels = np.concatenate(labels).tolist() + weights = np.concatenate(weights).tolist() + kpoints = np.concatenate(kpoints) + return Kpoints( + comment="Combined k-points", + style=recip_mode, + num_kpts=len(kpoints), + kpts=kpoints, + labels=labels, + kpts_weights=weights, + ) + + +def _get_ispin(vasprun: Vasprun | None, outcar: Outcar | None) -> int: + """Get value of ISPIN depending on the magnetisation in the OUTCAR and vasprun.""" + if outcar is not None and outcar.magnetization is not None: + # Turn off spin when magmom for every site is smaller than 0.02. + site_magmom = np.array([i["tot"] for i in outcar.magnetization]) + return 2 if np.any(np.abs(site_magmom) > 0.02) else 1 + if vasprun is not None: + return 2 if vasprun.is_spin else 1 + return 2 + + +def _get_recommended_lreal(structure: Structure) -> str | bool: + """Get recommended LREAL flag based on the structure.""" + return "Auto" if structure.num_sites > 16 else False + + +def _get_kspacing(bandgap: float, tol: float = 1e-4) -> float: + """Get KSPACING based on a band gap.""" + if bandgap <= tol: # metallic + return 0.22 + + rmin = max(1.5, 25.22 - 2.87 * bandgap) # Eq. 25 + kspacing = 2 * np.pi * 1.0265 / (rmin - 1.0183) # Eq. 29 + + # cap kspacing at a max of 0.44, per internal benchmarking + return min(kspacing, 0.44) + + +def _set_kspacing( + incar: Incar, + incar_settings: dict, + user_incar_settings: dict, + bandgap: float | None, + kpoints: Kpoints | None, +) -> Incar: + """ + Set KSPACING in an INCAR. + + if kpoints is not None then unset any KSPACING + if kspacing set in user_incar_settings then use that + if auto_kspacing then do that + if kspacing is set in config use that. + if from_prev is True, ISMEAR will be set according to the band gap. + """ + if kpoints is not None: + # unset KSPACING as we are using a KPOINTS file + incar.pop("KSPACING", None) + + # Ensure adequate number of KPOINTS are present for the tetrahedron method + # (ISMEAR=-5). If KSPACING is in the INCAR file the number of kpoints is not + # known before calling VASP, but a warning is raised when the KSPACING value is + # > 0.5 (2 reciprocal Angstrom). An error handler in Custodian is available to + # correct overly large KSPACING values (small number of kpoints) if necessary. + if np.prod(kpoints.kpts) < 4 and incar.get("ISMEAR", 0) == -5: + incar["ISMEAR"] = 0 + + elif "KSPACING" in user_incar_settings: + incar["KSPACING"] = user_incar_settings["KSPACING"] + + elif incar_settings.get("KSPACING") and isinstance(bandgap, (int, float)): + # will always default to 0.22 in first run as one + # cannot be sure if one treats a metal or + # semiconductor/insulator + incar["KSPACING"] = _get_kspacing(bandgap) + # This should default to ISMEAR=0 if band gap is not known (first computation) + # if not from_prev: + # # be careful to not override user_incar_settings + + elif incar_settings.get("KSPACING"): + incar["KSPACING"] = incar_settings["KSPACING"] + + return incar diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py new file mode 100644 index 0000000000..e69de29bb2 From 1e508014eb81bbb2ab236f931403af6fee822b5d Mon Sep 17 00:00:00 2001 From: unknown Date: Tue, 16 Jul 2024 11:03:03 -0600 Subject: [PATCH 002/203] adding sets, jobs, pymatge/io and emmet skeleton files --- src/atomate2/jdftx/emmet/README.md | 6 + .../jdftx/emmet/core/jdftx/calculation.py | 720 ++++++++++++++++++ src/atomate2/jdftx/emmet/jdftx_tasks.py | 649 ++++++++++++++++ src/atomate2/jdftx/io/inputs.py | 2 +- src/atomate2/jdftx/jobs/base.py | 291 +++++++ src/atomate2/jdftx/sets/base.py | 47 +- src/atomate2/jdftx/sets/core.py | 53 ++ 7 files changed, 1743 insertions(+), 25 deletions(-) create mode 100644 src/atomate2/jdftx/emmet/README.md create mode 100644 src/atomate2/jdftx/emmet/core/jdftx/calculation.py create mode 100644 src/atomate2/jdftx/emmet/jdftx_tasks.py diff --git a/src/atomate2/jdftx/emmet/README.md b/src/atomate2/jdftx/emmet/README.md new file mode 100644 index 0000000000..bc5b4be3c1 --- /dev/null +++ b/src/atomate2/jdftx/emmet/README.md @@ -0,0 +1,6 @@ +# JDFTx emmet scipts + +jdftx_tasks.py should eventually be migrated to emmet.core.jdft_tasks.py. +core/jdftx/calculation.py should follow the same path in the emmet repo + +It is being kept here for deployment speed. \ No newline at end of file diff --git a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py new file mode 100644 index 0000000000..b284ad0ba2 --- /dev/null +++ b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py @@ -0,0 +1,720 @@ +"""Core definitions of a QChem calculation document.""" + +# mypy: ignore-errors + +import logging +from pathlib import Path +from typing import Any, Dict, List, Optional, Union + +import numpy as np +import warnings +from pydantic import field_validator, BaseModel, Field, ConfigDict +from datetime import datetime +from pymatgen.io.qchem.inputs import QCInput +from pymatgen.io.qchem.outputs import QCOutput +from pymatgen.core.structure import Molecule +from collections import OrderedDict +import re + +from emmet.core.qchem.calc_types import ( + LevelOfTheory, + CalcType, + TaskType, +) +from emmet.core.qchem.calc_types.calc_types import ( + FUNCTIONALS, + BASIS_SETS, +) + +# from emmet.core.qchem.calc_types.em_utils import ( +# level_of_theory, +# task_type, +# calc_type, +# ) + +from emmet.core.qchem.task import QChemStatus + +functional_synonyms = { + "b97mv": "b97m-v", + "b97mrv": "b97m-rv", + "wb97xd": "wb97x-d", + "wb97xd3": "wb97x-d3", + "wb97xv": "wb97x-v", + "wb97mv": "wb97m-v", +} + +smd_synonyms = { + "DIELECTRIC=7,230;N=1,410;ALPHA=0,000;BETA=0,859;GAMMA=36,830;PHI=0,000;PSI=0,000": "diglyme", + "DIELECTRIC=18,500;N=1,415;ALPHA=0,000;BETA=0,735;GAMMA=20,200;PHI=0,000;PSI=0,000": "3:7 EC:EMC", +} + +__author__ = "Rishabh D. Guha " +logger = logging.getLogger(__name__) + +# class QChemObject(ValueEnum): +# Not sure but can we have something like GRAD and HESS +# as QChem data objects + + +class CalculationInput(BaseModel): + """ + Document defining QChem calculation inputs. + """ + + initial_molecule: Optional[Molecule] = Field( + None, description="input molecule geometry before the QChem calculation" + ) + + # parameters: Dict[str, Any] = Field( + # None, description = "Parameters from a previous QChem calculation." + # ) + + charge: int = Field(None, description="The charge of the input molecule") + + rem: Optional[Dict[str, Any]] = Field( + None, + description="The rem dict of the input file which has all the input parameters", + ) + + job_type: str = Field( + None, description="The type of QChem calculation being performed" + ) + + opt: Optional[Dict[str, Any]] = Field( + None, + description="A dictionary of opt section. For instance atom constraints and fixed atoms. Go to QCInput definition for more details.", + ) + + pcm: Optional[Dict[str, Any]] = Field( + None, description="A dictionary for the PCM solvent details if used" + ) + + solvent: Optional[Dict[str, Any]] = Field( + None, + description="The solvent parameters used if the PCM solvent model has been employed", + ) + + smx: Optional[Dict[str, Any]] = Field( + None, + description="A dictionary for the solvent parameters if the SMD solvent method has been employed", + ) + + vdw_mode: Optional[str] = Field( + None, + description="Either atomic or sequential. Used when custon van der Waals radii are used to construct pcm cavity", + ) + + van_der_waals: Optional[Dict[str, Any]] = Field( + None, description="The dictionary of the custom van der Waals radii if used" + ) + + scan_variables: Optional[Dict[str, Any]] = Field( + None, + description="The dictionary of scan variables for torsions or bond stretches", + ) + + tags: Optional[Union[Dict[str, Any], str]] = Field( + None, description="Any tags associated with the QChem calculation." + ) + + @classmethod + def from_qcinput(cls, qcinput: QCInput) -> "CalculationInput": + """ + Create a QChem input document from a QCInout object. + + Parameters + ---------- + qcinput + A QCInput object. + + Returns + -------- + CalculationInput + The input document. + """ + + return cls( + initial_molecule=qcinput.molecule, + charge=int(qcinput.molecule.as_dict()["charge"]) + if qcinput.molecule.as_dict() + else None, + rem=qcinput.rem, + job_type=qcinput.rem.get("job_type", None), + opt=qcinput.opt, + pcm=qcinput.pcm, + solvent=qcinput.solvent, + smx=qcinput.smx, + vdw_mode=qcinput.vdw_mode, + scan_variables=qcinput.scan, + van_der_waals=qcinput.van_der_waals, + ) + + +class CalculationOutput(BaseModel): + """Document defining QChem calculation outputs.""" + + optimized_molecule: Optional[Molecule] = Field( + None, + description="optimized geometry of the molecule after calculation in case of opt, optimization or ts", + ) + + mulliken: Optional[Union[List, Dict[str, Any]]] = Field( + None, description="Calculate Mulliken charges on the atoms" + ) + + esp: Optional[Union[List, Dict[str, Any]]] = Field( + None, + description="Calculated charges on the atoms if esp calculation has been performed", + ) + + resp: Optional[Union[List, Dict[str, Any]]] = Field( + None, + description="Calculated charges on the atoms if resp calculation has been performed", + ) + + nbo_data: Optional[Dict[str, Any]] = Field( + None, description="NBO data if analysis has been performed." + ) + + frequencies: Optional[Union[Dict[str, Any], List]] = Field( + None, + description="Calculated frequency modes if the job type is freq or frequency", + ) + + frequency_modes: Optional[Union[List, str]] = Field( + None, description="The list of calculated frequency mode vectors" + ) + + final_energy: Optional[Union[str, float]] = Field( + None, + description="The final energy of the molecule after the calculation is complete", + ) + + enthalpy: Optional[Union[str, float]] = Field( + None, + description="The total enthalpy correction if a frequency calculation has been performed", + ) + + entropy: Optional[Union[str, float]] = Field( + None, + description="The total entropy of the system if a frequency calculation has been performed", + ) + + scan_energies: Optional[Dict[str, Any]] = Field( + None, + description="A dictionary of the scan energies with their respective parameters", + ) + + scan_geometries: Optional[Union[List, Dict[str, Any]]] = Field( + None, description="optimized geometry of the molecules after the geometric scan" + ) + + scan_molecules: Optional[Union[List, Dict[str, Any], Molecule]] = Field( + None, + description="The constructed pymatgen molecules from the optimized scan geometries", + ) + + pcm_gradients: Optional[Union[Dict[str, Any], np.ndarray, List]] = Field( + None, + description="The parsed total gradients after adding the PCM contributions.", + ) + + @field_validator("pcm_gradients", mode="before") + @classmethod + def validate_pcm_gradients(cls, v): + if v is not None and not isinstance(v, (np.ndarray, Dict, List)): + raise ValueError( + "pcm_gradients must be a numpy array, a dict or a list or None." + ) + return v + + cds_gradients: Optional[Union[Dict[str, Any], np.ndarray, List]] = Field( + None, description="The parsed CDS gradients." + ) + + @field_validator("cds_gradients", mode="before") + @classmethod + def validate_cds_gradients(cls, v): + if v is not None and not isinstance(v, (np.ndarray, Dict, List)): + raise ValueError( + "cds_gradients must be a numpy array, a dict or a list or None." + ) + return v + + dipoles: Optional[Dict[str, Any]] = Field( + None, description="The associated dipoles for Mulliken/RESP/ESP charges" + ) + + gap_info: Optional[Dict[str, Any]] = Field( + None, description="The Kohn-Sham HOMO-LUMO gaps and associated Eigenvalues" + ) + + @classmethod + def from_qcoutput(cls, qcoutput: QCOutput) -> "CalculationOutput": + """ + Create a QChem output document from a QCOutput object. + + Parameters + ---------- + qcoutput + A QCOutput object. + + Returns + -------- + CalculationOutput + The output document. + """ + optimized_molecule = qcoutput.data.get("molecule_from_optimized_geometry", {}) + optimized_molecule = optimized_molecule if optimized_molecule else None + return cls( + optimized_molecule=optimized_molecule, + mulliken=qcoutput.data.get(["Mulliken"][-1], []), + esp=qcoutput.data.get(["ESP"][-1], []), + resp=qcoutput.data.get(["RESP"][-1], []), + nbo_data=qcoutput.data.get("nbo_data", {}), + frequencies=qcoutput.data.get("frequencies", {}), + frequency_modes=qcoutput.data.get("frequency_mode_vectors", []), + final_energy=qcoutput.data.get("final_energy", None), + enthalpy=qcoutput.data.get("total_enthalpy", None), + entropy=qcoutput.data.get("total_entropy", None), + scan_energies=qcoutput.data.get("scan_energies", {}), + scan_geometries=qcoutput.data.get("optimized_geometries", {}), + scan_molecules=qcoutput.data.get("molecules_from_optimized_geometries", {}), + pcm_gradients=qcoutput.data.get(["pcm_gradients"][0], None), + cds_gradients=qcoutput.data.get(["CDS_gradients"][0], None), + dipoles=qcoutput.data.get("dipoles", None), + gap_info=qcoutput.data.get("gap_info", None), + ) + + model_config = ConfigDict(arbitrary_types_allowed=True) + # TODO What can be done for the trajectories, also how will walltime and cputime be reconciled + + +class Calculation(BaseModel): + """Full QChem calculation inputs and outputs.""" + + dir_name: str = Field(None, description="The directory for this QChem calculation") + qchem_version: str = Field( + None, description="QChem version used to perform the current calculation" + ) + has_qchem_completed: Union[QChemStatus, bool] = Field( + None, description="Whether QChem calculated the calculation successfully" + ) + input: CalculationInput = Field( + None, description="QChem input settings for the calculation" + ) + output: CalculationOutput = Field( + None, description="The QChem calculation output document" + ) + completed_at: str = Field( + None, description="Timestamp for when the calculation was completed" + ) + task_name: str = Field( + None, + description="Name of task given by custodian (e.g. opt1, opt2, freq1, freq2)", + ) + output_file_paths: Dict[str, Union[str, Path, Dict[str, Path]]] = Field( + None, + description="Paths (relative to dir_name) of the QChem output files associated with this calculation", + ) + level_of_theory: Union[LevelOfTheory, str] = Field( + None, + description="Levels of theory used for the QChem calculation: For instance, B97-D/6-31g*", + ) + solvation_lot_info: Optional[str] = Field( + None, + description="A condensed string representation of the comboned LOT and Solvent info", + ) + task_type: TaskType = Field( + None, + description="Calculation task type like Single Point, Geometry Optimization. Frequency...", + ) + calc_type: Union[CalcType, str] = Field( + None, + description="Combination dict of LOT + TaskType: B97-D/6-31g*/VACUUM Geometry Optimization", + ) + + @classmethod + def from_qchem_files( + cls, + dir_name: Union[Path, str], + task_name: str, + qcinput_file: Union[Path, str], + qcoutput_file: Union[Path, str], + validate_lot: bool = True, + store_energy_trajectory: bool = False, + qcinput_kwargs: Optional[Dict] = None, + qcoutput_kwargs: Optional[Dict] = None, + ) -> "Calculation": + """ + Create a QChem calculation document from a directory and file paths. + + Parameters + ---------- + dir_name + The directory containing the QChem calculation outputs. + task_name + The task name. + qcinput_file + Path to the .in/qin file, relative to dir_name. + qcoutput_file + Path to the .out/.qout file, relative to dir_name. + store_energy_trajectory + Whether to store the energy trajectory during a QChem calculation #TODO: Revisit this- False for now. + qcinput_kwargs + Additional keyword arguments that will be passed to the qcinput file + qcoutput_kwargs + Additional keyword arguments that will be passed to the qcoutput file + + Returns + ------- + Calculation + A QChem calculation document. + """ + + dir_name = Path(dir_name) + qcinput_file = dir_name / qcinput_file + qcoutput_file = dir_name / qcoutput_file + + output_file_paths = _find_qchem_files(dir_name) + + qcinput_kwargs = qcinput_kwargs if qcinput_kwargs else {} + qcinput = QCInput.from_file(qcinput_file, **qcinput_kwargs) + + qcoutput_kwargs = qcoutput_kwargs if qcoutput_kwargs else {} + qcoutput = QCOutput(qcoutput_file, **qcoutput_kwargs) + + completed_at = str(datetime.fromtimestamp(qcoutput_file.stat().st_mtime)) + + input_doc = CalculationInput.from_qcinput(qcinput) + output_doc = CalculationOutput.from_qcoutput(qcoutput) + + has_qchem_completed = ( + QChemStatus.SUCCESS + if qcoutput.data.get("completion", []) + else QChemStatus.FAILED + ) + + if store_energy_trajectory: + print("Still have to figure the energy trajectory") + + return cls( + dir_name=str(dir_name), + task_name=task_name, + qchem_version=qcoutput.data["version"], + has_qchem_completed=has_qchem_completed, + completed_at=completed_at, + input=input_doc, + output=output_doc, + output_file_paths={ + k.lower(): Path(v) + if isinstance(v, str) + else {k2: Path(v2) for k2, v2 in v.items()} + for k, v in output_file_paths.items() + }, + level_of_theory=level_of_theory(input_doc, validate_lot=validate_lot), + solvation_lot_info=lot_solvent_string(input_doc, validate_lot=validate_lot), + task_type=task_type(input_doc), + calc_type=calc_type(input_doc, validate_lot=validate_lot), + ) + + +def _find_qchem_files( + path: Union[str, Path], +) -> Dict[str, Any]: + """ + Find QChem files in a directory. + + Only the mol.qout file (or alternatively files + with the task name as an extension, e.g., mol.qout.opt_0.gz, mol.qout.freq_1.gz, or something like this...) + will be returned. + + Parameters + ---------- + path + Path to a directory to search. + + Returns + ------- + Dict[str, Any] + The filenames of the calculation outputs for each QChem task, given as a ordered dictionary of:: + + { + task_name:{ + "qchem_out_file": qcrun_filename, + }, + ... + } + If there is only 1 qout file task_name will be "standard" otherwise it will be the extension name like "opt_0" + """ + path = Path(path) + task_files = OrderedDict() + + in_file_pattern = re.compile(r"^(?Pmol\.(qin|in)(?:\..+)?)(\.gz)?$") + + for file in path.iterdir(): + if file.is_file(): + in_match = in_file_pattern.match(file.name) + + # This block is for generalizing outputs coming from both atomate and manual qchem calculations + if in_match: + in_task_name = re.sub( + r"(\.gz|gz)$", + "", + in_match.group("in_task_name").replace("mol.qin.", ""), + ) + in_task_name = in_task_name or "mol.qin" + if in_task_name == "orig": + task_files[in_task_name] = {"orig_input_file": file.name} + elif in_task_name == "last": + continue + elif in_task_name == "mol.qin" or in_task_name == "mol.in": + if in_task_name == "mol.qin": + out_file = ( + path / "mol.qout.gz" + if (path / "mol.qout.gz").exists() + else path / "mol.qout" + ) + else: + out_file = ( + path / "mol.out.gz" + if (path / "mol.out.gz").exists() + else path / "mol.out" + ) + task_files["standard"] = { + "qcinput_file": file.name, + "qcoutput_file": out_file.name, + } + # This block will exist only if calcs were run through atomate + else: + try: + task_files[in_task_name] = { + "qcinput_file": file.name, + "qcoutput_file": Path( + "mol.qout." + in_task_name + ".gz" + ).name, + } + except FileNotFoundError: + task_files[in_task_name] = { + "qcinput_file": file.name, + "qcoutput_file": "No qout files exist for this in file", + } + + return task_files + + +def level_of_theory( + parameters: CalculationInput, validate_lot: bool = True +) -> LevelOfTheory: + """ + + Returns the level of theory for a calculation, + based on the input parameters given to Q-Chem + + Args: + parameters: Dict of Q-Chem input parameters + + """ + + funct_raw = parameters.rem.get("method") + basis_raw = parameters.rem.get("basis") + + if funct_raw is None or basis_raw is None: + raise ValueError( + 'Method and basis must be included in "rem" section ' "of parameters!" + ) + + disp_corr = parameters.rem.get("dft_d") + + if disp_corr is None: + funct_lower = funct_raw.lower() + funct_lower = functional_synonyms.get(funct_lower, funct_lower) + else: + # Replace Q-Chem terms for D3 tails with more common expressions + disp_corr = disp_corr.replace("_bj", "(bj)").replace("_zero", "(0)") + funct_lower = f"{funct_raw}-{disp_corr}" + + basis_lower = basis_raw.lower() + + solvent_method = parameters.rem.get("solvent_method", "").lower() + + if solvent_method == "": + solvation = "VACUUM" + elif solvent_method in ["pcm", "cosmo"]: + solvation = "PCM" + # TODO: Add this once added into pymatgen and atomate + # elif solvent_method == "isosvp": + # if parameters.get("svp", {}).get("idefesr", 0): + # solvation = "CMIRS" + # else: + # solvation = "ISOSVP" + elif solvent_method == "smd": + solvation = "SMD" + else: + raise ValueError(f"Unexpected implicit solvent method {solvent_method}!") + + if validate_lot: + functional = [f for f in FUNCTIONALS if f.lower() == funct_lower] + if not functional: + raise ValueError(f"Unexpected functional {funct_lower}!") + + functional = functional[0] + + basis = [b for b in BASIS_SETS if b.lower() == basis_lower] + if not basis: + raise ValueError(f"Unexpected basis set {basis_lower}!") + + basis = basis[0] + + lot = f"{functional}/{basis}/{solvation}" + + return LevelOfTheory(lot) + else: + warnings.warn( + "User has turned the validate flag off." + "This can have downstream effects if the chosen functional and basis " + "is not in the available sets of MP employed functionals and the user" + "wants to include the TaskDoc in the MP infrastructure." + "Users should ignore this warning if their objective is just to create TaskDocs", + UserWarning, + stacklevel=2, + ) + functional = funct_lower + basis = basis_lower + lot = f"{functional}/{basis}/{solvation}" + + return lot + + +def solvent( + parameters: CalculationInput, + validate_lot: bool = True, + custom_smd: Optional[str] = None, +) -> str: + """ + Returns the solvent used for this calculation. + + Args: + parameters: Dict of Q-Chem input parameters + custom_smd: (Optional) string representing SMD parameters for a + non-standard solvent + """ + lot = level_of_theory(parameters, validate_lot=validate_lot) + if validate_lot: + solvation = lot.value.split("/")[-1] + else: + solvation = lot.split("/")[-1] + + if solvation == "PCM": + # dielectric = float(parameters.get("solvent", {}).get("dielectric", 78.39)) + # dielectric = float(parameters.get("solvent", {})) + # dielectric = getattr(parameters, "solvent", None) + # dielectric_string = f"{dielectric.get('dielectric', '0.0'):.2f}".replace(".", ",") + dielectric_string = getattr(parameters, "solvent", None) + return f"DIELECTRIC= {dielectric_string}" + # TODO: Add this once added into pymatgen and atomate + # elif solvation == "ISOSVP": + # dielectric = float(parameters.get("svp", {}).get("dielst", 78.39)) + # rho = float(parameters.get("svp", {}).get("rhoiso", 0.001)) + # return f"DIELECTRIC={round(dielectric, 2)},RHO={round(rho, 4)}" + # elif solvation == "CMIRS": + # dielectric = float(parameters.get("svp", {}).get("dielst", 78.39)) + # rho = float(parameters.get("svp", {}).get("rhoiso", 0.001)) + # a = parameters.get("pcm_nonels", {}).get("a") + # b = parameters.get("pcm_nonels", {}).get("b") + # c = parameters.get("pcm_nonels", {}).get("c") + # d = parameters.get("pcm_nonels", {}).get("d") + # solvrho = parameters.get("pcm_nonels", {}).get("solvrho") + # gamma = parameters.get("pcm_nonels", {}).get("gamma") + # + # string = f"DIELECTRIC={round(dielectric, 2)},RHO={round(rho, 4)}" + # for name, (piece, digits) in {"A": (a, 6), "B": (b, 6), "C": (c, 1), "D": (d, 3), + # "SOLVRHO": (solvrho, 2), "GAMMA": (gamma, 1)}.items(): + # if piece is None: + # piecestring = "NONE" + # else: + # piecestring = f"{name}={round(float(piece), digits)}" + # string += "," + piecestring + # return string + elif solvation == "SMD": + solvent = parameters.smx.get("solvent", "water") + if solvent == "other": + if custom_smd is None: + raise ValueError( + "SMD calculation with solvent=other requires custom_smd!" + ) + + names = ["DIELECTRIC", "N", "ALPHA", "BETA", "GAMMA", "PHI", "PSI"] + numbers = [float(x) for x in custom_smd.split(",")] + + string = "" + for name, number in zip(names, numbers): + string += f"{name}={number:.3f};" + return string.rstrip(",").rstrip(";").replace(".", ",") + else: + return f"SOLVENT={solvent.upper()}" + else: + return "NONE" + + +def lot_solvent_string( + parameters: CalculationInput, + validate_lot: bool = True, + custom_smd: Optional[str] = None, +) -> str: + """ + Returns a string representation of the level of theory and solvent used for this calculation. + + Args: + parameters: Dict of Q-Chem input parameters + custom_smd: (Optional) string representing SMD parameters for a + non-standard solvent + """ + if validate_lot: + lot = level_of_theory(parameters, validate_lot=validate_lot).value + else: + lot = level_of_theory(parameters, validate_lot=validate_lot) + solv = solvent(parameters, custom_smd=custom_smd, validate_lot=validate_lot) + return f"{lot}({solv})" + + +def task_type( + parameters: CalculationInput, special_run_type: Optional[str] = None +) -> TaskType: + if special_run_type == "frequency_flattener": + return TaskType("Frequency Flattening Geometry Optimization") + elif special_run_type == "ts_frequency_flattener": + return TaskType("Frequency Flattening Transition State Geometry Optimization") + + if parameters.job_type == "sp": + return TaskType("Single Point") + elif parameters.job_type == "force": + return TaskType("Force") + elif parameters.job_type == "opt": + return TaskType("Geometry Optimization") + elif parameters.job_type == "ts": + return TaskType("Transition State Geometry Optimization") + elif parameters.job_type == "freq": + return TaskType("Frequency Analysis") + + return TaskType("Unknown") + + +def calc_type( + parameters: CalculationInput, + validate_lot: bool = True, + special_run_type: Optional[str] = None, +) -> CalcType: + """ + Determines the calc type + + Args: + parameters: CalculationInput parameters + """ + tt = task_type(parameters, special_run_type=special_run_type).value + if validate_lot: + rt = level_of_theory(parameters, validate_lot=validate_lot).value + return CalcType(f"{rt} {tt}") + else: + rt = level_of_theory(parameters, validate_lot=validate_lot) + return str(f"{rt} {tt}") diff --git a/src/atomate2/jdftx/emmet/jdftx_tasks.py b/src/atomate2/jdftx/emmet/jdftx_tasks.py new file mode 100644 index 0000000000..94747170fa --- /dev/null +++ b/src/atomate2/jdftx/emmet/jdftx_tasks.py @@ -0,0 +1,649 @@ +# mypy: ignore-errors + +""" Core definition of a Q-Chem Task Document """ +from typing import Any, Dict, List, Optional +import logging +import re +from collections import OrderedDict +from pydantic import BaseModel, Field +from custodian.qchem.jobs import QCJob +from pymatgen.core.structure import Molecule +from pymatgen.io.qchem.inputs import QCInput +from monty.serialization import loadfn +from typing import Type, TypeVar, Union +from emmet.core.structure import MoleculeMetadata +from pathlib import Path +from emmet.core.qchem.calc_types import ( + LevelOfTheory, + CalcType, + TaskType, +) +from emmet.core.qchem.calculation import Calculation, CalculationInput + +from emmet.core.qchem.task import QChemStatus + + +__author__ = ( + "Evan Spotte-Smith , Rishabh D. Guha " +) + +logger = logging.getLogger(__name__) +_T = TypeVar("_T", bound="TaskDoc") +# _DERIVATIVE_FILES = ("GRAD", "HESS") + + +class OutputDoc(BaseModel): + initial_molecule: Molecule = Field(None, description="Input Molecule object") + optimized_molecule: Optional[Molecule] = Field( + None, description="Optimized Molecule object" + ) + + # TODO: Discuss with Evan if these go here + # species_hash: str = Field( + # None, + # description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph node attribute.", + # ) + # coord_hash: str = Field( + # None, + # description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph node attribute.", + # ) + + # last_updated: datetime = Field( + # None, + # description = "Timestamp for the most recent calculation for this QChem task document", + # ) + + final_energy: float = Field( + None, description="Final electronic energy for the calculation (units: Hartree)" + ) + enthalpy: Optional[float] = Field( + None, description="Total enthalpy of the molecule (units: kcal/mol)" + ) + entropy: Optional[float] = Field( + None, description="Total entropy of the molecule (units: cal/mol-K" + ) + dipoles: Optional[Dict[str, Any]] = Field( + None, description="Dipolar information from the output" + ) + mulliken: Optional[List[Any]] = Field( + None, description="Mulliken atomic partial charges and partial spins" + ) + resp: Optional[Union[List[float], List[Any]]] = Field( + None, + description="Restrained Electrostatic Potential (RESP) atomic partial charges", + ) + nbo: Optional[Dict[str, Any]] = Field( + None, description="Natural Bonding Orbital (NBO) output" + ) + + frequencies: Optional[Union[Dict[str, Any], List]] = Field( + None, + description="The list of calculated frequencies if job type is freq (units: cm^-1)", + ) + + frequency_modes: Optional[Union[List, str]] = Field( + None, + description="The list of calculated frequency mode vectors if job type is freq", + ) + + @classmethod + def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "OutputDoc": + """ + Create a summary of QChem calculation outputs from a QChem calculation document. + + Parameters + ---------- + calc_doc + A QChem calculation document. + kwargs + Any other additional keyword arguments + + Returns + -------- + OutputDoc + The calculation output summary + """ + return cls( + initial_molecule=calc_doc.input.initial_molecule, + optimized_molecule=calc_doc.output.optimized_molecule, + # species_hash = self.species_hash, #The three entries post this needs to be checked again + # coord_hash = self.coord_hash, + # last_updated = self.last_updated, + final_energy=calc_doc.output.final_energy, + dipoles=calc_doc.output.dipoles, + enthalpy=calc_doc.output.enthalpy, + entropy=calc_doc.output.entropy, + mulliken=calc_doc.output.mulliken, + resp=calc_doc.output.resp, + nbo=calc_doc.output.nbo_data, + frequencies=calc_doc.output.frequencies, + frequency_modes=calc_doc.output.frequency_modes, + ) + + +class InputDoc(BaseModel): + initial_molecule: Molecule = Field( + None, + title="Input Structure", + description="Input molecule and calc details for the QChem calculation", + ) + + prev_rem_params: Optional[Dict[str, Any]] = Field( + None, + description="Parameters from a previous qchem calculation in the series", + ) + + rem: Dict[str, Any] = Field( + None, + description="Parameters from the rem section of the current QChem calculation", + ) + + level_of_theory: Optional[Union[str, LevelOfTheory]] = Field( + None, description="Level of theory used in the qchem calculation" + ) + + task_type: Optional[Union[str, TaskType]] = Field( + None, + description="The type of the QChem calculation : optimization, single point ... etc.", + ) + + tags: Union[List[str], None] = Field( + [], title="tag", description="Metadata tagged to a given task." + ) + + solvation_lot_info: Optional[Union[Dict[str, Any], str]] = Field( + None, + description="Str or Dict representation of the solvent method used for the calculation", + ) + + special_run_type: Optional[str] = Field( + None, description="Special workflow name (if applicable)" + ) + + smiles: Optional[str] = Field( + None, + description="Simplified molecular-input line-entry system (SMILES) string for the molecule involved " + "in this calculation.", + ) + + calc_type: Optional[Union[str, CalcType]] = Field( + None, + description="A combined dictionary representation of the task type along with the level of theory used", + ) + + @classmethod + def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": + """ + Create qchem calculation input summary from a qchem calculation document. + + Parameters + ---------- + calc_doc + A QChem calculation document. + + Returns + -------- + InputDoc + A summary of the input molecule and corresponding calculation parameters + """ + try: + lot_val = calc_doc.level_of_theory.value + except AttributeError: + lot_val = calc_doc.level_of_theory + + try: + ct_val = calc_doc.calc_type.value + except AttributeError: + ct_val = calc_doc.calc_type + # TODO : modify this to get the different variables from the task doc. + return cls( + initial_molecule=calc_doc.input.initial_molecule, + rem=calc_doc.input.rem, + level_of_theory=lot_val, + task_type=calc_doc.task_type.value, + tags=calc_doc.input.tags, + solvation_lot_info=calc_doc.solvation_lot_info, + # special_run_type = calc_doc.input.special_run_type, + # smiles = calc_doc.input.smiles, + calc_type=ct_val, + ) + + +class CustodianDoc(BaseModel): + corrections: Optional[List[Any]] = Field( + None, + title="Custodian Corrections", + description="List of custodian correction data for calculation.", + ) + + job: Optional[Union[Dict[str, Any], QCJob]] = Field( + None, + title="Custodian Job Data", + description="Job data logged by custodian.", + ) + + +# AnalysisDoc? Is there a scope for AnalysisDoc in QChem? + + +class TaskDoc(MoleculeMetadata): + """ + Calculation-level details about QChem calculations that would eventually take over the TaskDocument implementation + """ + + dir_name: Optional[Union[str, Path]] = Field( + None, description="The directory for this QChem task" + ) + + state: Optional[QChemStatus] = Field( + None, description="State of this QChem calculation" + ) + + calcs_reversed: Optional[List[Calculation]] = Field( + None, + title="Calcs reversed data", + description="Detailed data for each QChem calculation contributing to the task document.", + ) + + task_type: Optional[Union[CalcType, TaskType]] = Field( + None, description="the type of QChem calculation" + ) + + orig_inputs: Optional[Union[CalculationInput, Dict[str, Any]]] = Field( + {}, description="Summary of the original Q-Chem inputs" + ) + + input: Optional[InputDoc] = Field( + None, + description="The input molecule and calc parameters used to generate the current task document.", + ) + + output: Optional[OutputDoc] = Field( + None, + description="The exact set of output parameters used to generate the current task document.", + ) + + # TODO: Implement entry dict + + custodian: Optional[List[CustodianDoc]] = Field( + None, + title="Calcs reversed data", + description="Detailed custodian data for each QChem calculation contributing to the task document.", + ) + + critic2: Optional[Dict[str, Any]] = Field( + None, description="Outputs from the critic2 calculation if performed" + ) + + custom_smd: Optional[Union[str, Dict[str, Any]]] = Field( + None, + description="The seven solvent parameters necessary to define a custom_smd model", + ) + + additional_fields: Optional[Dict[str, Any]] = Field( + None, description="Any miscellaneous fields passed to the pydantic model" + ) + + # TODO some sort of @validator s if necessary + + @classmethod + def from_directory( + cls: Type[_T], + dir_name: Union[Path, str], + validate_lot: bool = True, + store_additional_json: bool = True, + additional_fields: Dict[str, Any] = None, + **qchem_calculation_kwargs, + ) -> _T: + """ + Create a task document from a directory containing QChem files. + + Parameters + ---------- + dir_name + The path to the folder containing the calculation outputs. + validate_lot + Flag for matching the basis and functional with the list of functionals consistent with MPCules. + Defaults to True. Change to False if you want to create a TaskDoc with other basis sets and functionals. + store_additional_json + Whether to store additional json files in the calculation directory. + additional_fields + Dictionary of additional fields to add to output document. + **qchem_calculation_kwargs + Additional parsing options that will be passed to the + :obj:`.Calculation.from_qchem_files` function. + + Returns + ------- + QChemTaskDoc + A task document for the calculation + """ + logger.info(f"Getting task doc in: {dir_name}") + + additional_fields = {} if additional_fields is None else additional_fields + dir_name = Path(dir_name) + task_files = _find_qchem_files(dir_name) + + if len(task_files) == 0: + raise FileNotFoundError("No QChem files found!") + + critic2 = {} + custom_smd = {} + calcs_reversed = [] + for task_name, files in task_files.items(): + if task_name == "orig": + continue + else: + calc_doc = Calculation.from_qchem_files( + dir_name, + task_name, + **files, + **qchem_calculation_kwargs, + validate_lot=validate_lot, + ) + calcs_reversed.append(calc_doc) + # all_qchem_objects.append(qchem_objects) + + # Lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match + calcs_reversed.reverse() + + # all_qchem_objects.reverse() + custodian = _parse_custodian(dir_name) + additional_json = None + if store_additional_json: + additional_json = _parse_additional_json(dir_name) + for key, _ in additional_json.items(): + if key == "processed_critic2": + critic2["processed"] = additional_json["processed_critic2"] + elif key == "cpreport": + critic2["cp"] = additional_json["cpreport"] + elif key == "YT": + critic2["yt"] = additional_json["yt"] + elif key == "bonding": + critic2["bonding"] = additional_json["bonding"] + elif key == "solvent_data": + custom_smd = additional_json["solvent_data"] + + orig_inputs = ( + CalculationInput.from_qcinput(_parse_orig_inputs(dir_name)) + if _parse_orig_inputs(dir_name) + else {} + ) + + dir_name = get_uri(dir_name) # convert to full path + + # only store objects from last calculation + # TODO: If vasp implementation makes this an option, change here as well + qchem_objects = None + included_objects = None + if qchem_objects: + included_objects = list(qchem_objects.keys()) + + # run_stats = _get_run_stats(calcs_reversed), Discuss whether this is something which is necessary in terms of QChem calcs + doc = cls.from_molecule( + meta_molecule=calcs_reversed[-1].input.initial_molecule, + dir_name=dir_name, + calcs_reversed=calcs_reversed, + custodian=custodian, + additional_json=additional_json, + additional_fields=additional_fields, + completed_at=calcs_reversed[0].completed_at, + orig_inputs=orig_inputs, + input=InputDoc.from_qchem_calc_doc(calcs_reversed[0]), + output=OutputDoc.from_qchem_calc_doc(calcs_reversed[0]), + state=_get_state(calcs_reversed), + qchem_objects=qchem_objects, + included_objects=included_objects, + critic2=critic2, + custom_smd=custom_smd, + task_type=calcs_reversed[0].task_type, + ) + + # doc = doc.copy(update=additional_fields) + doc = doc.model_copy(update=additional_fields) + return doc + + @staticmethod + def get_entry( + calcs_reversed: List[Calculation], task_id: Optional[str] = None + ) -> Dict: + """ + Get a computed entry from a list of QChem calculation documents. + + Parameters + ---------- + calcs_reversed + A list of QChem calculation documents in reverse order. + task_id + The job identifier + + Returns + -------- + Dict + A dict of computed entries + """ + + entry_dict = { + "entry_id": task_id, + "task_id": task_id, + "charge": calcs_reversed[0].output.molecule.charge, + "spin_multiplicity": calcs_reversed[0].output.molecule.spin_multiplicity, + "level_of_theory": calcs_reversed[-1].input.level_of_theory, + "solvent": calcs_reversed[-1].input.solv_spec, + "lot_solvent": calcs_reversed[-1].input.lot_solv_combo, + "custom_smd": calcs_reversed[-1].input.custom_smd, + "task_type": calcs_reversed[-1].input.task_spec, + "calc_type": calcs_reversed[-1].input.calc_spec, + "tags": calcs_reversed[-1].input.tags, + "molecule": calcs_reversed[0].output.molecule, + "composition": calcs_reversed[0].output.molecule.composition, + "formula": calcs_reversed[ + 0 + ].output.formula.composition.aplhabetical_formula, + "energy": calcs_reversed[0].output.final_energy, + "output": calcs_reversed[0].output.as_dict(), + "critic2": calcs_reversed[ + 0 + ].output.critic, # TODO: Unclear about orig_inputs + "last_updated": calcs_reversed[0].output.last_updated, + } + + return entry_dict + + +def get_uri(dir_name: Union[str, Path]) -> str: + """ + Return the URI path for a directory. + + This allows files hosted on different file servers to have distinct locations. + + Parameters + ---------- + dir_name : str or Path + A directory name. + + Returns + ------- + str + Full URI path, e.g., "fileserver.host.com:/full/payj/of/fir_name". + """ + import socket + + fullpath = Path(dir_name).absolute() + hostname = socket.gethostname() + try: + hostname = socket.gethostbyaddr(hostname)[0] + except (socket.gaierror, socket.herror): + pass + return f"{hostname}:{fullpath}" + + +def _parse_custodian(dir_name: Path) -> Optional[Dict]: + """ + Parse custodian.json file. + + Calculations done using custodian have a custodian.json file which tracks the makers + performed and any errors detected and fixed. + + Parameters + ---------- + dir_name + Path to calculation directory. + + Returns + -------- + Optional[Dict] + The information parsed from custodian.json file. + """ + filenames = tuple(dir_name.glob("custodian.json*")) + if len(filenames) >= 1: + return loadfn(filenames[0], cls=None) + return None + + +def _parse_orig_inputs( + dir_name: Path, +) -> Dict[str, Any]: + """ + Parse original input files. + + Calculations using custodian generate a *.orig file for the inputs. This is useful + to know how the calculation originally started. + + Parameters + ---------- + dir_name + Path to calculation directory. + + Returns + ------- + Dict[str, Any] + The original molecule, rem, solvent and other data. + """ + orig_inputs = {} + orig_file_path = next(dir_name.glob("*.orig*"), None) + + if orig_file_path: + orig_inputs = QCInput.from_file(orig_file_path) + + return orig_inputs + + +def _parse_additional_json(dir_name: Path) -> Dict[str, Any]: + """Parse additional json files in the directory.""" + additional_json = {} + for filename in dir_name.glob("*.json*"): + key = filename.name.split(".")[0] + if key not in ("custodian", "transformations"): + if key not in additional_json: + additional_json[key] = loadfn(filename, cls=None) + return additional_json + + +def _get_state(calcs_reversed: List[Calculation]) -> QChemStatus: + """Get state from calculation documents of QChem tasks.""" + all_calcs_completed = all( + [c.has_qchem_completed == QChemStatus.SUCCESS for c in calcs_reversed] + ) + if all_calcs_completed: + return QChemStatus.SUCCESS + return QChemStatus.FAILED + + +# def _get_run_stats(calcs_reversed: List[Calculation]) -> Dict[str, RunStatistics]: +# """Get summary of runtime statistics for each calculation in this task.""" + +# run_stats = {} +# total = dict( +# average_memory=0.0, +# max_memory=0.0, +# elapsed_time=0.0, +# system_time=0.0, +# user_time=0.0, +# total_time=0.0, +# cores=0, +# ) + + +def _find_qchem_files( + path: Union[str, Path], +) -> Dict[str, Any]: + """ + Find QChem files in a directory. + + Only the mol.qout file (or alternatively files + with the task name as an extension, e.g., mol.qout.opt_0.gz, mol.qout.freq_1.gz, or something like this...) + will be returned. + + Parameters + ---------- + path + Path to a directory to search. + + Returns + ------- + Dict[str, Any] + The filenames of the calculation outputs for each QChem task, given as a ordered dictionary of:: + + { + task_name:{ + "qchem_out_file": qcrun_filename, + }, + ... + } + If there is only 1 qout file task_name will be "standard" otherwise it will be the extension name like "opt_0" + """ + path = Path(path) + task_files = OrderedDict() + + in_file_pattern = re.compile(r"^(?Pmol\.(qin|in)(?:\..+)?)(\.gz)?$") + + for file in path.iterdir(): + if file.is_file(): + in_match = in_file_pattern.match(file.name) + + # This block is for generalizing outputs coming from both atomate and manual qchem calculations + if in_match: + in_task_name = re.sub( + r"(\.gz|gz)$", + "", + in_match.group("in_task_name").replace("mol.qin.", ""), + ) + in_task_name = in_task_name or "mol.qin" + if in_task_name == "orig": + task_files[in_task_name] = {"orig_input_file": file.name} + elif in_task_name == "last": + continue + elif in_task_name == "mol.qin" or in_task_name == "mol.in": + if in_task_name == "mol.qin": + out_file = ( + path / "mol.qout.gz" + if (path / "mol.qout.gz").exists() + else path / "mol.qout" + ) + else: + out_file = ( + path / "mol.out.gz" + if (path / "mol.out.gz").exists() + else path / "mol.out" + ) + task_files["standard"] = { + "qcinput_file": file.name, + "qcoutput_file": out_file.name, + } + # This block will exist only if calcs were run through atomate + else: + try: + task_files[in_task_name] = { + "qcinput_file": file.name, + "qcoutput_file": Path( + "mol.qout." + in_task_name + ".gz" + ).name, + } + except FileNotFoundError: + task_files[in_task_name] = { + "qcinput_file": file.name, + "qcoutput_file": "No qout files exist for this in file", + } + + return task_files \ No newline at end of file diff --git a/src/atomate2/jdftx/io/inputs.py b/src/atomate2/jdftx/io/inputs.py index 40e7839502..2efcaa6e13 100644 --- a/src/atomate2/jdftx/io/inputs.py +++ b/src/atomate2/jdftx/io/inputs.py @@ -28,7 +28,7 @@ logger = logging.getLogger(__name__) -class JdftInput(InputFile): +class JdftxInput(InputFile): """ An object representing a JDFTx input file. JdftInput attributes represent different sections of a JDFTx input file. To add a new section one needs to modify __init__, __str__, from_string and add static methods diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index e69de29bb2..c0b6e5c126 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -0,0 +1,291 @@ +"""Definition of base VASP job maker.""" + +from __future__ import annotations + +import warnings +from dataclasses import dataclass, field +from pathlib import Path +from shutil import which +from typing import TYPE_CHECKING, Callable + +from emmet.core.tasks import TaskDoc +from jobflow import Maker, Response, job +from monty.serialization import dumpfn +from pymatgen.core.trajectory import Trajectory +from pymatgen.electronic_structure.bandstructure import ( + BandStructure, + BandStructureSymmLine, +) +from pymatgen.electronic_structure.dos import DOS, CompleteDos, Dos +from pymatgen.io.vasp import Chgcar, Locpot, Wavecar + +from atomate2 import SETTINGS +from atomate2.common.files import gzip_output_folder +from atomate2.vasp.files import copy_vasp_outputs, write_vasp_input_set +from atomate2.vasp.run import run_vasp, should_stop_children +from atomate2.jdftx.sets.base import JdftxInputGenerator + +if TYPE_CHECKING: + from pymatgen.core import Structure + + +_BADER_EXE_EXISTS = bool(which("bader") or which("bader.exe")) +_CHARGEMOL_EXE_EXISTS = bool( + which("Chargemol_09_26_2017_linux_parallel") + or which("Chargemol_09_26_2017_linux_serial") + or which("chargemol") +) + +_DATA_OBJECTS = [ # TODO just store trajectory + BandStructure, + BandStructureSymmLine, + DOS, + Dos, + CompleteDos, + Locpot, + Chgcar, + Wavecar, + Trajectory, + "force_constants", + "normalmode_eigenvecs", + "bandstructure", # FIX: BandStructure is not currently MSONable +] + +# Input files. Partially from https://www.vasp.at/wiki/index.php/Category:Input_files +# Exclude those that are also outputs +_INPUT_FILES = [ # TODO implement file names from Jacob + "DYNMATFULL", + "ICONST", + "INCAR", + "KPOINTS", + "KPOINTS OPT", + "ML_AB", + "ML_FF", + "PENALTYPOT", + "POSCAR", + "POTCAR", + "QPOINTS", +] + +# Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files +_OUTPUT_FILES = [ # TODO implement file names from Jacob + "AECCAR0", + "AECCAR1", + "AECCAR2", + "BSEFATBAND", + "CHG", + "CHGCAR", + "CONTCAR", + "DOSCAR", + "EIGENVAL", + "ELFCAR", + "HILLSPOT", + "IBZKPT", + "LOCPOT", + "ML_ABN", + "ML_FFN", + "ML_HIS", + "ML_LOGFILE", + "ML_REG", + "OSZICAR", + "OUTCAR", + "PARCHG", + "PCDAT", + "POT", + "PROCAR", + "PROOUT", + "REPORT", + "TMPCAR", + "vasprun.xml", + "vaspout.h5", + "vaspwave.h5", + "W*.tmp", + "WAVECAR", + "WAVEDER", + "WFULL*.tmp", + "XDATCAR", +] + +# Files to zip: inputs, outputs and additionally generated files +_FILES_TO_ZIP = ( + _INPUT_FILES + + _OUTPUT_FILES + + [f"{name}.orig" for name in _INPUT_FILES] + + ["vasp.out", "custodian.json"] +) + + +def vasp_job(method: Callable) -> job: + """ + Decorate the ``make`` method of VASP job makers. + + This is a thin wrapper around :obj:`~jobflow.core.job.Job` that configures common + settings for all VASP jobs. For example, it ensures that large data objects + (band structures, density of states, LOCPOT, CHGCAR, etc) are all stored in the + atomate2 data store. It also configures the output schema to be a VASP + :obj:`.TaskDoc`. + + Any makers that return VASP jobs (not flows) should decorate the ``make`` method + with @vasp_job. For example: + + .. code-block:: python + + class MyVaspMaker(BaseVaspMaker): + @vasp_job + def make(structure): + # code to run VASP job. + pass + + Parameters + ---------- + method : callable + A BaseVaspMaker.make method. This should not be specified directly and is + implied by the decorator. + + Returns + ------- + callable + A decorated version of the make function that will generate VASP jobs. + """ + return job(method, data=_DATA_OBJECTS, output_schema=TaskDoc) + + +@dataclass +class BaseVaspMaker(Maker): + """ + Base VASP job maker. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .VaspInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. + copy_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. + run_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_vasp`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "base vasp job" + input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) + write_input_set_kwargs: dict = field(default_factory=dict) + copy_vasp_kwargs: dict = field(default_factory=dict) + run_vasp_kwargs: dict = field(default_factory=dict) + task_document_kwargs: dict = field(default_factory=dict) + stop_children_kwargs: dict = field(default_factory=dict) + write_additional_data: dict = field(default_factory=dict) + + @vasp_job + def make( + self, structure: Structure, prev_dir: str | Path | None = None + ) -> Response: + """Run a VASP calculation. + + Parameters + ---------- + structure : Structure + A pymatgen structure object. + prev_dir : str or Path or None + A previous JDFTx calculation directory to copy output files from. + + Returns + ------- + Response: A response object containing the output, detours and stop + commands of the VASP run. + """ + # copy previous inputs + from_prev = prev_dir is not None + if prev_dir is not None: + copy_vasp_outputs(prev_dir, **self.copy_vasp_kwargs) + + self.write_input_set_kwargs.setdefault("from_prev", from_prev) + + # write vasp input files + write_vasp_input_set( + structure, self.input_set_generator, **self.write_input_set_kwargs + ) + + # write any additional data + for filename, data in self.write_additional_data.items(): + dumpfn(data, filename.replace(":", ".")) + + # run vasp + run_vasp(**self.run_vasp_kwargs) + + # parse vasp outputs + task_doc = get_vasp_task_document(Path.cwd(), **self.task_document_kwargs) + task_doc.task_label = self.name + + # decide whether child jobs should proceed + stop_children = should_stop_children(task_doc, **self.stop_children_kwargs) + + # gzip folder + gzip_output_folder( + directory=Path.cwd(), + setting=SETTINGS.VASP_ZIP_FILES, + files_list=_FILES_TO_ZIP, + ) + + return Response( + stop_children=stop_children, + stored_data={"custodian": task_doc.custodian}, + output=task_doc, + ) + + +def get_vasp_task_document(path: Path | str, **kwargs) -> TaskDoc: + """Get VASP Task Document using atomate2 settings.""" + kwargs.setdefault("store_additional_json", SETTINGS.VASP_STORE_ADDITIONAL_JSON) + + kwargs.setdefault( + "volume_change_warning_tol", SETTINGS.VASP_VOLUME_CHANGE_WARNING_TOL + ) + + if SETTINGS.VASP_RUN_BADER: + kwargs.setdefault("run_bader", _BADER_EXE_EXISTS) + if not _BADER_EXE_EXISTS: + warnings.warn( + f"{SETTINGS.VASP_RUN_BADER=} but bader executable not found on path", + stacklevel=1, + ) + if SETTINGS.VASP_RUN_DDEC6: + # if VASP_RUN_DDEC6 is True but _CHARGEMOL_EXE_EXISTS is False, just silently + # skip running DDEC6 + run_ddec6: bool | str = _CHARGEMOL_EXE_EXISTS + if run_ddec6 and isinstance(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR, str): + # if DDEC6_ATOMIC_DENSITIES_DIR is a string and directory at that path + # exists, use as path to the atomic densities + if Path(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR).is_dir(): + run_ddec6 = SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR + else: + # if the directory doesn't exist, warn the user and skip running DDEC6 + warnings.warn( + f"{SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR=} does not exist, skipping " + "DDEC6", + stacklevel=1, + ) + kwargs.setdefault("run_ddec6", run_ddec6) + + if not _CHARGEMOL_EXE_EXISTS: + warnings.warn( + f"{SETTINGS.VASP_RUN_DDEC6=} but chargemol executable not found on " + "path", + stacklevel=1, + ) + + kwargs.setdefault("store_volumetric_data", SETTINGS.VASP_STORE_VOLUMETRIC_DATA) + + return TaskDoc.from_directory(path, **kwargs) \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 025ac2abef..cee37e6ea3 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -27,7 +27,7 @@ from pymatgen.symmetry.bandstructure import HighSymmKpath from atomate2 import SETTINGS -from atomate2.jdftx.io.inputs import JdftInput +from atomate2.jdftx.io.inputs import JdftxInput if TYPE_CHECKING: from collections.abc import Sequence @@ -37,31 +37,29 @@ _BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") -class JdftInputSet(InputSet): +class JdftxInputSet(InputSet): """ A class to represent a JDFTx input file as a JDFTx InputSet. Parameters ---------- - jdftinput - A JdftInput object + jdftxinput + A JdftxInput object """ - def __init__( - jdftinput: + def __init__( + self, + jdftxinput: JdftxInput ) -> None: - self.incar = incar - self.poscar = poscar - self.potcar = potcar - self.kpoints = kpoints - self.optional_files = optional_files or {} + self.jdftxinput = jdftxinput + - def write_input( + def write_input( # TODO implement conversion from inputs to in file. Should be the get_str() method + # on the JdftxInput class self, directory: str | Path, make_dir: bool = True, overwrite: bool = True, - potcar_spec: bool = False, ) -> None: """Write VASP input files to a directory. @@ -183,9 +181,9 @@ def is_valid(self) -> bool: @dataclass -class VaspInputGenerator(InputGenerator): +class JdftxInputGenerator(InputGenerator): """ - A class to generate VASP input sets. + A class to generate JDFTx input sets. .. Note:: Get the magmoms using the following precedence. @@ -364,8 +362,8 @@ def get_input_set( structure: Structure = None, prev_dir: str | Path = None, potcar_spec: bool = False, - ) -> VaspInputSet: - """Get a VASP input set. + ) -> JdftxInputSet: + """Get a JDFTx input set. Note, if both ``structure`` and ``prev_dir`` are set, then the structure specified will be preferred over the final structure from the last VASP run. @@ -385,8 +383,8 @@ def get_input_set( Returns ------- - VaspInputSet - A VASP input set. + JdftxInputSet + A JDFTx input set. """ structure, prev_incar, bandgap, ispin, vasprun, outcar = self._get_previous( structure, prev_dir @@ -421,11 +419,12 @@ def get_input_set( ), lattice_velocities=structure.properties.get("lattice_velocities"), ) - return VaspInputSet( - incar=incar, - kpoints=kpoints, - poscar=poscar, - potcar=self._get_potcar(structure, potcar_spec=potcar_spec), + return JdftxInputSet( + inputs=inputs # TODO need to wait on Jacob's specification + # incar=incar, + # kpoints=kpoints, + # poscar=poscar, + # potcar=self._get_potcar(structure, potcar_spec=potcar_spec), ) def get_incar_updates( diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index e69de29bb2..64a08862ec 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -0,0 +1,53 @@ +from __future__ import annotations + +import logging +from copy import deepcopy +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Any + +import numpy as np +from pymatgen.core.periodic_table import Element + +from atomate2.jdftx.sets.base import JdftInputGenerator + +if TYPE_CHECKING: + from emmet.core.math import Vector3D + from pymatgen.core import Structure + from pymatgen.io.vasp import Outcar, Vasprun + + +logger = logging.getLogger(__name__) + +@dataclass +class RelaxSetGenerator(JdftInputGenerator): + """Class to generate VASP relaxation input sets.""" + + def get_incar_updates( + self, + structure: Structure, + prev_incar: dict = None, + bandgap: float = None, + vasprun: Vasprun = None, + outcar: Outcar = None, + ) -> dict: + """Get updates to the INCAR for a relaxation job. + + Parameters + ---------- + structure + A structure. + prev_incar + An incar from a previous calculation. + bandgap + The band gap. + vasprun + A vasprun from a previous calculation. + outcar + An outcar from a previous calculation. + + Returns + ------- + dict + A dictionary of updates to apply. + """ + return {"NSW": 99, "LCHARG": False, "ISIF": 3, "IBRION": 2} \ No newline at end of file From ae0852a01061878a147bb35ad52b678d10fa29dd Mon Sep 17 00:00:00 2001 From: Jacob Clary <35705356+jacobclary@users.noreply.github.com> Date: Fri, 26 Jul 2024 11:07:21 -0600 Subject: [PATCH 003/203] JDFTx infile parser v1 --- src/atomate2/jdftx/io/JDFTXInfile.py | 454 ++++++++++ .../jdftx/io/JDFTXInfile_master_format.py | 834 ++++++++++++++++++ src/atomate2/jdftx/io/example-read.py | 91 ++ src/atomate2/jdftx/io/generic_tags.py | 526 +++++++++++ 4 files changed, 1905 insertions(+) create mode 100644 src/atomate2/jdftx/io/JDFTXInfile.py create mode 100644 src/atomate2/jdftx/io/JDFTXInfile_master_format.py create mode 100644 src/atomate2/jdftx/io/example-read.py create mode 100644 src/atomate2/jdftx/io/generic_tags.py diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py new file mode 100644 index 0000000000..6ff47d1786 --- /dev/null +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -0,0 +1,454 @@ +""" +Classes for reading/manipulating/writing JDFTx input files. +All major JDFTx input files. +""" + +from __future__ import annotations + +import itertools +import warnings +from copy import deepcopy +from typing import TYPE_CHECKING +from dataclasses import dataclass + +import numpy as np +import scipy.constants as const +from monty.io import zopen +from monty.json import MontyDecoder, MSONable + +from pymatgen.util.io_utils import clean_lines +from pymatgen.core import Structure + +from generic_tags import flatten_list +from JDFTXInfile_master_format import get_tag_object +from JDFTXInfile_master_format import MASTER_TAG_LIST, __TAG_LIST__, __WANNIER_TAGS__, __PHONON_TAGS__ + +if TYPE_CHECKING: + from typing import Any + from numpy.typing import ArrayLike + from typing_extensions import Self + from pymatgen.util.typing import PathLike + +__author__ = "Jacob Clary" + + +class JDFTXInfile(dict, MSONable): + """ + JDFTxInfile object for reading and writing JDFTx input files. + Essentially a dictionary with some helper functions. + """ + + def __init__(self, params: dict[str, Any] | None = None) -> None: + """ + Create a JDFTXInfile object. + + Args: + params (dict): Input parameters as a dictionary. + """ + super().__init__() + if params is not None: + self.update(params) + + def __str__(self) -> str: + """str representation of dict""" + return ''.join([line + '\n' for line in self.get_text_list()]) + + def __add__(self, other: Self) -> Self: + """ + Add all the values of another JDFTXInfile object to this object. + Facilitate the use of "standard" JDFTXInfiles. + """ + params: dict[str, Any] = dict(self.items()) + for key, val in other.items(): + if key in self and val != self[key]: + raise ValueError(f"JDFTXInfiles have conflicting values for {key}: {self[key]} != {val}") + params[key] = val + return type(self)(params) + + def as_dict(self, sort_tags: bool = True, skip_module_keys: bool = False) -> dict: + """MSONable dict.""" + params = dict(self) + if sort_tags: + params = {tag: params[tag] for tag in __TAG_LIST__ if tag in params} + if not skip_module_keys: + params["@module"] = type(self).__module__ + params["@class"] = type(self).__name__ + return params + + @classmethod + def from_dict(cls, dct: dict[str, Any]) -> Self: + """ + Args: + dct (dict): Serialized JDFTXInfile + + Returns: + JDFTXInfile + """ + temp = cls({k: v for k, v in dct.items() if k not in ("@module", "@class")}) + #since users can provide arbitrary tags and values, need to do some validation + # (could do more later) + #passing through the list -> dict representation ensures that tags pass through + #a conversion to string and then through all .read() methods (happens during + #list->dict conversion) to help ensure correct formatting + #the list representation is easier to look at so convert back at the end + temp = cls.get_dict_representation(cls.get_list_representation(temp)) + return cls.get_list_representation(temp) + + def copy(self) -> Self: + return type(self)(self) + + def get_text_list(self) -> str: + """Get a list of strings representation of the JDFTXInfile""" + self_as_dict = self.get_dict_representation(self) + + text = [] + for tag_group in MASTER_TAG_LIST: + added_tag_in_group = False + for tag in MASTER_TAG_LIST[tag_group]: + if not tag in self: + continue + if tag in __WANNIER_TAGS__: + raise ValueError('Wannier functionality has not been added!') + + added_tag_in_group = True + tag_object = MASTER_TAG_LIST[tag_group][tag] + if tag_object.can_repeat and isinstance(self_as_dict[tag], list): + #if a tag_object.can_repeat, it is assumed that self[tag] is a list + # the 2nd condition ensures this + #if it is not a list, then the tag will still be printed by the else + # this could be relevant if someone manually sets the tag the can repeat's value to a non-list + for entry in self_as_dict[tag]: + text.append(tag_object.write(tag, entry)) + else: + text.append(tag_object.write(tag, self_as_dict[tag])) + + if added_tag_in_group: + text.append('') + return text + + def write_file(self, filename: PathLike) -> None: + """Write JDFTXInfile to a file. + + Args: + filename (str): filename to write to. + """ + with zopen(filename, mode="wt") as file: + file.write(str(self)) + + @classmethod + def from_file(cls, filename: PathLike, dont_require_structure: bool = False, sort_tags: bool = True) -> Self: + """Read an JDFTXInfile object from a file. + + Args: + filename (str): Filename for file + + Returns: + JDFTXInfile object + """ + with zopen(filename, mode="rt") as file: + return cls.from_str(file.read(), dont_require_structure = dont_require_structure, sort_tags = sort_tags) + + @staticmethod + def _preprocess_line(line): + line = line.strip().split(maxsplit=1) + tag: str = line[0].strip() + if tag in __PHONON_TAGS__: + raise ValueError('Phonon functionality has not been added!') + if tag in __WANNIER_TAGS__: + raise ValueError('Wannier functionality has not been added!') + if not tag in __TAG_LIST__: + raise ValueError(f'The {tag} tag in {line} is not in MASTER_TAG_LIST and is not a comment, something is wrong with this input data!') + tag_object = get_tag_object(tag) + + if len(line) == 2: + value: Any = line[1].strip() + elif len(line) == 1: + value = '' #exception for tags where only tagname is used, e.g. dump-only tag + else: + raise ValueError(f'The len(line.split(maxsplit=1)) of {line} should never not be 1 or 2') + + return tag_object, tag, value + + @staticmethod + def _store_value(params, tag_object, tag, value): + if tag_object.can_repeat: #store tags that can repeat in a list + if not tag in params: + params[tag] = [] + params[tag].append(value) + else: + if tag in params: + raise ValueError(f'The \'{tag}\' tag appears multiple times in this input when it should not!') + params[tag] = value + return params + + @staticmethod + def _gather_tags(lines): + #gather all tags broken across lines into single string for processing later + total_tag = '' + gathered_string = [] + for line in lines: + if line[-1] == '\\': #then tag is continued on next line + total_tag += line[:-1].strip() + ' ' #remove \ and any extra whitespace + elif total_tag: #then finished with line continuations + total_tag += line + gathered_string.append(total_tag) + total_tag = '' + else: #then append line like normal + gathered_string.append(line) + return gathered_string + + @classmethod + def from_str(cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True) -> Self: + """Read an JDFTXInfile object from a string. + + Args: + string (str): JDFTXInfile string + + Returns: + JDFTXInfile object + """ + lines: list[str] = list(clean_lines(string.splitlines())) + lines = cls._gather_tags(lines) + + params: dict[str, Any] = {} + #process all tag value lines using specified tag formats in MASTER_TAG_LIST + for line in lines: + tag_object, tag, value = cls._preprocess_line(line) + processed_value = tag_object.read(tag, value) + params = cls._store_value(params, tag_object, tag, processed_value) #this will change with tag categories + + if 'include' in params: + for filename in params['include']: + params.update(cls.from_file(filename, dont_require_structure = True)) + del params['include'] + + if not dont_require_structure and not 'lattice' in params and not 'ion' in params and not 'ion-species' in params: + raise ValueError('This input file is missing required structure tags') + + # if 'lattice' in params and 'ion' in params: #skips if reading a partial input file added using the include tag + # structure = cls.to_pmg_structure(cls(params)) + + # for tag, value in params.items(): #this will change with tag categories + # #now correct the processing of tags that need to know the number and species of atoms in the system + # #in order to parse their values, e.g. initial-magnetic-moments tag + # tag_object = get_tag_object(tag) + # if tag_object.defer_until_struc: + # corrected_value = tag_object.read_with_structure(tag, value, structure) + # params[tag] = corrected_value + + if sort_tags: + params = {tag: params[tag] for tag in __TAG_LIST__ if tag in params} + return cls(params) + + @classmethod + def to_JDFTXStructure(cls, JDFTXInfile, sort_structure: bool = False): + '''converts JDFTx lattice, lattice-scale, ion tags into JDFTXStructure, with Pymatgen structure as attribute''' + #use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities + JDFTXInfile = cls.get_dict_representation(JDFTXInfile) + return JDFTXStructure._from_JDFTXInfile(JDFTXInfile, sort_structure = sort_structure) + + @classmethod + def to_pmg_structure(cls, JDFTXInfile, sort_structure: bool = False): + '''converts JDFTx lattice, lattice-scale, ion tags into Pymatgen structure''' + #use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities + JDFTXInfile = cls.get_dict_representation(JDFTXInfile) + return JDFTXStructure._from_JDFTXInfile(JDFTXInfile, sort_structure = sort_structure).structure + + @staticmethod + def _needs_conversion(conversion, value): + #value will be in one of these formats: + # dict-to-list: + # dict + # list[dicts] (repeat tags in dict representation) + # list-to-dict: + # list + # list[lists] (repeat tags in list representation or lattice in list representation) + + if conversion == 'list-to-dict': + flag = False + elif conversion == 'dict-to-list': + flag = True + + if isinstance(value, dict): #value is like {'subtag': 'subtag_value'} + return flag + elif all([isinstance(x, dict) for x in value]): #value is like [{'subtag': 'subtag_value'}, {'subtag': 'subtag_value'}] + return flag + else: + return not flag + + @classmethod + def get_list_representation(cls, JDFTXInfile): + reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys = True)) + #rest of code assumes lists are lists and not np.arrays + reformatted_params = {k: v.tolist() if isinstance(v, np.ndarray) else v for k, v in reformatted_params.items()} + for tag, value in reformatted_params.items(): + tag_object = get_tag_object(tag) + if tag_object.allow_list_representation and tag_object._is_tag_container: + if cls._needs_conversion('dict-to-list', value): + reformatted_params.update({tag: tag_object.get_list_representation(tag, value)}) + return cls(reformatted_params) + + @classmethod + def get_dict_representation(cls, JDFTXInfile): + reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys = True)) + #rest of code assumes lists are lists and not np.arrays + reformatted_params = {k: v.tolist() if isinstance(v, np.ndarray) else v for k, v in reformatted_params.items()} + for tag, value in reformatted_params.items(): + tag_object = get_tag_object(tag) + if tag_object.allow_list_representation and tag_object._is_tag_container: + if cls._needs_conversion('list-to-dict', value): + reformatted_params.update({tag: tag_object.get_dict_representation(tag, value)}) + return cls(reformatted_params) + + def validate_tags(self, try_auto_type_fix: bool = False, error_on_failed_fix: bool = True, + return_list_rep: bool = False): + for tag in self: + tag_object = get_tag_object(tag) + checked_tags, is_tag_valid, value = tag_object.validate_value_type(tag, self[tag], try_auto_type_fix = try_auto_type_fix) + if isinstance(is_tag_valid, list): + checked_tags = flatten_list(tag, checked_tags) + is_tag_valid = flatten_list(tag, is_tag_valid) + should_warn = not all(is_tag_valid) + else: + should_warn = not is_tag_valid + + if return_list_rep: + if tag_object.allow_list_representation: #converts newly formatted tag into list repr + value = tag_object.get_list_representation(tag, value) + if error_on_failed_fix and should_warn and try_auto_type_fix: + raise ValueError(f'The {tag} tag with value:\n{self[tag]}\ncould not be fixed!') + if try_auto_type_fix and is_tag_valid: + self.update({tag: value}) + if should_warn: + warnmsg = f'The {tag} tag with value:\n{self[tag]}\nhas incorrect typing!\n Subtag IsValid?\n' + for i in range(len(checked_tags)): + warnmsg += f' {checked_tags[i]} {is_tag_valid[i]}\n' + warnings.warn(warnmsg) + +@dataclass +class JDFTXStructure(MSONable): + """Object for representing the data in JDFTXStructure tags + + Attributes: + structure: Associated Structure. + selective_dynamics: Selective dynamics attribute for each site if available. + A Nx1 array of booleans. + sort_structure (bool, optional): Whether to sort the structure. Useful if species + are not grouped properly together. Defaults to False. + """ + + structure: Structure + selective_dynamics: ArrayLike | None = None + sort_structure: bool = False + + def __post_init__(self): + if self.structure.is_ordered: + site_properties = {} + if self.selective_dynamics is not None: + selective_dynamics = np.array(self.selective_dynamics) + if not selective_dynamics.all(): + site_properties["selective_dynamics"] = selective_dynamics + + #create new copy of structure so can add selective dynamics and sort atoms if needed + structure = Structure.from_sites(self.structure) + self.structure = structure.copy(site_properties = site_properties) + if self.sort_structure: + self.structure = self.structure.get_sorted_structure() + else: + raise ValueError("Disordered structure with partial occupancies cannot be converted into JDFTXStructure!") + + def __repr__(self) -> str: + return self.get_str() + + def __str__(self) -> str: + """String representation of Poscar file.""" + return self.get_str() + + @property + def natoms(self) -> list[int]: + """Sequence of number of sites of each type associated with JDFTXStructure + """ + syms: list[str] = [site.specie.symbol for site in self.structure] + return [len(tuple(a[1])) for a in itertools.groupby(syms)] + + @classmethod + def from_str(cls, data:str): + return cls.from_JDFTXInfile(JDFTXInfile.from_str(data)) + + @classmethod + def from_file(cls, filename: str): + return cls.from_JDFTXInfile(JDFTXInfile.from_file(filename)) + + @classmethod + def _from_JDFTXInfile(cls, JDFTXInfile, sort_structure: bool = False): + lattice = np.array([JDFTXInfile['lattice'][x] for x in JDFTXInfile['lattice']]) + if 'latt-scale' in JDFTXInfile: + latt_scale = np.array([[JDFTXInfile['latt-scale'][x] for x in ['s0', 's1', 's2']]]) + lattice *= latt_scale + lattice = lattice.T #convert to row vector format + lattice *= (const.value('Bohr radius') * 10**10) #Bohr radius in Ang; convert to Ang + + atomic_symbols = [x['species-id'] for x in JDFTXInfile['ion']] + coords = np.array([[x['x0'], x['x1'], x['x2']] for x in JDFTXInfile['ion']]) + selective_dynamics = np.array([x['moveScale'] for x in JDFTXInfile['ion']]) + + coords_are_cartesian = False #is default for JDFTx + if 'coords-type' in JDFTXInfile: + coords_are_cartesian = (JDFTXInfile['coords-type'] == 'Cartesian') + + struct = Structure(lattice, atomic_symbols, coords, to_unit_cell = False, + validate_proximity = False, coords_are_cartesian = coords_are_cartesian) + return cls(struct, selective_dynamics, sort_structure = sort_structure) + + def get_str(self, in_cart_coords: bool = False) -> str: + """Return a string to be written as JDFTXInfile tags. Allows extra options as + compared to calling str(JDFTXStructure) directly + + Args: + in_cart_coords (bool): Whether coordinates are output in direct or Cartesian + + Returns: + str: representation of JDFTXInfile structure tags + """ + JDFTX_tagdict = {} + + lattice = np.copy(self.structure.lattice.matrix) + lattice = lattice.T #transpose to get into column-vector format + lattice /= (const.value('Bohr radius') * 10**10) #Bohr radius in Ang; convert to Bohr + + JDFTX_tagdict['lattice'] = lattice + JDFTX_tagdict['ion'] = [] + for i, site in enumerate(self.structure): + coords = site.coords if in_cart_coords else site.frac_coords + sd = self.selective_dynamics[i] + if sd is None: + sd = 1 + JDFTX_tagdict['ion'].append([site.label, *coords, sd]) + + return str(JDFTXInfile.from_dict(JDFTX_tagdict)) + + def write_file(self, filename: PathLike, **kwargs) -> None: + """Write JDFTXStructure to a file. The supported kwargs are the same as those for + the JDFTXStructure.get_str method and are passed through directly. + """ + with zopen(filename, mode="wt") as file: + file.write(self.get_str(**kwargs)) + + def as_dict(self) -> dict: + """MSONable dict.""" + return {"@module": type(self).__module__, "@class": type(self).__name__, + "structure": self.structure.as_dict(), + "selective_dynamics": np.array(self.selective_dynamics).tolist(), + } + + @classmethod + def from_dict(cls, params: dict) -> Self: + """ + Args: + dct (dict): Dict representation. + + Returns: + JDFTXStructure + """ + return cls(Structure.from_dict(params["structure"]), + selective_dynamics = params["selective_dynamics"]) diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py new file mode 100644 index 0000000000..87b48832e3 --- /dev/null +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -0,0 +1,834 @@ +from copy import deepcopy + +from generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag + + +#simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags +JDFTXMinimize_subtagdict = { + 'alphaTincreaseFactor': FloatTag(), + 'alphaTmin': FloatTag(), + 'alphaTreduceFactor': FloatTag(), + 'alphaTstart': FloatTag(), + 'dirUpdateScheme': StrTag(options = ['FletcherReeves', 'HestenesStiefellL-BFGS', 'PolakRibiere', 'SteepestDescent']), + 'energyDiffThreshold': FloatTag(), + 'fdTest': BoolTag(), + 'history': IntTag(), + 'knormThreshold': FloatTag(), + 'linminMethod': StrTag(options = ['CubicWolfe', 'DirUpdateRecommended', 'Quad', 'Relax']), + 'nAlphaAdjustMax': FloatTag(), + 'nEnergyDiff': IntTag(), + 'nIterations': IntTag(), + 'updateTestStepSize': BoolTag(), + 'wolfeEnergy': FloatTag(), + 'wolfeGradient': FloatTag(), + } +JDFTXFluid_subtagdict = { + 'epsBulk': FloatTag(), + 'epsInf': FloatTag(), + 'epsLJ': FloatTag(), + 'Nnorm': FloatTag(), + 'pMol': FloatTag(), + 'poleEl': FloatTag(can_repeat = True), + 'Pvap': FloatTag(), + 'quad_nAlpha': FloatTag(), + 'quad_nBeta': FloatTag(), + 'quad_nGamma': FloatTag(), + 'representation': TagContainer(subtags = {'MuEps': FloatTag(), 'Pomega': FloatTag(), 'PsiAlpha': FloatTag()}), + 'Res': FloatTag(), + 'Rvdw': FloatTag(), + 's2quadType': StrTag(options = ['10design60', '11design70', '12design84', '13design94', + '14design108', '15design120', '16design144', '17design156', + '18design180', '19design204', '20design216', '21design240', + '7design24', '8design36', '9design48', 'Euler', + 'Icosahedron', 'Octahedron', 'Tetrahedron']), + 'sigmaBulk': FloatTag(), + 'tauNuc': FloatTag(), + 'translation': StrTag(options = ['ConstantSpline', 'Fourier', 'LinearSpline']), + } + +MASTER_TAG_LIST = { + 'extrafiles': { + 'include': StrTag(can_repeat = True), + }, + 'structure': { + 'latt-scale': TagContainer(allow_list_representation = True, + subtags = { + 's0': IntTag(write_tagname = False, optional = False), + 's1': IntTag(write_tagname = False, optional = False), + 's2': IntTag(write_tagname = False, optional = False), + }), + 'latt-move-scale': TagContainer(allow_list_representation = True, + subtags = { + 's0': FloatTag(write_tagname = False, optional = False), + 's1': FloatTag(write_tagname = False, optional = False), + 's2': FloatTag(write_tagname = False, optional = False), + }), + 'coords-type': StrTag(options = ['Cartesian', 'Lattice']), + #TODO: change lattice tag into MultiformatTag for different symmetry options + 'lattice': TagContainer(linebreak_Nth_entry = 3, optional = False, allow_list_representation = True, + subtags = { + 'R00': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R01': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R02': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R10': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R11': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R12': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R20': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R21': FloatTag(write_tagname = False, optional = False, prec = 12), + 'R22': FloatTag(write_tagname = False, optional = False, prec = 12), + }), + 'ion': TagContainer(can_repeat = True, optional = False, allow_list_representation = True, + subtags = { + 'species-id': StrTag(write_tagname = False, optional = False), + 'x0': FloatTag(write_tagname = False, optional = False, prec = 12), + 'x1': FloatTag(write_tagname = False, optional = False, prec = 12), + 'x2': FloatTag(write_tagname = False, optional = False, prec = 12), + 'v': TagContainer(allow_list_representation = True, + subtags = { + 'vx0': FloatTag(write_tagname = False, optional = False, prec = 12), + 'vx1': FloatTag(write_tagname = False, optional = False, prec = 12), + 'vx2': FloatTag(write_tagname = False, optional = False, prec = 12), + }), + 'moveScale': IntTag(write_tagname = False, optional = False), + }), + 'perturb-ion': TagContainer( + subtags = { + 'species': StrTag(write_tagname = False, optional = False), + 'atom': IntTag(write_tagname = False, optional = False), + 'dx0': FloatTag(write_tagname = False, optional = False), + 'dx1': FloatTag(write_tagname = False, optional = False), + 'dx2': FloatTag(write_tagname = False, optional = False), + }), + 'core-overlap-check': StrTag(options = ['additive', 'vector', 'none']), + 'ion-species': StrTag(can_repeat = True, optional = False), + 'cache-projectors': BoolTag(), + 'ion-width': MultiformatTag( + format_options = [ + StrTag(options = ['Ecut', 'fftbox']), + FloatTag(), + ]), + }, + 'symmetries': { + 'symmetries': StrTag(options = ['automatic', 'manual', 'none']), + 'symmetry-threshold': FloatTag(), + 'symmetry-matrix': TagContainer(linebreak_Nth_entry = 3, can_repeat = True, allow_list_representation = True, + subtags = { + 's00': IntTag(write_tagname = False, optional = False), + 's01': IntTag(write_tagname = False, optional = False), + 's02': IntTag(write_tagname = False, optional = False), + 's10': IntTag(write_tagname = False, optional = False), + 's11': IntTag(write_tagname = False, optional = False), + 's12': IntTag(write_tagname = False, optional = False), + 's20': IntTag(write_tagname = False, optional = False), + 's21': IntTag(write_tagname = False, optional = False), + 's22': IntTag(write_tagname = False, optional = False), + 'a0': FloatTag(write_tagname = False, optional = False, prec = 12), + 'a1': FloatTag(write_tagname = False, optional = False, prec = 12), + 'a2': FloatTag(write_tagname = False, optional = False, prec = 12), + }), + }, + 'k-mesh': { + 'kpoint': TagContainer(can_repeat = True, allow_list_representation = True, + subtags = { + 'k0': FloatTag(write_tagname = False, optional = False, prec = 12), + 'k1': FloatTag(write_tagname = False, optional = False, prec = 12), + 'k2': FloatTag(write_tagname = False, optional = False, prec = 12), + 'weight': FloatTag(write_tagname = False, optional = False, prec = 12), + }), + 'kpoint-folding': TagContainer(allow_list_representation = True, + subtags = { + 'n0': IntTag(write_tagname = False, optional = False), + 'n1': IntTag(write_tagname = False, optional = False), + 'n2': IntTag(write_tagname = False, optional = False), + }), + 'kpoint-reduce-inversion': BoolTag(), + }, + 'electronic': { + 'elec-ex-corr': MultiformatTag( + format_options = [ + #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here + # use the LibXC version instead (hyb-gga-HSE06) + StrTag(write_tagname = False, + options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', + 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', + 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), + #TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer(subtags = { + 'funcX': StrTag(write_tagname = False, optional = False), + 'funcC': StrTag(write_tagname = False, optional = False)}), + #TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer(subtags = { + 'funcXC': StrTag(write_tagname = False, optional = False)}), + ]), + 'elec-ex-corr-compare':MultiformatTag(can_repeat = True, + format_options = [ + #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here + # use the LibXC version instead (hyb-gga-HSE06) + StrTag(write_tagname = False, + options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', + 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', + 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), + #TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer(subtags = { + 'funcX': StrTag(write_tagname = False, optional = False), + 'funcC': StrTag(write_tagname = False, optional = False)}), + #TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer(subtags = { + 'funcXC': StrTag(write_tagname = False, optional = False)}), + ]), + 'exchange-block-size': IntTag(), + 'exchange-outer-loop': IntTag(), + 'exchange-parameters': TagContainer( + subtags = { + 'exxScale': FloatTag(write_tagname = False, optional = False), + 'exxOmega': FloatTag(write_tagname = False), + }), + 'exchange-params': TagContainer(multiline_tag = True, + subtags = { + 'blockSize': IntTag(), + 'nOuterVxx': IntTag(), + }), + 'exchange-regularization': StrTag(options = ['AuxiliaryFunction', 'None', 'ProbeChargeEwald', + 'SphericalTruncated', 'WignerSeitzTruncated']), + 'tau-core': TagContainer( + subtags = { + 'species-id': StrTag(write_tagname = False, optional = False), + 'rCut': FloatTag(write_tagname = False), + 'plot': BoolTag(write_tagname = False), + }), + 'lj-override': FloatTag(), + 'van-der-waals': MultiformatTag( + format_options = [ + StrTag(options = ['D3']), + FloatTag(), + ]), + 'elec-cutoff': TagContainer(allow_list_representation = True, + subtags = { + 'Ecut': FloatTag(write_tagname = False, optional = False), + 'EcutRho': FloatTag(write_tagname = False), + }), + 'elec-smearing': TagContainer(allow_list_representation = True, + subtags = { + 'smearingType': StrTag(options = ['Cold', 'Fermi', 'Gauss', 'MP1'], write_tagname = False, optional = False), + 'smearingWidth': FloatTag(write_tagname = False, optional = False), + }), + 'elec-n-bands': IntTag(), + 'spintype': StrTag(options = ['no-spin', 'spin-orbit', 'vector-spin', 'z-spin']), + #'initial-magnetic-moments': StructureDeferredTagContainer(), + 'elec-initial-magnetization': TagContainer( + subtags = { + 'M': FloatTag(write_tagname = False, optional = False), + 'constrain': BoolTag(write_tagname = False, optional = False), + }), + 'target-Bz': FloatTag(), + 'elec-initial-charge': FloatTag(), + 'converge-empty-states': BoolTag(), + 'band-unfold': TagContainer(linebreak_Nth_entry = 3, allow_list_representation = True, + subtags = { + 'M00': IntTag(write_tagname = False, optional = False), + 'M01': IntTag(write_tagname = False, optional = False), + 'M02': IntTag(write_tagname = False, optional = False), + 'M10': IntTag(write_tagname = False, optional = False), + 'M11': IntTag(write_tagname = False, optional = False), + 'M12': IntTag(write_tagname = False, optional = False), + 'M20': IntTag(write_tagname = False, optional = False), + 'M21': IntTag(write_tagname = False, optional = False), + 'M22': IntTag(write_tagname = False, optional = False), + }), + 'basis': StrTag(options = ['kpoint-dependent', 'single']), + 'fftbox': TagContainer(allow_list_representation = True, + subtags = { + 'S0': IntTag(write_tagname = False, optional = False), + 'S1': IntTag(write_tagname = False, optional = False), + 'S2': IntTag(write_tagname = False, optional = False), + }), + 'electric-field': TagContainer(allow_list_representation = True, + subtags = { + 'Ex': IntTag(write_tagname = False, optional = False), + 'Ey': IntTag(write_tagname = False, optional = False), + 'Ez': IntTag(write_tagname = False, optional = False), + }), + 'perturb-electric-field': TagContainer(allow_list_representation = True, + subtags = { + 'Ex': IntTag(write_tagname = False, optional = False), + 'Ey': IntTag(write_tagname = False, optional = False), + 'Ez': IntTag(write_tagname = False, optional = False), + }), + 'box-potential': TagContainer(can_repeat = True, + subtags = { + 'xmin': FloatTag(write_tagname = False, optional = False), + 'xmax': FloatTag(write_tagname = False, optional = False), + 'ymin': FloatTag(write_tagname = False, optional = False), + 'ymax': FloatTag(write_tagname = False, optional = False), + 'zmin': FloatTag(write_tagname = False, optional = False), + 'zmax': FloatTag(write_tagname = False, optional = False), + 'Vin': FloatTag(write_tagname = False, optional = False), + 'Vout': FloatTag(write_tagname = False, optional = False), + 'convolve_radius': FloatTag(write_tagname = False), + }), + 'ionic-gaussian-potential': TagContainer(can_repeat = True, + subtags = { + 'species': StrTag(write_tagname = False, optional = False), + 'U0': FloatTag(write_tagname = False, optional = False), + 'sigma': FloatTag(write_tagname = False, optional = False), + 'geometry': StrTag(options = ['Spherical', 'Cylindrical', 'Planar'], write_tagname = False, optional = False), + }), + 'bulk-epsilon': TagContainer( + subtags = { + 'DtotFile': StrTag(write_tagname = False, optional = False), + 'Ex': FloatTag(write_tagname = False), + 'Ey': FloatTag(write_tagname = False), + 'Ez': FloatTag(write_tagname = False), + }), + 'charged-defect': TagContainer(can_repeat = True, + subtags = { + 'x0': FloatTag(write_tagname = False, optional = False), + 'x1': FloatTag(write_tagname = False, optional = False), + 'x2': FloatTag(write_tagname = False, optional = False), + 'q': FloatTag(write_tagname = False, optional = False), + 'sigma': FloatTag(write_tagname = False, optional = False), + }), + 'charged-defect-correction': TagContainer( + subtags = { + 'Slab': TagContainer( + subtags = { + 'dir': StrTag(options = ['100', '010', '001'], write_tagname = False), + }), + 'DtotFile': StrTag(write_tagname = False, optional = False), + 'Eps': MultiformatTag( + format_options = [ + FloatTag(write_tagname = False, optional = False), + StrTag(write_tagname = False, optional = False), + ]), + 'rMin': FloatTag(write_tagname = False, optional = False), + 'rSigma': FloatTag(write_tagname = False, optional = False), + }), + 'Cprime-params': TagContainer( + subtags = { + 'dk': FloatTag(write_tagname = False), + 'degeneracyThreshold': FloatTag(write_tagname = False), + 'vThreshold': FloatTag(write_tagname = False), + 'realSpaceTruncated': BoolTag(write_tagname = False), + }), + 'electron-scattering': TagContainer(multiline_tag = True, + subtags = { + 'eta': FloatTag(optional = False), + 'Ecut': FloatTag(), + 'fCut': FloatTag(), + 'omegaMax': FloatTag(), + 'RPA': BoolTag(), + 'dumpEpsilon': BoolTag(), + 'slabResponse': BoolTag(), + 'EcutTransverse': FloatTag(), + 'computeRange': TagContainer( + subtags = { + 'iqStart': FloatTag(write_tagname = False, optional = False), + 'iqStop': FloatTag(write_tagname = False, optional = False)}), + }), + 'perturb-test': BoolTag(write_value = False), + 'perturb-wavevector': TagContainer( + subtags = { + 'q0': FloatTag(write_tagname = False, optional = False), + 'q1': FloatTag(write_tagname = False, optional = False), + 'q2': FloatTag(write_tagname = False, optional = False), + }), + }, + 'truncation': { + 'coulomb-interaction': MultiformatTag( + format_options = [ + #note that the first 2 and last 2 TagContainers could be combined, but keep separate so there is less ambiguity on formatting + TagContainer(subtags = + {'truncationType': StrTag(options = ['Periodic', 'Isolated'], write_tagname = False, optional = False)}), + TagContainer(subtags = + {'truncationType': StrTag(options = ['Spherical'], write_tagname = False, optional = False), + 'Rc': FloatTag(write_tagname = False)}), + TagContainer(subtags = + {'truncationType': StrTag(options = ['Slab', 'Wire'], write_tagname = False, optional = False), + 'dir': StrTag(options = ['001', '010', '100'], write_tagname = False, optional = False)}), + TagContainer(subtags = + {'truncationType': StrTag(options = ['Cylindrical'], write_tagname = False, optional = False), + 'dir': StrTag(options = ['001', '010', '100'], write_tagname = False, optional = False), + 'Rc': FloatTag(write_tagname = False)}), + ]), + 'coulomb-truncation-embed': TagContainer( + subtags = { + 'c0': FloatTag(write_tagname = False, optional = False), + 'c1': FloatTag(write_tagname = False, optional = False), + 'c2': FloatTag(write_tagname = False, optional = False), + }), + 'coulomb-truncation-ion-margin': FloatTag(), + }, + 'restart': { + 'initial-state': StrTag(), + 'elec-initial-eigenvals': StrTag(), + 'elec-initial-fillings': TagContainer( + subtags = { + 'read': BoolTag(write_value = False, optional = False), + 'filename': StrTag(write_tagname = False, optional = False), + 'nBandsOld': IntTag(write_tagname = False), + }), + 'wavefunction': MultiformatTag( + format_options = [ + TagContainer(subtags = {'lcao': BoolTag(write_value = False, optional = False)}), + TagContainer(subtags = {'random': BoolTag(write_value = False, optional = False)}), + TagContainer(subtags = {'read': StrTag(write_value = False, optional = False), + 'nBandsOld': IntTag(write_tagname = False), + 'EcutOld': FloatTag(write_tagname = False)}), + TagContainer(subtags = {'read-rs': StrTag(write_value = False, optional = False), + 'nBandsOld': IntTag(write_tagname = False), + 'NxOld': IntTag(write_tagname = False), + 'NyOld': IntTag(write_tagname = False), + 'NzOld': IntTag(write_tagname = False),}), + ]), + 'fluid-initial-state': StrTag(), + 'perturb-incommensurate-wavefunctions': TagContainer( + subtags = { + 'filename': StrTag(write_tagname = False, optional = False), + 'EcutOld': IntTag(write_tagname = False), + }), + 'perturb-rhoExternal': StrTag(), + 'perturb-Vexternal': StrTag(), + 'fix-electron-density': StrTag(), + 'fix-electron-potential': StrTag(), + 'Vexternal': MultiformatTag( + format_options = [ + TagContainer(subtags = {'filename': StrTag(write_value = False, optional = False)}), + TagContainer(subtags = {'filenameUp': StrTag(write_value = False, optional = False), + 'filenameDn': StrTag(write_tagname = False, optional = False)}), + ]), + 'rhoExternal': TagContainer( + subtags = { + 'filename': StrTag(write_tagname = False, optional = False), + 'includeSelfEnergy': FloatTag(write_tagname = False), + }), + 'slab-epsilon': TagContainer( + subtags = { + 'DtotFile': StrTag(write_tagname = False, optional = False), + 'sigma': FloatTag(write_tagname = False, optional = False), + 'Ex': FloatTag(write_tagname = False), + 'Ey': FloatTag(write_tagname = False), + 'Ez': FloatTag(write_tagname = False), + }), + }, + 'minimization': { + 'lcao-params': TagContainer( + subtags = { + 'nIter': IntTag(write_tagname = False), + 'Ediff': FloatTag(write_tagname = False), + 'smearingWidth': FloatTag(write_tagname = False), + }), + 'elec-eigen-algo': StrTag(options = ['CG', 'Davidson']), + 'ionic-minimize': TagContainer(multiline_tag = True, + subtags = { + **deepcopy(JDFTXMinimize_subtagdict), + }), + 'lattice-minimize': TagContainer(multiline_tag = True, + subtags = { + **deepcopy(JDFTXMinimize_subtagdict), + }), + 'electronic-minimize': TagContainer(multiline_tag = True, + subtags = { + **deepcopy(JDFTXMinimize_subtagdict), + }), + 'electronic-scf': TagContainer(multiline_tag = True, + subtags = { + 'energyDiffThreshold': FloatTag(), + 'history': IntTag(), + 'mixFraction': FloatTag(), + 'nIterations': IntTag(), + 'qMetric': FloatTag(), + 'residualThreshold': FloatTag(), + 'eigDiffThreshold': FloatTag(), + 'mixedVariable': StrTag(), + 'mixFractionMag': FloatTag(), + 'nEigSteps': IntTag(), + 'qKappa': FloatTag(), + 'qKerker': FloatTag(), + 'verbose': BoolTag(), + }), + 'fluid-minimize': TagContainer(multiline_tag = True, + subtags = { + **deepcopy(JDFTXMinimize_subtagdict), + }), + 'davidson-band-ratio': FloatTag(), + 'wavefunction-drag': BoolTag(), + 'subspace-rotation-factor': TagContainer( + subtags = { + 'factor': FloatTag(write_tagname = False, optional = False), + 'adjust': BoolTag(write_tagname = False, optional = False), + }), + 'perturb-minimize': TagContainer(multiline_tag = True, + subtags = { + 'algorithm': StrTag(options = ['MINRES', 'CGIMINRES']), + 'CGBypass': BoolTag(), + 'nIterations': IntTag(), + 'recomputeResidual': BoolTag(), + 'residualDiffThreshold': FloatTag(), + 'residualTol': FloatTag(), + }), + }, + 'fluid': { + 'target-mu': TagContainer(allow_list_representation = True, + subtags = { + 'mu': FloatTag(write_tagname = False, optional = False), + 'outerLoop': BoolTag(write_tagname = False), + }), + 'fluid': TagContainer( + subtags = { + 'type': StrTag(options = ['None', 'LinearPCM', 'NonlinearPCM', 'SaLSA', 'ClassicalDFT'], write_tagname = False, optional = False), + 'Temperature': FloatTag(write_tagname = False), + 'Pressure': FloatTag(write_tagname = False), + }), + 'fluid-solvent': MultiformatTag(can_repeat = True, + format_options = [ + TagContainer(subtags = { + 'name': StrTag(options = ['CarbonDisulfide', 'CCl4', 'CH2Cl2', 'CH3CN', 'Chlorobenzene', + 'DMC', 'DMF', 'DMSO', 'EC', 'Ethanol', 'EthyleneGlycol', + 'EthylEther', 'Glyme', 'H2O', 'Isobutanol', 'Methanol', + 'Octanol', 'PC', 'THF'], + write_tagname = False), + 'concentration': FloatTag(write_tagname = False), + 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], + write_tagname = False), + **deepcopy(JDFTXFluid_subtagdict), + }), + TagContainer(subtags = { + 'name': StrTag(options = ['CarbonDisulfide', 'CCl4', 'CH2Cl2', 'CH3CN', 'Chlorobenzene', + 'DMC', 'DMF', 'DMSO', 'EC', 'Ethanol', 'EthyleneGlycol', + 'EthylEther', 'Glyme', 'H2O', 'Isobutanol', 'Methanol', + 'Octanol', 'PC', 'THF'], + write_tagname = False), + 'concentration': StrTag(options = ['bulk'], write_tagname = False), + 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], + write_tagname = False), + **deepcopy(JDFTXFluid_subtagdict), + }), + ]), + 'fluid-anion': TagContainer( + subtags = { + 'name': StrTag(options = ['Cl-', 'ClO4-', 'F-'], write_tagname = False, optional = False), + 'concentration': FloatTag(write_tagname = False, optional = False), + 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], + write_tagname = False), + **deepcopy(JDFTXFluid_subtagdict), + }), + 'fluid-cation': TagContainer( + subtags = { + 'name': StrTag(options = ['K+', 'Na+'], write_tagname = False, optional = False), + 'concentration': FloatTag(write_tagname = False, optional = False), + 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], + write_tagname = False), + **deepcopy(JDFTXFluid_subtagdict), + }), + 'fluid-dielectric-constant': TagContainer( + subtags = { + 'epsBulkOverride': FloatTag(write_tagname = False), + 'epsInfOverride': FloatTag(write_tagname = False), + }), + 'fluid-dielectric-tensor': TagContainer( + subtags = { + 'epsBulkXX': FloatTag(write_tagname = False, optional = False), + 'epsBulkYY': FloatTag(write_tagname = False, optional = False), + 'epsBulkZZ': FloatTag(write_tagname = False, optional = False), + }), + 'fluid-ex-corr': TagContainer( + subtags = { + 'kinetic': StrTag(write_tagname = False, optional = False), #TODO: add options from: https://jdftx.org/CommandFluidExCorr.html + 'exchange-correlation': StrTag(write_tagname = False), #TODO: add same options as elec-ex-corr + }), + 'fluid-mixing-functional': TagContainer(can_repeat = True, + subtags = { + 'fluid1': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', + 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], + write_tagname = False, optional = False), + 'fluid2': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', + 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], + write_tagname = False, optional = False), + 'energyScale': FloatTag(write_tagname = False, optional = False), + 'lengthScale': FloatTag(write_tagname = False), + 'FMixType': StrTag(options = ['LJPotential', 'GaussianKernel'], write_tagname = False), + }), + 'fluid-vdwScale': FloatTag(), + 'fluid-gummel-loop': TagContainer( + subtags = { + 'maxIterations': IntTag(write_tagname = False, optional = False), + 'Atol': FloatTag(write_tagname = False, optional = False), + }), + 'fluid-solve-frequency': StrTag(options = ['Default', 'Gummel', 'Inner']), + 'fluid-site-params': TagContainer(multiline_tag = True, can_repeat = True, + subtags = { + 'component': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', + 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], optional = False), + 'siteName': StrTag(optional = False), + 'aElec': FloatTag(), + 'alpha': FloatTag(), + 'aPol': FloatTag(), + 'elecFilename': StrTag(), + 'elecFilenameG': StrTag(), + 'rcElec': FloatTag(), + 'Rhs': FloatTag(), + 'sigmaElec': FloatTag(), + 'sigmaNuc': FloatTag(), + 'Zelec': FloatTag(), + 'Znuc': FloatTag(), + }), + 'pcm-variant': StrTag(options = ['CANDLE', 'CANON', 'FixedCavity', 'GLSSA13', 'LA12', + 'SCCS_anion', 'SCCS_cation', 'SCCS_g03', 'SCCS_g03beta', + 'SCCS_g03p', 'SCCS_g03pbeta', 'SCCS_g09', 'SCCS_g09beta', + 'SGA13', 'SoftSphere']), + 'pcm-nonlinear-scf': TagContainer(multiline_tag = True, + subtags = { + 'energyDiffThreshold': FloatTag(), + 'history': IntTag(), + 'mixFraction': FloatTag(), + 'nIterations': IntTag(), + 'qMetric': FloatTag(), + 'residualThreshold': FloatTag(), + }), + 'pcm-params': TagContainer(multiline_tag = True, + subtags = { + 'cavityFile': StrTag(), + 'cavityPressure': FloatTag(), + 'cavityScale': FloatTag(), + 'cavityTension': FloatTag(), + 'eta_wDiel': FloatTag(), + 'ionSpacing': FloatTag(), + 'lMax': FloatTag(), + 'nc': FloatTag(), + 'pCavity': FloatTag(), + 'rhoDelta': FloatTag(), + 'rhoMax': FloatTag(), + 'rhoMin': FloatTag(), + 'screenOverride': FloatTag(), + 'sigma': FloatTag(), + 'sqrtC6eff': FloatTag(), + 'Zcenter': FloatTag(), + 'zMask0': FloatTag(), + 'zMaskH': FloatTag(), + 'zMaskIonH': FloatTag(), + 'zMaskSigma': FloatTag(), + 'Ztot': FloatTag(), + }), + }, + 'dynamics': { + 'vibrations': TagContainer( + subtags = { + 'dr': FloatTag(), + 'centralDiff': BoolTag(), + 'useConstraints': BoolTag(), + 'translationSym': BoolTag(), + 'rotationSym': BoolTag(), + 'omegaMin': FloatTag(), + 'T': FloatTag(), + 'omegaResolution': FloatTag(), + }), + 'barostat-velocity': TagContainer( + subtags = { + 'v1': FloatTag(write_tagname = False, optional = False), + 'v2': FloatTag(write_tagname = False, optional = False), + 'v3': FloatTag(write_tagname = False, optional = False), + 'v4': FloatTag(write_tagname = False, optional = False), + 'v5': FloatTag(write_tagname = False, optional = False), + 'v6': FloatTag(write_tagname = False, optional = False), + 'v7': FloatTag(write_tagname = False, optional = False), + 'v8': FloatTag(write_tagname = False, optional = False), + 'v9': FloatTag(write_tagname = False, optional = False), + }), + 'thermostat-velocity': TagContainer( + subtags = { + 'v1': FloatTag(write_tagname = False, optional = False), + 'v2': FloatTag(write_tagname = False, optional = False), + 'v3': FloatTag(write_tagname = False, optional = False), + }), + 'ionic-dynamics': TagContainer(multiline_tag = True, + subtags = { + 'B0': FloatTag(), + 'chainLengthP': FloatTag(), + 'chainLengthT': FloatTag(), + 'dt': FloatTag(), + 'nSteps': IntTag(), + 'P0': FloatTag(), #can accept numpy.nan + 'statMethod': StrTag(options = ['Berendsen', 'None', 'NoseHoover']), + 'stress0': TagContainer( #can accept numpy.nan + subtags = { + 'xx': FloatTag(write_tagname = False, optional = False), + 'yy': FloatTag(write_tagname = False, optional = False), + 'zz': FloatTag(write_tagname = False, optional = False), + 'yz': FloatTag(write_tagname = False, optional = False), + 'zx': FloatTag(write_tagname = False, optional = False), + 'xy': FloatTag(write_tagname = False, optional = False), + }), + 'T0': FloatTag(), + 'tDampP': FloatTag(), + 'tDampT': FloatTag(), + }), + }, + 'export': { + #note that the below representation should be possible, but dealing with + #arbitrary length nested TagContainers within the same line requires a lot of code changes + # 'dump-name': TagContainer(allow_list_representation = True, + # subtags = { + # 'format': StrTag(write_tagname = False, optional = False), + # # 'freq1': StrTag(), + # # 'format1': StrTag(), + # # 'freq2': StrTag(), + # # 'format2': StrTag(), + # 'extra': TagContainer(can_repeat = True, write_tagname = False, + # subtags = { + # 'freq': StrTag(write_tagname = False, optional = False), + # 'format': StrTag(write_tagname = False, optional = False), + # }), + # }), + 'dump-name': StrTag(), + 'dump': TagContainer(can_repeat = True, + subtags = { + 'freq': StrTag(write_tagname = False, optional = False), + 'var': StrTag(write_tagname = False, optional = False) + }), + 'dump-interval': TagContainer(can_repeat = True, + subtags = { + 'freq': StrTag(options = ['Ionic', 'Electronic', 'Fluid', 'Gummel'], write_tagname = False, optional = False), + 'var': IntTag(write_tagname = False, optional = False) + }), + 'dump-only': BoolTag(write_value = False), + 'band-projection-params': TagContainer( + subtags = { + 'ortho': BoolTag(write_tagname = False, optional = False), + 'norm': BoolTag(write_tagname = False, optional = False), + }), + 'density-of-states': TagContainer(multiline_tag = True, + subtags = { + 'Total': BoolTag(write_value = False), + 'Slice': TagContainer(can_repeat = True, + subtags = { + 'c0': FloatTag(write_tagname = False, optional = False), + 'c1': FloatTag(write_tagname = False, optional = False), + 'c2': FloatTag(write_tagname = False, optional = False), + 'r': FloatTag(write_tagname = False, optional = False), + 'i0': FloatTag(write_tagname = False, optional = False), + 'i1': FloatTag(write_tagname = False, optional = False), + 'i2': FloatTag(write_tagname = False, optional = False), + }), + 'Sphere': TagContainer(can_repeat = True, + subtags = { + 'c0': FloatTag(write_tagname = False, optional = False), + 'c1': FloatTag(write_tagname = False, optional = False), + 'c2': FloatTag(write_tagname = False, optional = False), + 'r': FloatTag(write_tagname = False, optional = False), + }), + 'AtomSlice': TagContainer(can_repeat = True, + subtags = { + 'species': StrTag(write_tagname = False, optional = False), + 'atomIndex': IntTag(write_tagname = False, optional = False), + 'r': FloatTag(write_tagname = False, optional = False), + 'i0': FloatTag(write_tagname = False, optional = False), + 'i1': FloatTag(write_tagname = False, optional = False), + 'i2': FloatTag(write_tagname = False, optional = False), + }), + 'AtomSphere': TagContainer(can_repeat = True, + subtags = { + 'species': StrTag(write_tagname = False, optional = False), + 'atomIndex': IntTag(write_tagname = False, optional = False), + 'r': FloatTag(write_tagname = False, optional = False), + }), + 'File': StrTag(), + 'Orbital': TagContainer(can_repeat = True, + subtags = { + 'species': StrTag(write_tagname = False, optional = False), + 'atomIndex': IntTag(write_tagname = False, optional = False), + 'orbDesc': StrTag(write_tagname = False, optional = False), + }), + 'OrthoOrbital': TagContainer(can_repeat = True, + subtags = { + 'species': StrTag(write_tagname = False, optional = False), + 'atomIndex': IntTag(write_tagname = False, optional = False), + 'orbDesc': StrTag(write_tagname = False, optional = False), + }), + 'Etol': FloatTag(), + 'Esigma': FloatTag(), + 'EigsOverride': StrTag(), + 'Occupied': BoolTag(write_value = False), + 'Complete': BoolTag(write_value = False), + 'SpinProjected': TagContainer(can_repeat = True, + subtags = { + 'theta': FloatTag(write_tagname = False, optional = False), + 'phi': FloatTag(write_tagname = False, optional = False), + }), + 'SpinTotal': BoolTag(write_value = False), + }), + 'dump-Eresolved-density': TagContainer( + subtags = { + 'Emin': FloatTag(write_tagname = False, optional = False), + 'Emax': FloatTag(write_tagname = False, optional = False), + }), + 'dump-fermi-density': MultiformatTag(can_repeat = True, + format_options = [ + BoolTag(write_value = False), + FloatTag(), + ]), + 'bgw-params': TagContainer(multiline_tag = True, + subtags = { + 'nBandsDense': IntTag(), + 'nBandsV': IntTag(), + 'blockSize': IntTag(), + 'clusterSize': IntTag(), + 'Ecut_rALDA': FloatTag(), + 'EcutChiFluid': FloatTag(), + 'rpaExx': BoolTag(), + 'saveVxc': BoolTag(), + 'saveVxx': BoolTag(), + 'offDiagV': BoolTag(), + 'elecOnly': BoolTag(), + 'freqBroaden_eV': FloatTag(), + 'freqNimag': IntTag(), + 'freqPlasma': FloatTag(), + 'freqReMax_eV': FloatTag(), + 'freqReStep_eV': FloatTag(), + 'kernelSym_rALDA': BoolTag(), + 'kFcut_rALDA': FloatTag(), + 'q0': TagContainer( + subtags = { + 'q0x': FloatTag(write_tagname = False, optional = False), + 'q0y': FloatTag(write_tagname = False, optional = False), + 'q0z': FloatTag(write_tagname = False, optional = False), + }) + }), + 'forces-output-coords': StrTag(options = ['Cartesian', 'Contravariant', 'Lattice', 'Positions']), + 'polarizability': TagContainer( + subtags = { + 'eigenBasis': StrTag(options = ['External', 'NonInteracting', 'Total'], write_tagname = False, optional = False), + 'Ecut': FloatTag(write_tagname = False), + 'nEigs': IntTag(write_tagname = False), + }), + 'polarizability-kdiff': TagContainer( + subtags = { + 'dk0': FloatTag(write_tagname = False, optional = False), + 'dk1': FloatTag(write_tagname = False, optional = False), + 'dk2': FloatTag(write_tagname = False, optional = False), + 'dkFilenamePattern': StrTag(write_tagname = False), + }), + 'potential-subtraction': BoolTag(), + }, + 'misc': { + 'debug': StrTag(options = ['Ecomponents', 'EigsFillings', 'Fluid', 'Forces', 'KpointsBasis', 'MuSearch', 'Symmetries'], can_repeat = True), + 'pcm-nonlinear-debug': TagContainer( + subtags = { + 'linearDielectric': BoolTag(write_tagname = False, optional = False), + 'linearScreening': BoolTag(write_tagname = False, optional = False), + }), + }, +} + +__PHONON_TAGS__ = ['phonon'] +__WANNIER_TAGS__ = ['wannier', 'wannier-center-pinned', 'wannier-dump-name', + 'wannier-initial-state', 'wannier-minimize', 'defect-supercell'] +__TAG_LIST__ = [tag for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]] +__TAG_GROUPS__ = {tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]} + +def get_tag_object(tag): + return MASTER_TAG_LIST[__TAG_GROUPS__[tag]][tag] + diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py new file mode 100644 index 0000000000..d692c5359d --- /dev/null +++ b/src/atomate2/jdftx/io/example-read.py @@ -0,0 +1,91 @@ +#!/usr/bin/env python3 + +import sys +import numpy as np + +from JDFTXInfile import JDFTXInfile + + +#read file example +filename = 'input-simple1.in' +jin1 = JDFTXInfile.from_file(filename) +print(jin1) +jin1.write_file('test-write.in') +print('===============================================================') + + +#strict dictionary initialization example +lattice = np.array([[22.6767599999999980, 0, 0], + [0, 22.6767599999999980, 0], + [0, 0, 22.6767599999999980]]) +matrix_elements = ['R00', 'R01', 'R02', 'R10', 'R11', 'R12', 'R20', 'R21', 'R22'] +#flatten lattice matrix so matrix rows are concantenated +lattice_dict = dict(zip(matrix_elements, np.ndarray.flatten(lattice, order = 'C'))) + +atoms = ['O', 'H', 'H'] +coords = [[0.480785272057,0.492689037759,0.47474985113], + [0.544367024943,0.540886680214,0.475393875341], + [0.474847703,0.466424282027,0.549856273529]] +temp = list(zip(atoms, coords)) +ion_dict = [{'species-id': atoms[i], 'x0': coords[i][0], 'x1': coords[i][1], 'x2': coords[i][2], 'moveScale': 1} for i in range(len(atoms))] +water_tagdict = { + 'lattice': lattice_dict, + 'ion': ion_dict, + 'latt-move-scale': {'s0': 0, 's1': 0, 's2': 0}, + 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, + 'kpoint': [{'k0': 0, 'k1': 0, 'k2': 0, 'weight': 1}], + 'ion-species': 'GBRV/$ID_ONCV_PBE.upf', + 'elec-cutoff': {'Ecut': 20, 'EcutRho': 100}, + 'wavefunction': {'lcao': True}, + 'electronic-minimize': {'nIterations': 100, 'energyDiffThreshold': 1e-9}, + 'spintype': 'no-spin', + 'elec-n-bands': 20, + 'elec-ex-corr': 'gga-PBE', + 'dump-name': 'jdft.$VAR', + 'dump': {'freq': 'End', 'var': 'State'}, + } +jin2 = JDFTXInfile.from_dict(water_tagdict) +print(jin2) +print('===============================================================') + + +#initialization from lists over 2 dictionaries with conversion between dict/list representations +lattice = np.array([[22.6767599999999980, 0, 0], + [0, 22.6767599999999980, 0], + [0, 0, 22.6767599999999980]]) + +atoms = np.array([['O', 'H', 'H']]).T +coords = [[0.480785272057,0.492689037759,0.47474985113], + [0.544367024943,0.540886680214,0.475393875341], + [0.474847703,0.466424282027,0.549856273529]] +sd = np.array([[0, 1, 1]]).T +ion_list = np.concatenate((atoms, coords, sd), axis = 1) +struc_dict = { + 'lattice': lattice, + 'ion': ion_list, + } +water_tagdict = { + 'latt-move-scale': [0, 0, 0], + 'kpoint-folding': [1, 1, 1], + 'kpoint': [{'k0': 0, 'k1': 0, 'k2': 0, 'weight': 1}], + 'ion-species': 'GBRV/$ID_ONCV_PBE.upf', + 'elec-cutoff': [20, 100], + 'wavefunction': {'lcao': True}, + 'electronic-minimize': {'nIterations': 100, 'energyDiffThreshold': 1e-9}, + 'spintype': 'no-spin', + 'elec-n-bands': 20, + 'elec-ex-corr': 'gga-PBE', + 'dump-name': 'jdft.$VAR', + 'dump': {'freq': 'End', 'var': 'State'}, + } +jin3A = JDFTXInfile.from_dict(water_tagdict) +jin3B = JDFTXInfile.from_dict(struc_dict) +jin3 = jin3A + jin3B +print(jin3) +print('-------------------------') +jin3_list = JDFTXInfile.get_list_representation(jin3) +jin3_dict = JDFTXInfile.get_dict_representation(jin3) +#just type jin3_list or jin3_dict in console to see how the dictionary changes + + + diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py new file mode 100644 index 0000000000..f0945e7da3 --- /dev/null +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -0,0 +1,526 @@ +import numpy as np +from copy import deepcopy +from abc import ABC, abstractmethod +from dataclasses import dataclass +from typing import Any +import warnings + +__author__ = "Jacob Clary" + + +def flatten_list(tag, list_of_lists): + '''flattens list of lists into a single list, then stops''' + if not isinstance(list_of_lists, list): + raise ValueError(f'{tag}: You must provide a list to flatten_list()!') + while all([isinstance(x, list) for x in list_of_lists]): + list_of_lists = sum(list_of_lists, []) + return list_of_lists + +class ClassPrintFormatter(): + def __str__(self) -> str: + '''generic means of printing class to command line in readable format''' + return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) + +@dataclass(kw_only = True) +class AbstractTag(ClassPrintFormatter, ABC): + + multiline_tag: bool = False #set to True if what to print tags across multiple lines, typically like electronic-minimize + can_repeat: bool = False #set to True for tags that can appear on multiple lines, like ion + write_tagname: bool = True #set to False to not print the tagname, like for subtags of elec-cutoff + write_value: bool = True #set to False to not print any value, like for dump-interval + optional: bool = True #set to False if tag (usually a subtag of a TagContainer) must be set for the JDFTXInfile to be valid + #the lattice, ion, and ion-species are the main tags that are not optional + defer_until_struc: bool = False + _is_tag_container: bool = False + allow_list_representation: bool = False #if True, allow this tag to exist as a list or list of lists + + @abstractmethod + def validate_value_type(self, value) -> bool: + pass + + def _validate_value_type(self, type_check, tag, value, try_auto_type_fix: bool = False) -> bool: + if self.can_repeat: + self._validate_repeat(tag, value) + is_valid = all([isinstance(x, type_check) for x in value]) + else: + is_valid = isinstance(value, type_check) + + if not is_valid and try_auto_type_fix: + try: + #print('================= converting', tag) + #print(self) + if self.can_repeat: + value = [self.read(tag, str(x)) for x in value] + else: + value = self.read(tag, str(value)) + #print(' done!', value) + _, is_valid, _ = self._validate_value_type(type_check, tag, value) + #print(' now valid', is_valid) + except: + warnings.warn(f'Could not fix the typing for {tag} {value}!') + return tag, is_valid, value + + def _validate_repeat(self, tag, value): + if not isinstance(value, list): + raise ValueError(f'The {tag} tag can repeat but is not a list: {value}') + + @abstractmethod + def read(self, value_str: str): + pass + + @abstractmethod + def write(self) -> str: + pass + + def _write(self, tag: str, value: Any, multiline_override: bool = False) -> str: + tag_str = '' + if self.write_tagname: + tag_str += f'{tag} ' + if self.multiline_tag or multiline_override: + tag_str += '\\\n' + if self.write_value: + tag_str += f'{value} ' + + #recursive call to write? + return tag_str + + def _get_token_len(self) -> int: + return int(self.write_tagname) + int(self.write_value) + + +''' +TODO: +fix dump-name and density-of-states tags + +check that all ions either have or lack velocities +add validation of which tags require/forbid presence of other tags according to JDFTx docs? + +choose how DeferredTags inherit from TagContainer?? same functionality once process the values "for real" + +#possible TODO: add defaults like JDFTx does + +MISC TODO: + note which tags I've enforced a mandatory formatting, + 1. dump-name allows only 1 format + 2. debug requires 1 entry per line + 3. dump requires 1 entry per line + +''' + +@dataclass(kw_only = True) +class BoolTag(AbstractTag): + _TF_options = {'read': {'yes': True, 'no': False}, + 'write': {True: 'yes', False: 'no'}} + + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: + return self._validate_value_type(bool, tag, value, try_auto_type_fix = try_auto_type_fix) + + def read(self, tag: str, value: str) -> bool: + if len(value.split()) > 1: + raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + try: + if not self.write_value: + #accounts for exceptions where only the tagname is used, e.g. dump-only or dump-fermi-density (sometimes) tags + if not value: #then the string '' was passed in because no value was provided but the tag was present + value = 'yes' + else: + raise ValueError(f'The value \'{value}\' was provided to {tag}, it is not acting like a boolean') + return self._TF_options['read'][value] + except: + raise ValueError(f'Could not set \'{value}\' as True/False for {tag}!') + + def write(self, tag: str, value) -> str: + value = self._TF_options['write'][value] + return self._write(tag, value) + + def get_token_len(self) -> int: + return self._get_token_len() + +@dataclass(kw_only = True) +class StrTag(AbstractTag): + options: list = None + + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: + return self._validate_value_type(str, tag, value, try_auto_type_fix = try_auto_type_fix) + + def read(self, tag: str, value: str) -> str: + if len(value.split()) > 1: + raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + try: + value = str(value) + except: + raise ValueError(f'Could not set \'{value}\' to a str for {tag}!') + + if self.options is None: + return value + else: + if value in self.options: + return value + else: + raise ValueError(f'The \'{value}\' string must be one of {self.options} for {tag}') + + def write(self, tag: str, value) -> str: + return self._write(tag, value) + + def get_token_len(self) -> int: + return self._get_token_len() + +@dataclass(kw_only = True) +class IntTag(AbstractTag): + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: + return self._validate_value_type(int, tag, value, try_auto_type_fix = try_auto_type_fix) + + def read(self, tag: str, value: str) -> int: + if len(value.split()) > 1: + raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + try: + return int(float(value)) + except: + raise ValueError(f'Could not set \'{value}\' to a int for {tag}!') + + def write(self, tag: str, value) -> str: + return self._write(tag, value) + + def get_token_len(self) -> int: + return self._get_token_len() + +@dataclass(kw_only = True) +class FloatTag(AbstractTag): + prec: int = None + + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: + return self._validate_value_type(float, tag, value, try_auto_type_fix = try_auto_type_fix) + + def read(self, tag: str, value: str) -> float: + if len(value.split()) > 1: + raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + try: + return float(value) #can accept np.nan + except: + raise ValueError(f'Could not set \'{value}\' to a float for {tag}!') + + def write(self, tag: str, value) -> str: + #pre-convert to string: self.prec+3 is minimum room for: - sign, 1 integer left of decimal, decimal, and precision + #larger numbers auto add places to left of decimal + if self.prec is not None: + value = f'{value:{self.prec+3}.{self.prec}f}' + return self._write(tag, value) + + def get_token_len(self) -> int: + return self._get_token_len() + +@dataclass(kw_only = True) +class TagContainer(AbstractTag): + _is_tag_container: bool = True #used to ensure only TagContainers are converted between list and dict representations + subtags: dict = None + linebreak_Nth_entry: int = None #handles special formatting for matrix tags, e.g. lattice tag + + def _validate_single_entry(self, value, try_auto_type_fix: bool = False): + if not isinstance(value, dict): + raise ValueError(f'This tag should be a dict: {value}') + + tags_checked = [] + types_checks = [] + updated_value = deepcopy(value) + #print('--------', value) + for subtag, subtag_value in value.items(): + subtag_object = self.subtags[subtag] + #print(' subtag', subtag, subtag_value, subtag_object) + tags, checks, subtag_value = subtag_object.validate_value_type(subtag, subtag_value, try_auto_type_fix = try_auto_type_fix) + #print(' results', tags, checks, subtag_value) + if try_auto_type_fix: + updated_value[subtag] = subtag_value + #print(' updated subtag_value', subtag_value) + if isinstance(checks, list): + tags_checked.extend(tags) + types_checks.extend(checks) + else: + tags_checked.append(tags) + types_checks.append(checks) + #print('-----------> type_checks', types_checks) + return tags_checked, types_checks, updated_value + + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: + #print('validating', tag, value) + value = self.get_dict_representation(tag, value) + if self.can_repeat: + self._validate_repeat(tag, value) + results = [self._validate_single_entry(x, try_auto_type_fix = try_auto_type_fix) for x in value] + return [list(x) for x in list(zip(*results))] + else: + return self._validate_single_entry(value, try_auto_type_fix = try_auto_type_fix) + + def read(self, tag: str, value: str) -> dict: + value = value.split() + if tag == 'ion': + special_constraints = [x in ['HyperPlane', 'Linear', 'None', 'Planar'] for x in value] + if any(special_constraints): + value = value[:special_constraints.index(True)] + warnings.warn('Found special constraints reading an \'ion\' tag, these were dropped; reading them has not been implemented!') + + tempdict = {} #temporarily store read tags out of order they are processed + + for subtag, subtag_type in self.subtags.items(): + #every subtag with write_tagname=True in a TagContainer has a fixed length and can be immediately read in this loop if it is present + if subtag in value: #this subtag is present in the value string + idx_start = value.index(subtag) + idx_end = idx_start + subtag_type.get_token_len() + subtag_value = ' '.join(value[(idx_start+1):idx_end]) #add 1 so the subtag value string excludes the subtagname + tempdict[subtag] = subtag_type.read(subtag, subtag_value) + del value[idx_start:idx_end] + + for subtag, subtag_type in self.subtags.items(): + #now try to populate remaining subtags that do not use a keyword in order of appearance + #since all subtags in JDFTx that are TagContainers use a keyword to start their field, we know that + # any subtags processed here are only populated with a single token + if len(value) == 0: + break + if subtag in tempdict or subtag_type.write_tagname: #this tag has already been read or requires a tagname keyword to be present + continue + #note that this next line breaks if the JDFTx dump-name formatting is allowing + #dump-name would have nested repeating TagContainers, which each need 2 values + #you could check for which nonoptional args the TagContainers need and provide those but that's not general + #you really need to be passing the entire value string for parsing, but that changes the return args + tempdict[subtag] = subtag_type.read(subtag, value[0]) + del value[0] + + #reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read + subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} + for subtag, subtag_type in self.subtags.items(): + if not subtag_type.optional and not subtag in subdict: + raise ValueError(f'The {subtag} tag is not optional but was not populated during the read!') + if len(value) > 0: + raise ValueError(f'Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}') + return subdict + + def write(self, tag: str, value): + if not isinstance(value, dict): + raise ValueError(f'value = {value}\nThe value to the {tag} write method must be a dict since it is a TagContainer!') + + final_value = '' + indent = ' ' + count = 0 + for subtag, subvalue in value.items(): + count += 1 + + if self.subtags[subtag].can_repeat and isinstance(subvalue, list): + #if a subtag.can_repeat, it is assumed that subvalue is a list + # the 2nd condition ensures this + #if it is not a list, then the tag will still be printed by the else + # this could be relevant if someone manually sets the tag the can repeat's value to a non-list + print_str = [self.subtags[subtag].write(subtag, entry) for entry in subvalue] + print_str = ' '.join(print_str) + else: + print_str = self.subtags[subtag].write(subtag, subvalue) + + if self.multiline_tag: + final_value += f'{indent}{print_str}\\\n' + elif self.linebreak_Nth_entry is not None: + #handles special formatting with extra linebreak, e.g. for lattice tag + i_column = count % self.linebreak_Nth_entry + if i_column == 1: + final_value += f'{indent}{print_str}' + elif i_column == 0: + final_value += f'{print_str}\\\n' + else: + final_value += f'{print_str}' + else: + final_value += f'{print_str}' + if self.multiline_tag or self.linebreak_Nth_entry is not None: #handles special formatting for lattice tag + final_value = final_value[:-2] #exclude final \\n from final print call + + return self._write(tag, final_value, self.linebreak_Nth_entry is not None) + + def get_token_len(self) -> int: + min_token_len = int(self.write_tagname) #length of value subtags added next + for subtag, subtag_type in self.subtags.items(): + subtag_token_len = subtag_type.get_token_len() #recursive for nested TagContainers + if not subtag_type.optional: #TagContainers could be longer with optional subtags included + min_token_len += subtag_token_len + return min_token_len + + def check_representation(self, tag, value): + if not self.allow_list_representation: + return 'dict' + value_list = self.get_list_representation(tag, value) + value_dict = self.get_dict_representation(tag, value) + if value == value_list: + return 'list' + elif value == value_dict: + return 'dict' + else: + raise ValueError('Could not determine TagContainer representation, something is wrong') + + def _make_list(self, value): + value_list = [] + for subtag, subtag_value in value.items(): + subtag_type = self.subtags[subtag] + if subtag_type.allow_list_representation: + #this block deals with making list representations of any nested TagContainers + if not isinstance(value[subtag], dict): + raise ValueError(f'The subtag {subtag} is not a dict: \'{value[subtag]}\', so could not be converted') + subtag_value = subtag_type.get_list_representation(subtag, value[subtag]) #recursive list generation + + if subtag_type.write_tagname: #needed to write 'v' subtag in 'ion' tag + value_list.append(subtag) + value_list.extend(subtag_value) + elif not subtag_type.allow_list_representation and isinstance(value[subtag], dict): + #this triggers if someone sets this tag using mixed dict/list representations + warnings.warn(f'The {subtag} subtag does not allow list representation with a value {value[subtag]}.\n \ + I added the dict to the list. Is this correct? You will not be able to convert back!') + value_list.append(value[subtag]) + else: + #the subtag is simply of form {'subtag': subtag_value} and now adds concrete values to the list + value_list.append(value[subtag]) + + #return list of lists for tags in matrix format, e.g. lattice tag + if (Ncol := self.linebreak_Nth_entry) is not None: + Nrow = int(len(value_list) / Ncol) + value_list = [[value_list[row * Ncol + col] for col in range(Ncol)] for row in range(Nrow)] + return value_list + + def get_list_representation(self, tag: str, value: dict) -> list: + #convert dict representation into list representation by writing (nested) dicts into list or list of lists + #there are 4 types of TagContainers in the list representation: + #can_repeat: list of bool/str/int/float (ion-species) + #can_repeat: list of lists (ion) + #cannot repeat: list of bool/str/int/float (elec-cutoff) + #cannot repeat: list of lists (lattice) + if self.can_repeat: + if all([isinstance(entry, list) for entry in value]): + return value #no conversion needed + if any([not isinstance(entry, dict) for entry in value]): + raise ValueError(f'The {tag} tag set to {value} must be a list of dict') + tag_as_list = [self._make_list(entry) for entry in value] + else: + tag_as_list = self._make_list(value) + return tag_as_list + + @staticmethod + def _check_for_mixed_nesting(tag, value): + if any([isinstance(x, dict) or isinstance(x, list) for x in value]): + raise ValueError(f'{tag} with {value} cannot have nested lists/dicts mixed with bool/str/int/floats!') + + def _make_dict(self, tag, value): + value = flatten_list(tag, value) + self._check_for_mixed_nesting(tag, value) + return ' '.join([str(x) for x in value]) + + def get_dict_representation(self, tag: str, value: list) -> dict: + #convert list or list of lists representation into string the TagContainer can process back into (nested) dict + if self.can_repeat: #repeated tags must be in same format + if len(set([len(x) for x in value])) > 1: + raise ValueError(f'The values for {tag} {value} provided in a list of lists have different lengths') + value = value.tolist() if isinstance(value, np.ndarray) else value + + #there are 4 types of TagContainers in the list representation: + #can_repeat: list of bool/str/int/float (ion-species) + #can_repeat: list of lists (ion) + #cannot repeat: list of bool/str/int/float (elec-cutoff) + #cannot repeat: list of lists (lattice) + + #the .read() method automatically handles regenerating any nesting because is just like reading a file + if self.can_repeat: + if all([isinstance(entry, dict) for entry in value]): + return value #no conversion needed + string_value = [self._make_dict(tag, entry) for entry in value] + return [self.read(tag, entry) for entry in string_value] + else: + if isinstance(value, dict): + return value #no conversion needed + string_value = self._make_dict(tag, value) + return self.read(tag, string_value) + + +@dataclass(kw_only = True) +class StructureDeferredTagContainer(TagContainer): + ''' + This tag class accommodates tags that can have complicated values that depend on + the number and species of atoms present. The species labels do not necessarily have + to be elements, but just match the species given in the ion/ion-species tag(s). We + will use the set of labels provided by the ion tag(s) because that is a well-defined + token, while it may not be explicitly defined in ion-species. + + Relevant tags: add-U, initial-magnetic-moments, initial-oxidation-states, set-atomic-radius, setVDW + ''' + defer_until_struc: bool = True + + def read(self, tag: str, value: str, structure = None): + raise NotImplementedError() + + '''This method is similar to StrTag.read(), but with less validation because usually will + get a string like 'Fe 2.0 2.5 Ni 1.0 1.1' as the value to process later + + If this method is called separately from the JDFTXInfile processing methods, a Pymatgen + structure may be provided directly + ''' + try: + value = str(value) + except: + raise ValueError(f'Could not set \'{value}\' to a str for {tag}!') + + if structure is not None: + value = self.read_with_structure(tag, value, structure) + return value + + def read_with_structure(self, tag: str, value: str, structure): + raise NotImplementedError() + + '''Fully process the value string using data from the Pymatgen structure''' + return self._TC_read(tag, value, structure) + +@dataclass(kw_only = True) +class MultiformatTag(AbstractTag): + ''' + This tag class should be used for tags that could have different types of input values given to them + or tags where different subtag options directly impact how many expected arguments are provided + e.g. the coulomb-truncation or van-der-waals tags + + This class should not be used for tags with simply some combination of mandatory and optional args + because the TagContainer class can handle those cases by itself + ''' + format_options: list = None + + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: + format_index, value = self._determine_format_option(tag, value, try_auto_type_fix = try_auto_type_fix) + is_valid = format_index is not None + return tag, is_valid, value + + def read(self, tag: str, value: str): + problem_log = [] + for i, trial_format in enumerate(self.format_options): + try: + return trial_format.read(tag, value) + except Exception as e: + problem_log.append(e) + errormsg = f'No valid read format for \'{tag} {value}\' tag\nAdd option to format_options or double-check the value string and retry!\n\n' + errormsg += 'Here is the log of errors for each known formatting option:\n' + errormsg += '\n'.join([f'Format {x}: {problem_log[x]}' for x in range(len(problem_log))]) + raise ValueError(errormsg) + + def _determine_format_option(self, tag, value, try_auto_type_fix: bool = False): + for i, format_option in enumerate(self.format_options): + try: + #print(i, tag, value, format_option) + _, is_tag_valid, value = format_option.validate_value_type(tag, value, try_auto_type_fix = try_auto_type_fix) + if isinstance(is_tag_valid, list): + is_tag_valid = flatten_list(tag, is_tag_valid) + if not all(is_tag_valid): + raise ValueError(f'{tag} option {i} is not it: validation failed') + else: + if not is_tag_valid: + raise ValueError(f'{tag} option {i} is not it: validation failed') + + #print('PASSED!', tag, value, 'option', i) + return i, value + except: + pass + #print(f'{tag} option {i} is not it') + raise ValueError(f'The format for {tag} for:\n{value}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!') + + def write(self, tag: str, value) -> str: + format_index, _ = self._determine_format_option(tag, value) + #print(f'using index of {format_index}') + return self.format_options[format_index]._write(tag, value) + + From c591fecf1f3bfdac1ab3b233fd0487154ae75fd2 Mon Sep 17 00:00:00 2001 From: Jacob Clary <35705356+jacobclary@users.noreply.github.com> Date: Fri, 26 Jul 2024 11:43:56 -0600 Subject: [PATCH 004/203] add JDFTXOutfile parser v1 --- src/atomate2/jdftx/io/JDFTXOutfile.py | 338 ++++++++++ src/atomate2/jdftx/io/data.py | 73 +++ src/atomate2/jdftx/io/example-read-out.py | 9 + src/atomate2/jdftx/io/jdftx.out | 711 ++++++++++++++++++++++ 4 files changed, 1131 insertions(+) create mode 100644 src/atomate2/jdftx/io/JDFTXOutfile.py create mode 100644 src/atomate2/jdftx/io/data.py create mode 100644 src/atomate2/jdftx/io/example-read-out.py create mode 100644 src/atomate2/jdftx/io/jdftx.out diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py new file mode 100644 index 0000000000..3ecd976d00 --- /dev/null +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -0,0 +1,338 @@ +import os +from functools import wraps +import math +import numpy as np +from dataclasses import dataclass +import scipy.constants as const +from data import atom_valence_electrons + + +HA2EV = 2.0 * const.value('Rydberg constant times hc in eV') +ANG2BOHR = 1 / (const.value('Bohr radius') * 10**10) + +class ClassPrintFormatter(): + def __str__(self) -> str: + '''generic means of printing class to command line in readable format''' + return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) + +def check_file_exists(func): + '''Check if file exists (and continue normally) or raise an exception if it does not''' + @wraps(func) + def wrapper(filename): + if not os.path.isfile(filename): + raise OSError('\'' + filename + '\' file doesn\'t exist!') + return func(filename) + return wrapper + +@check_file_exists +def read_file(file_name: str) -> list[str]: + ''' + Read file into a list of str + + Args: + filename: name of file to read + ''' + with open(file_name, 'r') as f: + text = f.readlines() + return text + +def find_key(key_input, tempfile): + #finds line where key occurs in stored input, last instance + key_input = str(key_input) + line = len(tempfile) #default to end + for i in range(0,len(tempfile)): + if key_input in tempfile[i]: + line = i + return line + +def find_first_range_key(key_input, tempfile, startline=0, endline=-1, skip_pound = False): + #finds all lines that exactly begin with key + key_input = str(key_input) + startlen = len(key_input) + L = [] + + if endline == -1: + endline = len(tempfile) + for i in range(startline,endline): + line = tempfile[i] + if skip_pound == True: + for j in range(10): #repeat to make sure no really weird formatting + line = line.lstrip() + line = line.lstrip('#') + line = line[0:startlen] + if line == key_input: + L.append(i) + if not L: + L = [len(tempfile)] + return L + +def find_all_key(key_input, tempfile, startline = 0): + #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key + #finds all lines where key occurs in in lines + L = [] #default + key_input = str(key_input) + for i in range(startline,len(tempfile)): + if key_input in tempfile[i]: + L.append(i) + return L + +@dataclass +class JDFTXOutfile(ClassPrintFormatter): + ''' + A class to read and process a JDFTx out file + + Attributes: + see JDFTx documentation for tag info and typing + ''' + + prefix: str = None + + lattice_initial: list[list[float]] = None + lattice_final: list[list[float]] = None + lattice: list[list[float]] = None + a: float = None + b: float = None + c: float = None + + fftgrid: list[int] = None + + EFermi: float = None + Egap: float = None + Emin: float = None + Emax: float = None + HOMO: float = None + LUMO: float = None + HOMO_filling: float = None + LUMO_filling: float = None + is_metal: bool = None + + broadening_type: str = None + broadening: float = None + kgrid: list = None + truncation_type: str = None + truncation_radius: float = None + pwcut: float = None + fluid: str = None + + pp_type: str = None + total_electrons: float = None + semicore_electrons: int = None + valence_electrons: float = None + total_electrons_uncharged: int = None + semicore_electrons_uncharged: int = None + valence_electrons_uncharged: int = None + Nbands: int = None + + atom_elements: list = None + atom_elements_int: list = None + atom_types: list = None + spintype: str = None + Nspin: int = None + Nat: int = None + atom_coords_initial: list[list[float]] = None + atom_coords_final: list[list[float]] = None + atom_coords: list[list[float]] = None + + needs_qshift: bool = False + has_solvation: bool = False + qshift: list[float] = None + + @classmethod + def from_file(cls, file_name: str): + ''' + Read file into class object + + Args: + file_name: file to read + ''' + instance = cls() + + text = read_file(file_name) + + line = find_key('dump-name', text) + dumpname = text[line].split()[1] + prefix = dumpname.split('.')[0] + instance.prefix = prefix + + line = find_key('spintype ', text) + spintype = text[line].split()[1] + if spintype == 'no-spin': + spintype = None + Nspin = 1 + elif spintype == 'z-spin': + Nspin = 2 + else: + raise NotImplementedError('have not considered this spin yet') + instance.spintype = spintype + instance.Nspin = Nspin + + line = find_key('elec-smearing ', text) + if line != len(text): + broadening_type = text[line].split()[1] + broadening = float(text[line].split()[2]) + else: + broadening_type = None + broadening = 0 + instance.broadening_type = broadening_type + instance.broadening = broadening * HA2EV + + line = find_key('kpoint-folding ', text) + instance.kgrid = [int(x) for x in text[line].split()[1:4]] + + maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', + 'Spherical': 'spherical', 'Isolated': 'box'} + line = find_key('coulomb-interaction', text) + if line != len(text): + truncation_type = text[line].split()[1] + truncation_type = maptypes[truncation_type] + direc = None + if len(text[line].split()) == 3: + direc = text[line].split()[2] + if truncation_type == 'slab' and direc != '001': + raise ValueError('BGW slab Coulomb truncation must be along z!') + if truncation_type == 'wire' and direc != '001': + raise ValueError('BGW wire Coulomb truncation must be periodic in z!') + + if truncation_type == 'error': + raise ValueError('BGW cannot handle this truncation!') + if truncation_type == 'spherical': + line = find_key('Initialized spherical truncation of radius', text) + instance.truncation_radius = float(text[line].split()[5]) / ANG2BOHR + instance.truncation_type = truncation_type + else: + instance.truncation_type = None + + line = find_key('elec-cutoff ', text) + instance.pwcut = float(text[line].split()[1]) * HA2EV + + line = find_all_key('Chosen fftbox size', text)[0] + fftgrid = [int(x) for x in text[line].split()[6:9]] + instance.fftgrid = fftgrid + + line = find_key('kpoint-reduce-inversion', text) + if line == len(text): + raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') + if text[line].split()[1] != 'no': + raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') + + line = find_key('Dumping \'jdft.eigStats\' ...', text) + if line == len(text): + raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') + instance.Emin = float(text[line+1].split()[1]) * HA2EV + instance.HOMO = float(text[line+2].split()[1]) * HA2EV + instance.EFermi = float(text[line+3].split()[2]) * HA2EV + instance.LUMO = float(text[line+4].split()[1]) * HA2EV + instance.Emax = float(text[line+5].split()[1]) * HA2EV + instance.Egap = float(text[line+6].split()[2]) * HA2EV + if instance.broadening_type is not None: + instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.HOMO, instance.EFermi) + instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.LUMO, instance.EFermi) + else: + instance.HOMO_filling = (2 / instance.Nspin) + instance.LUMO_filling = 0 + instance.is_metal = instance._determine_is_metal() + + line = find_first_range_key('fluid ', text) + instance.fluid = text[line[0]].split()[1] + if instance.fluid == 'None': + instance.fluid = None + + line = find_all_key('nElectrons', text) + if len(line) > 1: + idx = 4 + else: + idx = 1 #nElectrons was not printed in scf iterations then + instance.total_electrons = float(text[line[-1]].split()[idx]) + instance.Nbands = int(math.ceil(instance.total_electrons)) + + startline = find_key('Input parsed successfully', text) + endline = find_key('---------- Initializing the Grid ----------', text) + lines = find_first_range_key('ion ', text, startline = startline, endline = endline) + atom_elements = [text[x].split()[1] for x in lines] + instance.Nat = len(atom_elements) + atom_coords = [text[x].split()[2:5] for x in lines] + instance.atom_coords_initial = np.array(atom_coords, dtype = float) + atom_types = [] + for x in atom_elements: + if not x in atom_types: + atom_types.append(x) + instance.atom_elements = atom_elements + mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) + instance.atom_elements_int = [mapping_dict[x] for x in instance.atom_elements] + instance.atom_types = atom_types + line = find_key('# Ionic positions in', text) + 1 + coords = np.array([text[i].split()[2:5] for i in range(line, line + instance.Nat)], dtype = float) + instance.atom_coords_final = coords + instance.atom_coords = instance.atom_coords_final.copy() + + startline = find_key('---------- Setting up pseudopotentials ----------', text) + endline = find_first_range_key('Initialized ', text, startline = startline)[0] + lines = find_all_key('valence electrons', text) + try: + atom_total_elec = [int(float(text[x].split()[0])) for x in lines] + pp_type = 'SG15' + except: + pp_type = 'GBRV' + raise ValueError('SG15 valence electron reading failed, make sure right pseudopotentials were used!') + total_elec_dict = dict(zip(instance.atom_types, atom_total_elec)) + instance.pp_type = pp_type + + element_total_electrons = np.array([total_elec_dict[x] for x in instance.atom_elements]) + element_valence_electrons = np.array([atom_valence_electrons[x] for x in instance.atom_elements]) + element_semicore_electrons = element_total_electrons - element_valence_electrons + + instance.total_electrons_uncharged = np.sum(element_total_electrons) + instance.valence_electrons_uncharged = np.sum(element_valence_electrons) + instance.semicore_electrons_uncharged = np.sum(element_semicore_electrons) + + instance.semicore_electrons = instance.semicore_electrons_uncharged + instance.valence_electrons = instance.total_electrons - instance.semicore_electrons #accounts for if system is charged + + lines = find_all_key('R =', text) + line = lines[0] + lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR + instance.lattice_initial = lattice_initial.copy() + + templines = find_all_key('LatticeMinimize', text) + if len(templines) > 0: + line = templines[-1] + lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR + instance.lattice_final = lattice_final.copy() + instance.lattice = lattice_final.copy() + else: + instance.lattice = lattice_initial.copy() + instance.a, instance.b, instance.c = np.sum(instance.lattice**2, axis = 1)**0.5 + + instance.has_solvation = instance.check_solvation() + return instance + + def calculate_filling(broadening_type, broadening, eig, EFermi): + #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently + # remove if use this for other code outfile reading + x = (eig - EFermi) / (2.0 * broadening) + if broadening_type == 'Fermi': + filling = 0.5 * (1 - np.tanh(x)) + elif broadening_type == 'Gauss': + filling = 0.5 * (1 - math.erf(x)) + elif broadening_type == 'MP1': + filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) + elif broadening_type == 'Cold': + filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5 + else: + raise NotImplementedError('Have not added other broadening types') + + return filling + + def _determine_is_metal(self): + TOL_PARTIAL = 0.01 + if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: + return False + return True + + def check_solvation(self): + return self.fluid is not None + + def write(): + #don't need a write method since will never do that + return NotImplementedError('There is no need to write a JDFTx out file') + diff --git a/src/atomate2/jdftx/io/data.py b/src/atomate2/jdftx/io/data.py new file mode 100644 index 0000000000..e1b120416d --- /dev/null +++ b/src/atomate2/jdftx/io/data.py @@ -0,0 +1,73 @@ +atom_valence_electrons = { + "H": 1, + "He": 2, + "Li": 1, + "Be": 2, + "B": 3, + "C": 4, + "N": 5, + "O": 6, + "F": 7, + "Ne": 8, + "Na": 1, + "Mg": 2, + "Al": 3, + "Si": 4, + "P": 5, + "S": 6, + "Cl": 7, + "Ar": 8, + "K": 1, + "Ca": 2, + "Sc": 3, + "Ti": 4, + "V": 5, + "Cr": 6, + "Mn": 7, + "Fe": 8, + "Co": 9, + "Ni": 10, + "Cu": 11, + "Zn": 12, + "Ga": 3, + "Ge": 4, + "As": 5, + "Se": 6, + "Br": 7, + "Kr": 8, + "Rb": 1, + "Sr": 2, + "Y": 3, + "Zr": 4, + "Nb": 5, + "Mo": 6, + "Tc": 7, + "Ru": 8, + "Rh": 9, + "Pd": 10, + "Ag": 11, + "Cd": 12, + "In": 3, + "Sn": 4, + "Sb": 5, + "Te": 6, + "I": 7, + "Xe": 8, + "Cs": 1, + "Ba": 2, + "Hf": 4, + "Ta": 5, + "W": 6, + "Re": 7, + "Os": 8, + "Ir": 9, + "Pt": 10, + "Au": 11, + "Hg": 12, + "Tl": 3, + "Pb": 4, + "Bi": 5, + "La": 3, + "Ce": 4, + "Gd": 10 + } diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py new file mode 100644 index 0000000000..0d214d6e2e --- /dev/null +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python3 + +from JDFTXOutfile import JDFTXOutfile + + +filename = 'jdftx.out' +jout = JDFTXOutfile.from_file(filename) +print(jout) + diff --git a/src/atomate2/jdftx/io/jdftx.out b/src/atomate2/jdftx/io/jdftx.out new file mode 100644 index 0000000000..d6784a5436 --- /dev/null +++ b/src/atomate2/jdftx/io/jdftx.out @@ -0,0 +1,711 @@ + +*************** JDFTx 1.7.0 (git hash 6a6550a) *************** + +Start date and time: Sun Jan 7 22:51:08 2024 +Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in +Running on hosts (process indices): r103u13 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' +gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.73 +Run totals: 1 processes, 36 threads, 1 GPUs +Memory pool size: 12288 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check vector +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5 +davidson-band-ratio 1.1 +density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ + Complete \ + Total \ + OrthoOrbital Pt 1 s \ + OrthoOrbital Pt 1 p \ + OrthoOrbital Pt 1 d \ + OrthoOrbital Pt 2 s \ + OrthoOrbital Pt 2 p \ + OrthoOrbital Pt 2 d \ + OrthoOrbital Pt 3 s \ + OrthoOrbital Pt 3 p \ + OrthoOrbital Pt 3 d \ + OrthoOrbital Pt 4 s \ + OrthoOrbital Pt 4 p \ + OrthoOrbital Pt 4 d \ + OrthoOrbital Pt 5 s \ + OrthoOrbital Pt 5 p \ + OrthoOrbital Pt 5 d \ + OrthoOrbital Pt 6 s \ + OrthoOrbital Pt 6 p \ + OrthoOrbital Pt 6 d \ + OrthoOrbital Pt 7 s \ + OrthoOrbital Pt 7 p \ + OrthoOrbital Pt 7 d \ + OrthoOrbital Pt 8 s \ + OrthoOrbital Pt 8 p \ + OrthoOrbital Pt 8 d \ + OrthoOrbital Pt 9 s \ + OrthoOrbital Pt 9 p \ + OrthoOrbital Pt 9 d \ + OrthoOrbital Pt 10 s \ + OrthoOrbital Pt 10 p \ + OrthoOrbital Pt 10 d \ + OrthoOrbital Pt 11 s \ + OrthoOrbital Pt 11 p \ + OrthoOrbital Pt 11 d \ + OrthoOrbital Pt 12 s \ + OrthoOrbital Pt 12 p \ + OrthoOrbital Pt 12 d \ + OrthoOrbital Pt 13 s \ + OrthoOrbital Pt 13 p \ + OrthoOrbital Pt 13 d \ + OrthoOrbital Pt 14 s \ + OrthoOrbital Pt 14 p \ + OrthoOrbital Pt 14 d \ + OrthoOrbital Pt 15 s \ + OrthoOrbital Pt 15 p \ + OrthoOrbital Pt 15 d \ + OrthoOrbital Pt 16 s \ + OrthoOrbital Pt 16 p \ + OrthoOrbital Pt 16 d +dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors +dump Ionic State EigStats Ecomponents +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdft.$VAR +elec-cutoff 30 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-n-bands 174 +elec-smearing MP1 0.00367493 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 200 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 10.457499819964989 5.228749909982495 0.000000000000000 \ + 0.000000000000000 9.056460504160873 0.000000000000000 \ + 0.000000000000001 0.000000000000001 44.023042120134328 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.00367493 +pcm-variant GLSSA13 +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 +wavefunction lcao + + + +---------- Setting up symmetries ---------- + +Found 24 point-group symmetries of the bravais lattice +Found 48 space-group symmetries with basis +Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 44.023 ] +unit cell volume = 4169.33 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -1.36481e-17 -7.87973e-18 0.142725 ] +Minimum fftbox size, Smin = [ 52 52 220 ] +Chosen fftbox size, S = [ 54 54 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': + 'Pt' pseudopotential, 'PBE' functional + Generated using ONCVPSP code by D. R. Hamann + Author: Martin Schlipf and Francois Gygi Date: 150915. + 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 + Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. + 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 + 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 + 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 + 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. + Core radius for overlap checks: 2.59 bohrs. + Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. + +Initialized 1 species with 16 total atoms. + +Folded 1 k-points by 6x6x1 to 36 k-points. + +---------- Setting up k-points, bands, fillings ---------- +Reduced to 7 k-points under symmetry. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 288.000000 nBands: 174 nStates: 7 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 32731.361 , ideal nbasis = 32722.185 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 6 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 62.745 31.3725 0 ] +[ 0 54.3388 0 ] +[ 6e-15 6e-15 44.023 ] + +---------- Setting up coulomb interaction ---------- +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 88.0461 ] +unit cell volume = 8338.66 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -6.82405e-18 -3.93986e-18 0.0713625 ] +Chosen fftbox size, S = [ 54 54 448 ] +Integer grid location selected as the embedding center: + Grid: [ 27 27 112 ] + Lattice: [ 0.5 0.5 0.5 ] + Cartesian: [ 7.84312 4.52823 22.0115 ] +Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. +Initialized slab truncation along lattice direction 001 + +---------- Setting up 2D ewald sum ---------- +Optimum gaussian width for ewald sums = 5.805582 bohr. +Real space sums over 289 unit cells with max indices [ 8 8 0 ] +Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Note: number of bands (174) exceeds available atomic orbitals (160) +Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) + FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 +LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. + FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 +LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 +LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. + FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 +LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 +LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. + FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 +LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 + FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 +LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 +LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. + FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 +LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 + FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 +LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. + FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 +LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 +LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. + FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 +LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 + FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 +LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 36.37 + + +-------- Electronic minimization ----------- + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 + FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.637 +ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 + FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.634 +ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. + FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 + FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.441 +ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. + FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.617 +ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 + FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 + FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.412 +ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. + FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 + FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.403 +ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 + FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.363 +ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 + FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.542 +ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 + FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.501 +ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 + FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.712 +ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 + FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 + FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.957 +ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 + FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.767 +ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 + FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 + FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.798 +ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 + FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 + FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.743 +ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 + FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.951 +ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 + FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 + FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.89 +ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 + FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.608 +ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 + FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.875 +ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 + FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.651 +ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 + FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 + FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.742 +ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 + FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.923 +ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 + FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.74 +ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 + FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 + FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 + FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.682 +ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 + FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.534 +ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 + FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.695 +ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 + FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.509 +ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 + FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.807 +ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 + FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.595 +ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 + FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.995 +ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 + FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.75 +ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 + FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.16 +ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 + FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.827 +ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 + FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.999 +ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 + FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.777 +ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 + FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.838 +ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 + FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.684 +ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 + FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 + FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.578 +ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 + FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.747 +ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 + FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 + FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.862 +ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 + FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 + FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 + FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.751 +ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 + FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 + FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.814 +ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 + FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.949 +ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 + FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.737 +ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 + FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.842 +ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 + FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.647 +ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 + FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.817 +ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 + FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.596 +ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 + FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.915 +ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 + FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.656 +ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 + FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.909e-03 + +# Ionic positions in lattice coordinates: +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 + +# Forces in Lattice coordinates: +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 +force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 +force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 + +# Energy components: + Eewald = -16901.4696647211094387 + EH = -15284.4385436602351547 + Eloc = 29663.3545152997867262 + Enl = 174.1667582919756114 + Epulay = 0.0000125227478554 + Exc = -185.5577583222759870 + KE = 593.1822417205943339 +------------------------------------- + Etot = -1940.7624388685162558 + TS = -0.0001776512106456 +------------------------------------- + F = -1940.7622612173056496 + + +Dumping 'jdft.fillings' ... done +Dumping 'jdft.wfns' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.Ecomponents' ... done +IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 + + +Dumping 'jdft.ionpos' ... done +Dumping 'jdft.lattice' ... done +Dumping 'jdft.n' ... done +Dumping 'jdft.tau' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.bandProjections' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.sym' ... done +Dumping 'jdft.kPts' ... done +Dumping 'jdft.kMap' ... done +Dumping 'jdft.Gvectors' ... done +Dumping 'jdft.dos' ... done. +End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) +Done! + +PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total +PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total +PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total +PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total +PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total +PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total +PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total +PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total +PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total +PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total +PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total +PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total +PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total +PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total +PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total +PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total +PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total + +MEMUSAGE: ColumnBundle 2.625438 GB +MEMUSAGE: complexScalarField 0.019466 GB +MEMUSAGE: complexScalarFieldTilde 0.009733 GB +MEMUSAGE: IndexArrays 0.016381 GB +MEMUSAGE: matrix 0.044498 GB +MEMUSAGE: misc 0.046739 GB +MEMUSAGE: RealKernel 0.002455 GB +MEMUSAGE: ScalarField 0.048666 GB +MEMUSAGE: ScalarFieldTilde 0.053924 GB +MEMUSAGE: Total 2.761955 GB \ No newline at end of file From 86226f765765ef06ae6700879fde06cef1f02e25 Mon Sep 17 00:00:00 2001 From: Jacob Clary <35705356+jacobclary@users.noreply.github.com> Date: Sat, 3 Aug 2024 11:10:50 -0400 Subject: [PATCH 005/203] add example jdftx input files --- src/atomate2/jdftx/io/JDFTXOutfile.py | 4 +--- src/atomate2/jdftx/io/input-simple1.in | 29 ++++++++++++++++++++++++++ src/atomate2/jdftx/io/input-simple2.in | 13 ++++++++++++ 3 files changed, 43 insertions(+), 3 deletions(-) create mode 100644 src/atomate2/jdftx/io/input-simple1.in create mode 100644 src/atomate2/jdftx/io/input-simple2.in diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 3ecd976d00..656b263518 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -133,9 +133,7 @@ class JDFTXOutfile(ClassPrintFormatter): atom_coords_final: list[list[float]] = None atom_coords: list[list[float]] = None - needs_qshift: bool = False has_solvation: bool = False - qshift: list[float] = None @classmethod def from_file(cls, file_name: str): @@ -194,7 +192,7 @@ def from_file(cls, file_name: str): raise ValueError('BGW wire Coulomb truncation must be periodic in z!') if truncation_type == 'error': - raise ValueError('BGW cannot handle this truncation!') + raise ValueError('Problem with this truncation!') if truncation_type == 'spherical': line = find_key('Initialized spherical truncation of radius', text) instance.truncation_radius = float(text[line].split()[5]) / ANG2BOHR diff --git a/src/atomate2/jdftx/io/input-simple1.in b/src/atomate2/jdftx/io/input-simple1.in new file mode 100644 index 0000000000..218ee372c8 --- /dev/null +++ b/src/atomate2/jdftx/io/input-simple1.in @@ -0,0 +1,29 @@ + +elec-cutoff 30 100 +#fix-electron-density jdft.$VAR +include input-simple2.in +#van-der-waals D3 + +#lcao-params 10 +spintype no-spin + +elec-n-bands 34 +converge-empty-states yes + +#elec-ex-corr gga-PBE + +dump-only +dump End State +dump End eigenvals + +lattice \ + 10 0.5 0 \ + 0 11 0 \ + 0 1 12 + +ion C 0.5 0.5 0.6 v 0.1 0.2 0.3 0 +ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 +ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 +ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 +ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 + diff --git a/src/atomate2/jdftx/io/input-simple2.in b/src/atomate2/jdftx/io/input-simple2.in new file mode 100644 index 0000000000..04bf8fc457 --- /dev/null +++ b/src/atomate2/jdftx/io/input-simple2.in @@ -0,0 +1,13 @@ + +electronic-scf nIterations 100 verbose yes + +symmetry-matrix \ +1 0 0 \ +0 1 0 \ +0 0 1 \ +0 0 0 +symmetry-matrix \ +1 0 0 \ +0 -1 0 \ +0 1 -1 \ +0.5 0.5 0.5 From a39a4ea8acfdc3c9731d92e9f680da9405a94239 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Mon, 5 Aug 2024 19:47:44 -0600 Subject: [PATCH 006/203] JdftxInputGenerator works from added BaseJdftxSet.yaml --- .../jdftx/emmet/core/jdftx/calculation.py | 2 +- src/atomate2/jdftx/emmet/core/jdftx/task.py | 236 +++++++++ src/atomate2/jdftx/emmet/jdftx_tasks.py | 7 +- src/atomate2/jdftx/io/CO.in | 48 ++ src/atomate2/jdftx/io/JDFTXInfile.py | 6 +- .../jdftx/io/JDFTXInfile_master_format.py | 2 +- src/atomate2/jdftx/io/__init__.py | 0 src/atomate2/jdftx/io/example-read.py | 10 +- src/atomate2/jdftx/io/inputs.py | 6 +- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 76 +++ src/atomate2/jdftx/sets/base.py | 489 ++---------------- src/atomate2/jdftx/sets/inputs.in | 2 + src/atomate2/jdftx/sets/set_load_testing.py | 38 ++ 13 files changed, 456 insertions(+), 466 deletions(-) create mode 100644 src/atomate2/jdftx/emmet/core/jdftx/task.py create mode 100644 src/atomate2/jdftx/io/CO.in create mode 100644 src/atomate2/jdftx/io/__init__.py create mode 100644 src/atomate2/jdftx/sets/BaseJdftxSet.yaml create mode 100644 src/atomate2/jdftx/sets/inputs.in create mode 100644 src/atomate2/jdftx/sets/set_load_testing.py diff --git a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py index b284ad0ba2..5d77387f77 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py +++ b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py @@ -1,4 +1,4 @@ -"""Core definitions of a QChem calculation document.""" +"""Core definitions of a JDFTx calculation document.""" # mypy: ignore-errors diff --git a/src/atomate2/jdftx/emmet/core/jdftx/task.py b/src/atomate2/jdftx/emmet/core/jdftx/task.py new file mode 100644 index 0000000000..46567ac64f --- /dev/null +++ b/src/atomate2/jdftx/emmet/core/jdftx/task.py @@ -0,0 +1,236 @@ +# mypy: ignore-errors + +""" Core definition of a Q-Chem Task Document """ +from typing import Any, Dict, List, Optional, Callable + +from pydantic import BaseModel, Field +from pymatgen.core.structure import Molecule + +from emmet.core.structure import MoleculeMetadata +from emmet.core.task import BaseTaskDocument +from emmet.core.utils import ValueEnum +from emmet.core.qchem.calc_types import ( + LevelOfTheory, + CalcType, + TaskType, + calc_type, + level_of_theory, + task_type, + solvent, + lot_solvent_string, +) + + +__author__ = "Evan Spotte-Smith " + + +class JDFTxStatus(ValueEnum): + """ + JDFTx Calculation State + """ + + SUCCESS = "successful" + FAILED = "unsuccessful" + + +class OutputSummary(BaseModel): + """ + Summary of an output for a Q-Chem calculation + """ + + initial_molecule: Optional[Molecule] = Field( + None, description="Input Molecule object" + ) + optimized_molecule: Optional[Molecule] = Field( + None, description="Optimized Molecule object" + ) + + final_energy: Optional[float] = Field( + None, description="Final electronic energy for the calculation (units: Hartree)" + ) + enthalpy: Optional[float] = Field( + None, description="Total enthalpy of the molecule (units: kcal/mol)" + ) + entropy: Optional[float] = Field( + None, description="Total entropy of the molecule (units: cal/mol-K" + ) + + mulliken: Optional[List[Any]] = Field( + None, description="Mulliken atomic partial charges and partial spins" + ) + resp: Optional[List[float]] = Field( + None, + description="Restrained Electrostatic Potential (RESP) atomic partial charges", + ) + nbo: Optional[Dict[str, Any]] = Field( + None, description="Natural Bonding Orbital (NBO) output" + ) + + frequencies: Optional[List[float]] = Field( + None, description="Vibrational frequencies of the molecule (units: cm^-1)" + ) + + def as_dict(self) -> Dict[str, Any]: + return { + "@module": self.__class__.__module__, + "@class": self.__class__.__name__, + "initial_molecule": self.initial_molecule, + "optimized_molecule": self.optimized_molecule, + "final_energy": self.final_energy, + "enthalpy": self.enthalpy, + "entropy": self.entropy, + "mulliken": self.mulliken, + "resp": self.resp, + "nbo": self.nbo, + "frequencies": self.frequencies, + } + + +class TaskDocument(BaseTaskDocument, MoleculeMetadata): + """ + Definition of a Q-Chem task document + """ + + calc_code: str = "Q-Chem" + completed: bool = True + + is_valid: bool = Field( + True, description="Whether this task document passed validation or not" + ) + state: Optional[QChemStatus] = Field(None, description="State of this calculation") + + cputime: Optional[float] = Field(None, description="The system CPU time in seconds") + walltime: Optional[float] = Field( + None, description="The real elapsed time in seconds" + ) + + calcs_reversed: List[Dict] = Field( + [], description="The 'raw' calculation docs used to assembled this task" + ) + + orig: Dict[str, Any] = Field( + {}, description="Summary of the original Q-Chem inputs" + ) + output: OutputSummary = Field(OutputSummary()) + + critic2: Optional[Dict[str, Any]] = Field( + None, description="Output from Critic2 critical point analysis code" + ) + custom_smd: Optional[str] = Field( + None, description="Parameter string for SMD implicit solvent model" + ) + + special_run_type: Optional[str] = Field( + None, description="Special workflow name (if applicable)" + ) + + smiles: Optional[str] = Field( + None, + description="Simplified molecular-input line-entry system (SMILES) string for the molecule involved " + "in this calculation.", + ) + + species_hash: Optional[str] = Field( + None, + description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph " + "node attribute.", + ) + coord_hash: Optional[str] = Field( + None, + description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph " + "node attribute.", + ) + + # TODO - type of `tags` field seems to differ among task databases + # sometimes List, sometimes Dict + # left as Any here to ensure tags don't cause validation to fail. + tags: Optional[Any] = Field(None, description="Metadata tags") + + warnings: Optional[Dict[str, bool]] = Field( + None, description="Any warnings related to this task document" + ) + + @property + def level_of_theory(self) -> LevelOfTheory: + return level_of_theory(self.orig) + + @property + def solvent(self) -> str: + return solvent(self.orig, custom_smd=self.custom_smd) + + @property + def lot_solvent(self) -> str: + return lot_solvent_string(self.orig, custom_smd=self.custom_smd) + + @property + def task_type(self) -> TaskType: + return task_type(self.orig, special_run_type=self.special_run_type) + + @property + def calc_type(self) -> CalcType: + return calc_type(self.special_run_type, self.orig) + + @property + def entry(self) -> Dict[str, Any]: + if self.output.optimized_molecule is not None: + mol = self.output.optimized_molecule + else: + mol = self.output.initial_molecule + + if self.charge is None: + charge = int(mol.charge) + else: + charge = int(self.charge) + + if self.spin_multiplicity is None: + spin = mol.spin_multiplicity + else: + spin = self.spin_multiplicity + + entry_dict = { + "entry_id": self.task_id, + "task_id": self.task_id, + "charge": charge, + "spin_multiplicity": spin, + "level_of_theory": self.level_of_theory, + "solvent": self.solvent, + "lot_solvent": self.lot_solvent, + "custom_smd": self.custom_smd, + "task_type": self.task_type, + "calc_type": self.calc_type, + "molecule": mol, + "composition": mol.composition, + "formula": mol.composition.alphabetical_formula, + "energy": self.output.final_energy, + "output": self.output.as_dict(), + "critic2": self.critic2, + "orig": self.orig, + "tags": self.tags, + "last_updated": self.last_updated, + "species_hash": self.species_hash, + "coord_hash": self.coord_hash, + } + + return entry_dict + + +def filter_task_type( + entries: List[Dict[str, Any]], + task_type: TaskType, + sort_by: Optional[Callable] = None, +) -> List[Dict[str, Any]]: + """ + Filter (and sort) TaskDocument entries based on task type + + :param entries: List of TaskDocument entry dicts + :param TaskType: TaskType to accept + :param sort_by: Function used to sort (default None) + :return: Filtered (sorted) list of entries + """ + + filtered = [f for f in entries if f["task_type"] == task_type] + + if sort_by is not None: + return sorted(filtered, key=sort_by) + else: + return filtered \ No newline at end of file diff --git a/src/atomate2/jdftx/emmet/jdftx_tasks.py b/src/atomate2/jdftx/emmet/jdftx_tasks.py index 94747170fa..9fe54207d5 100644 --- a/src/atomate2/jdftx/emmet/jdftx_tasks.py +++ b/src/atomate2/jdftx/emmet/jdftx_tasks.py @@ -1,14 +1,13 @@ # mypy: ignore-errors -""" Core definition of a Q-Chem Task Document """ +""" Core definition of a JDFTx Task Document """ from typing import Any, Dict, List, Optional import logging import re from collections import OrderedDict from pydantic import BaseModel, Field from custodian.qchem.jobs import QCJob -from pymatgen.core.structure import Molecule -from pymatgen.io.qchem.inputs import QCInput +from atomate2.jdftx.io.inputs import JdftxInput from monty.serialization import loadfn from typing import Type, TypeVar, Union from emmet.core.structure import MoleculeMetadata @@ -20,7 +19,7 @@ ) from emmet.core.qchem.calculation import Calculation, CalculationInput -from emmet.core.qchem.task import QChemStatus +from atomate2.jdftx.emmet.core.jdftx.task import JDFTxStatus __author__ = ( diff --git a/src/atomate2/jdftx/io/CO.in b/src/atomate2/jdftx/io/CO.in new file mode 100644 index 0000000000..fde309e5af --- /dev/null +++ b/src/atomate2/jdftx/io/CO.in @@ -0,0 +1,48 @@ +#Testing JDFTx input file for CO molecule. Intended to test input parsers + +lattice \ +18.897261 0.000000 0.000000 \ +0.000000 18.897261 0.000000 \ +0.000000 0.000000 18.897261 + +dump-name $VAR +initial-state $VAR +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20 100 +elec-n-bands 15 +kpoint-folding 1 1 1 +electronic-minimize nIterations 100 energyDiffThreshold 1e-07 +elec-smearing Fermi 0.001 +spintype z-spin +core-overlap-check none +converge-empty-states yes +latt-move-scale 0 0 0 +symmetries none +fluid LinearPCM +pcm-variant CANDLE +fluid-solvent H2O +fluid-cation Na+ 0.5 +fluid-anion F- 0.5 +vibrations useConstraints no rotationSym no +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS + +coords-type Cartesian +ion O -0.235981 -0.237621 2.242580 1 +ion C -0.011521 -0.011600 0.109935 1 + +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +coulomb-interaction Periodic +dump End Forces +dump End Ecomponents diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 6ff47d1786..47d44632ad 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -19,9 +19,9 @@ from pymatgen.util.io_utils import clean_lines from pymatgen.core import Structure -from generic_tags import flatten_list -from JDFTXInfile_master_format import get_tag_object -from JDFTXInfile_master_format import MASTER_TAG_LIST, __TAG_LIST__, __WANNIER_TAGS__, __PHONON_TAGS__ +from .generic_tags import flatten_list +from .JDFTXInfile_master_format import get_tag_object +from .JDFTXInfile_master_format import MASTER_TAG_LIST, __TAG_LIST__, __WANNIER_TAGS__, __PHONON_TAGS__ if TYPE_CHECKING: from typing import Any diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index 87b48832e3..2a2bc33d13 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -1,6 +1,6 @@ from copy import deepcopy -from generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag +from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag #simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags diff --git a/src/atomate2/jdftx/io/__init__.py b/src/atomate2/jdftx/io/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py index d692c5359d..b7cc42473f 100644 --- a/src/atomate2/jdftx/io/example-read.py +++ b/src/atomate2/jdftx/io/example-read.py @@ -2,15 +2,17 @@ import sys import numpy as np +import pathlib -from JDFTXInfile import JDFTXInfile +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile #read file example -filename = 'input-simple1.in' +p = pathlib.Path(__file__) +filename = p.parents[0] / pathlib.Path("input-simple1.in") jin1 = JDFTXInfile.from_file(filename) print(jin1) -jin1.write_file('test-write.in') +# jin1.write_file('test-write.in') print('===============================================================') @@ -42,7 +44,7 @@ 'elec-n-bands': 20, 'elec-ex-corr': 'gga-PBE', 'dump-name': 'jdft.$VAR', - 'dump': {'freq': 'End', 'var': 'State'}, + 'dump': {'freq': 'End', 'var': 'State'}, # TODO add support for dump lists } jin2 = JDFTXInfile.from_dict(water_tagdict) print(jin2) diff --git a/src/atomate2/jdftx/io/inputs.py b/src/atomate2/jdftx/io/inputs.py index 2efcaa6e13..27448b74d1 100644 --- a/src/atomate2/jdftx/io/inputs.py +++ b/src/atomate2/jdftx/io/inputs.py @@ -10,7 +10,8 @@ from pymatgen.core import Molecule, Structure from pymatgen.io.core import InputFile -from .utils import lower_and_check_unique, read_pattern, read_table_pattern +#TODO functions are currently not implemented in utils. Remove these? +# from .utils import lower_and_check_unique, read_pattern, read_table_pattern if TYPE_CHECKING: from pathlib import Path @@ -56,9 +57,10 @@ def __init__( svp: dict | None = None, pcm_nonels: dict | None = None, ): + #TODO update docustring for JDFTx """ Args: - molecule (pymatgen Molecule object, list of Molecule objects, or "read"): + structure (pymatgen Structure object or "read"): Input molecule(s). molecule can be set as a pymatgen Molecule object, a list of such Molecule objects, or as the string "read". "read" can be used in multi_job QChem input files where the molecule is read in from the previous calculation. diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml new file mode 100644 index 0000000000..4a3a50c080 --- /dev/null +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -0,0 +1,76 @@ +# Default JDFTx settings for atomate2 calculations. +### Functional ### +elec-ex-corr: gga +van-der-waals: D3 + +### Electronic Parameters ### +elec-cutoff: + Ecut: 20 + EcutRho: 100 +electronic-minimize: + nIterations: 100 + energyDiffThreshold: 1.0e-07 +elec-smearing: + smearingType: Fermi + smearingWidth: 0.001 +elec-initial-magnetization: + M: 0 + constrain: False +spintype: z-spin +core-overlap-check: none +converge-empty-states: True +band-projection-params: + ortho: True + norm: False + +### Lattice / Unit Cell ### +latt-move-scale: + s0: 0 + s1: 0 + s2: 0 +lattice-minimize: + nIterations: 00 +symmetries: none +#coulomb-interaction: slab 001 +#coords-type Lattice + +### Solvation & Bias ### +# fluid: LinearPCM +# pcm-variant: CANDLE +# fluid-solvent: H2O +# fluid-cation: +# name: Na+ +# concentration: 0.5 +# fluid-anion: +# name: F- +# concentration: 0.5 + +### Pseudopotential ### +ion-species: GBRV_v1.5/$ID_pbe_v1.uspp + +### Output Files ### +dump: + - freq: End + var: Dtot + - freq: End + var: BoundCharge + - freq: End + var: State + - freq: End + var: Forces + - freq: End + var: Ecomponents + - freq: End + var: VfluidTot + - freq: End + var: ElecDensity + - freq: End + var: KEdensity + - freq: End + var: EigStats + - freq: End + var: BandEigs + - freq: End + var: bandProjections + - freq: End + var: DOS \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index cee37e6ea3..aadaa1870b 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -23,6 +23,7 @@ get_valid_magmom_struct, get_vasprun_outcar, ) +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile #TODO update this to the pymatgen module from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath @@ -34,7 +35,7 @@ from pymatgen.core import Structure -_BASE_VASP_SET = loadfn(get_mod_path("atomate2.vasp.sets") / "BaseVaspSet.yaml") +_BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") class JdftxInputSet(InputSet): @@ -54,14 +55,13 @@ def __init__( self.jdftxinput = jdftxinput - def write_input( # TODO implement conversion from inputs to in file. Should be the get_str() method - # on the JdftxInput class + def write_input( self, directory: str | Path, make_dir: bool = True, overwrite: bool = True, ) -> None: - """Write VASP input files to a directory. + """Write JDFTx input file to a directory. Parameters ---------- @@ -72,34 +72,21 @@ def write_input( # TODO implement conversion from inputs to in file. Should be t overwrite Whether to overwrite an input file if it already exists. """ + infile = "inputs.in" directory = Path(directory) if make_dir: os.makedirs(directory, exist_ok=True) - inputs = {"INCAR": self.incar, "KPOINTS": self.kpoints, "POSCAR": self.poscar} - inputs.update(self.optional_files) + if not overwrite and (directory / infile).exists(): + raise FileExistsError(f"{directory / infile} already exists.") - if isinstance(self.potcar, Potcar): - inputs["POTCAR"] = self.potcar - else: - inputs["POTCAR.spec"] = "\n".join(self.potcar) - - for key, val in inputs.items(): - if val is not None and (overwrite or not (directory / key).exists()): - with zopen(directory / key, mode="wt") as file: - if isinstance(val, Poscar): - # write POSCAR with more significant figures - file.write(val.get_str(significant_figures=16)) - else: - file.write(str(val)) - elif not overwrite and (directory / key).exists(): - raise FileExistsError(f"{directory / key} already exists.") + self.jdftxinput.write_file(filename=(directory / infile)) @staticmethod def from_directory( directory: str | Path, optional_files: dict = None - ) -> VaspInputSet: - """Load a set of VASP inputs from a directory. + ) -> JdftxInputSet: + """Load a set of JDFTx inputs from a directory. Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless optional_filenames is specified. @@ -290,10 +277,9 @@ class JdftxInputGenerator(InputGenerator): force_gamma: bool = True symprec: float = SETTINGS.SYMPREC vdw: str = None - # copy _BASE_VASP_SET to ensure each class instance has its own copy + # copy _BASE_JDFTX_SET to ensure each class instance has its own copy # otherwise in-place changes can affect other instances - config_dict: dict = field(default_factory=lambda: _BASE_VASP_SET) - inherit_incar: bool = None + config_dict: dict = field(default_factory=lambda: _BASE_JDFTX_SET) def __post_init__(self) -> None: """Post init formatting of arguments.""" @@ -354,14 +340,10 @@ def __post_init__(self) -> None: for k, v in self.user_potcar_settings.items(): self.config_dict["POTCAR"][k] = v - if self.inherit_incar is None: - self.inherit_incar = SETTINGS.VASP_INHERIT_INCAR - def get_input_set( self, structure: Structure = None, prev_dir: str | Path = None, - potcar_spec: bool = False, ) -> JdftxInputSet: """Get a JDFTx input set. @@ -374,57 +356,29 @@ def get_input_set( A structure. prev_dir A previous directory to generate the input set from. - potcar_spec - Instead of generating a Potcar object, use a list of potcar symbols. This - will be written as a "POTCAR.spec" file. This is intended to help sharing an - input set with people who might not have a license to specific Potcar files. - Given a "POTCAR.spec", the specific POTCAR file can be re-generated using - pymatgen with the "generate_potcar" function in the pymatgen CLI. Returns ------- JdftxInputSet A JDFTx input set. """ - structure, prev_incar, bandgap, ispin, vasprun, outcar = self._get_previous( - structure, prev_dir - ) - prev_incar = prev_incar if self.inherit_incar else {} - kwds = { - "structure": structure, - "prev_incar": prev_incar, - "bandgap": bandgap, - "vasprun": vasprun, - "outcar": outcar, - } - incar_updates = self.get_incar_updates(**kwds) - kpoints_updates = self.get_kpoints_updates(**kwds) - kspacing = self._kspacing(incar_updates) - kpoints = self._get_kpoints(structure, kpoints_updates, kspacing, bandgap) - incar = self._get_incar( - structure, - kpoints, - prev_incar, - incar_updates, - bandgap=bandgap, - ispin=ispin, - ) - site_properties = structure.site_properties - poscar = Poscar( + # _get_previous will load in default values and structure from specified + # directory. If prev_dir isn't specified, it'll return none + if prev_dir != None: + structure, prev_inputs = self._get_previous( + structure, prev_dir + ) + # prev_incar = prev_incar if self.inherit_incar else {} # TODO do we want an inherit_incar bool equivalent + # input_updates = self.get_incar_updates(**kwds) + # kspacing = self._kspacing(incar_updates) + # kpoints = self._get_kpoints(structure, kpoints_updates, kspacing) + jdftinputs = self._get_jdftxinputs( structure, - velocities=site_properties.get("velocities"), - predictor_corrector=site_properties.get("predictor_corrector"), - predictor_corrector_preamble=structure.properties.get( - "predictor_corrector_preamble" - ), - lattice_velocities=structure.properties.get("lattice_velocities"), + # kpoints, + # prev_incar, ) return JdftxInputSet( - inputs=inputs # TODO need to wait on Jacob's specification - # incar=incar, - # kpoints=kpoints, - # poscar=poscar, - # potcar=self._get_potcar(structure, potcar_spec=potcar_spec), + jdftxinput=jdftinputs # TODO make the inputs object above and pass it here ) def get_incar_updates( @@ -511,7 +465,7 @@ def get_nelect(self, structure: Structure) -> float: return n_electrons - (structure.charge if self.use_structure_charge else 0) - def _get_previous( + def _get_previous( # TODO adapt this for JDFTx self, structure: Structure = None, prev_dir: str | Path = None ) -> tuple: """Load previous calculation outputs and decide which structure to use.""" @@ -557,7 +511,7 @@ def _get_previous( structure = structure if structure is not None else prev_structure structure = self._get_structure(structure) - return structure, prev_incar, bandgap, ispin, vasprun, outcar + return structure, prev_inputs def _get_structure(self, structure: Structure) -> Structure: """Get the standardized structure.""" @@ -575,133 +529,22 @@ def _get_structure(self, structure: Structure) -> Structure: get_valid_magmom_struct(structure, spin_mode="auto", inplace=True) return structure - def _get_potcar(self, structure: Structure, potcar_spec: bool = False) -> Potcar: - """Get the POTCAR.""" - elements = [a[0] for a in groupby([s.specie.symbol for s in structure])] - potcar_symbols = [self.config_dict["POTCAR"].get(el, el) for el in elements] - - if potcar_spec: - return potcar_symbols - - potcar = Potcar(potcar_symbols, functional=self.potcar_functional) - - # warn if the selected POTCARs do not correspond to the chosen potcar_functional - for psingle in potcar: - if self.potcar_functional not in psingle.identify_potcar()[0]: - warnings.warn( - f"POTCAR data with symbol {psingle.symbol} is not known by pymatgen" - " to correspond with the selected potcar_functional " - f"{self.potcar_functional}. This POTCAR is known to correspond with" - f" functionals {psingle.identify_potcar(mode='data')[0]}. Please " - "verify that you are using the right POTCARs!", - BadInputSetWarning, - stacklevel=1, - ) - return potcar - - def _get_incar( + def _get_jdftxinputs( self, - structure: Structure, - kpoints: Kpoints, - previous_incar: dict = None, - incar_updates: dict = None, - bandgap: float = None, - ispin: int = None, - ) -> Incar: - """Get the INCAR.""" - previous_incar = previous_incar or {} - incar_updates = incar_updates or {} - incar_settings = dict(self.config_dict["INCAR"]) - config_magmoms = incar_settings.get("MAGMOM", {}) - auto_updates = {} - - # apply user incar settings to SETTINGS not to INCAR - _apply_incar_updates(incar_settings, self.user_incar_settings) + structure: Structure=None, + kpoints: Kpoints=None, + incar_updates: dict=None, # ignore this for now + ) -> JDFTXInfile: + """Get the JDFTx input file object""" + default_inputs = dict(self.config_dict) # generate incar - incar = Incar() - for key, val in incar_settings.items(): - if key == "MAGMOM": - incar[key] = get_magmoms( - structure, - magmoms=self.user_incar_settings.get("MAGMOM", {}), - config_magmoms=config_magmoms, - ) - elif key in ("LDAUU", "LDAUJ", "LDAUL") and incar_settings.get( - "LDAU", False - ): - incar[key] = _get_u_param(key, val, structure) - elif key.startswith("EDIFF") and key != "EDIFFG": - incar["EDIFF"] = _get_ediff(key, val, structure, incar_settings) - else: - incar[key] = val - _set_u_params(incar, incar_settings, structure) - - # apply previous incar settings, be careful not to override user_incar_settings - # also skip LDAU/MAGMOM as structure may have changed. - skip = list(self.user_incar_settings) - skip += ["MAGMOM", "NUPDOWN", "LDAUU", "LDAUL", "LDAUJ", "LMAXMIX"] - _apply_incar_updates(incar, previous_incar, skip=skip) - - if self.constrain_total_magmom: - nupdown = sum(mag if abs(mag) > 0.6 else 0 for mag in incar["MAGMOM"]) - if abs(nupdown - round(nupdown)) > 1e-5: - warnings.warn( - "constrain_total_magmom was set to True, but the sum of MAGMOM " - "values is not an integer. NUPDOWN is meant to set the spin " - "multiplet and should typically be an integer. You are likely " - "better off changing the values of MAGMOM or simply setting " - "NUPDOWN directly in your INCAR settings.", - UserWarning, - stacklevel=1, - ) - auto_updates["NUPDOWN"] = nupdown - - if self.use_structure_charge: - auto_updates["NELECT"] = self.get_nelect(structure) - - # handle auto ISPIN - if ispin is not None and "ISPIN" not in self.user_incar_settings: - auto_updates["ISPIN"] = ispin - - if self.auto_ismear: - bandgap_tol = getattr(self, "bandgap_tol", SETTINGS.BANDGAP_TOL) - if bandgap is None: - # don't know if we are a metal or insulator so set ISMEAR and SIGMA to - # be safe with the most general settings - auto_updates.update(ISMEAR=0, SIGMA=0.2) - elif bandgap <= bandgap_tol: - auto_updates.update(ISMEAR=2, SIGMA=0.2) # metal - else: - auto_updates.update(ISMEAR=-5, SIGMA=0.05) # insulator - - if self.auto_lreal: - auto_updates["LREAL"] = _get_recommended_lreal(structure) - - if self.auto_kspacing is False: - bandgap = None # don't auto-set KSPACING based on bandgap - elif isinstance(self.auto_kspacing, float): - # interpret auto_kspacing as bandgap and set KSPACING based on user input - bandgap = self.auto_kspacing + print(default_inputs) - _set_kspacing(incar, incar_settings, self.user_incar_settings, bandgap, kpoints) - # apply updates from auto options, careful not to override user_incar_settings - _apply_incar_updates(incar, auto_updates, skip=list(self.user_incar_settings)) + jdftxinputs = JDFTXInfile.from_dict(default_inputs) - # apply updates from inputset generator - _apply_incar_updates(incar, incar_updates, skip=list(self.user_incar_settings)) - - # Remove unused INCAR parameters - _remove_unused_incar_params(incar, skip=list(self.user_incar_settings)) - - # Finally, re-apply `self.user_incar_settings` to make sure any accidentally - # overwritten settings are changed back to the intended values. - # skip dictionary parameters to avoid dictionaries appearing in the INCAR - skip = ["LDAUU", "LDAUJ", "LDAUL", "MAGMOM"] - _apply_incar_updates(incar, self.user_incar_settings, skip=skip) - - return incar + return jdftxinputs def _get_kpoints( self, @@ -868,259 +711,3 @@ def _kspacing(self, incar_updates: dict[str, Any]) -> float | None: return self.user_incar_settings.get( key, incar_updates.get(key, self.config_dict["INCAR"].get(key)) ) - - -def get_magmoms( - structure: Structure, - magmoms: dict[str, float] = None, - config_magmoms: dict[str, float] = None, -) -> list[float]: - """Get the mamgoms using the following precedence. - - 1. user incar settings - 2. magmoms in input struct - 3. spins in input struct - 4. job config dict - 5. set all magmoms to 0.6 - """ - magmoms = magmoms or {} - config_magmoms = config_magmoms or {} - mag = [] - msg = ( - "Co without an oxidation state is initialized as low spin by default in " - "Atomate2. If this default behavior is not desired, please set the spin on the " - "magmom on the site directly to ensure correct initialization." - ) - for site in structure: - specie = str(site.specie) - if specie in magmoms: - mag.append(magmoms.get(specie)) - elif hasattr(site, "magmom"): - mag.append(site.magmom) - elif hasattr(site.specie, "spin") and site.specie.spin is not None: - mag.append(site.specie.spin) - elif specie in config_magmoms: - if site.specie.symbol == "Co" and config_magmoms[specie] <= 1.0: - warnings.warn(msg, stacklevel=2) - mag.append(config_magmoms.get(specie)) - else: - if site.specie.symbol == "Co": - warnings.warn(msg, stacklevel=2) - mag.append(magmoms.get(site.specie.symbol, 0.6)) - return mag - - -def _get_u_param( - lda_param: str, lda_config: dict[str, Any], structure: Structure -) -> list[float]: - """Get U parameters.""" - comp = structure.composition - elements = sorted((el for el in comp.elements if comp[el] > 0), key=lambda e: e.X) - most_electroneg = elements[-1].symbol - poscar = Poscar(structure) - - if hasattr(structure[0], lda_param.lower()): - m = {site.specie.symbol: getattr(site, lda_param.lower()) for site in structure} - return [m[sym] for sym in poscar.site_symbols] - if isinstance(lda_config.get(most_electroneg, 0), dict): - # lookup specific LDAU if specified for most_electroneg atom - return [lda_config[most_electroneg].get(sym, 0) for sym in poscar.site_symbols] - return [ - lda_config.get(sym, 0) - if isinstance(lda_config.get(sym, 0), (float, int)) - else 0 - for sym in poscar.site_symbols - ] - - -def _get_ediff( - param: str, value: str | float, structure: Structure, incar_settings: dict[str, Any] -) -> float: - """Get EDIFF.""" - if incar_settings.get("EDIFF") is None and param == "EDIFF_PER_ATOM": - return float(value) * structure.num_sites - return float(incar_settings["EDIFF"]) - - -def _set_u_params( - incar: Incar, incar_settings: dict[str, Any], structure: Structure -) -> None: - """Modify INCAR for use with U parameters.""" - has_u = incar_settings.get("LDAU") and sum(incar["LDAUU"]) > 0 - - if not has_u: - ldau_keys = [key for key in incar if key.startswith("LDAU")] - for key in ldau_keys: - incar.pop(key, None) - - # Modify LMAXMIX if you have d or f electrons present. Note that if the user - # explicitly sets LMAXMIX in settings it will override this logic (setdefault keeps - # current value). Previously, this was only set if Hubbard U was enabled as per the - # VASP manual but following an investigation it was determined that this would lead - # to a significant difference between SCF -> NonSCF even without Hubbard U enabled. - # Thanks to Andrew Rosen for investigating and reporting. - blocks = [site.specie.block for site in structure] - if "f" in blocks: # contains f-electrons - incar.setdefault("LMAXMIX", 6) - elif "d" in blocks: # contains d-electrons - incar.setdefault("LMAXMIX", 4) - - -def _apply_incar_updates( - incar: dict[str, Any], updates: dict[str, Any], skip: Sequence[str] = () -) -> None: - """ - Apply updates to an INCAR file. - - Parameters - ---------- - incar - An incar. - updates - Updates to apply. - skip - Keys to skip. - """ - for key, val in updates.items(): - if key in skip: - continue - - if val is None: - incar.pop(key, None) - else: - incar[key] = val - - -def _remove_unused_incar_params( - incar: dict[str, Any], skip: Sequence[str] = () -) -> None: - """ - Remove INCAR parameters that are not actively used by VASP. - - Parameters - ---------- - incar - An incar. - skip - Keys to skip. - """ - # Turn off IBRION/ISIF/POTIM if NSW = 0 - opt_flags = ["EDIFFG", "IBRION", "ISIF", "POTIM"] - if incar.get("NSW", 0) == 0: - for opt_flag in opt_flags: - if opt_flag not in skip: - incar.pop(opt_flag, None) - - # Remove MAGMOMs if they aren't used - if incar.get("ISPIN", 1) == 1 and "MAGMOM" not in skip: - incar.pop("MAGMOM", None) - - # Turn off +U flags if +U is not even used - ldau_flags = ("LDAUU", "LDAUJ", "LDAUL", "LDAUTYPE") - if not incar.get("LDAU"): - for ldau_flag in ldau_flags: - if ldau_flag not in skip: - incar.pop(ldau_flag, None) - - -def _combine_kpoints(*kpoints_objects: Kpoints) -> Kpoints: - """Combine k-points files together.""" - labels, kpoints, weights = [], [], [] - - recip_mode = Kpoints.supported_modes.Reciprocal - for kpoints_object in filter(None, kpoints_objects): - if kpoints_object.style != recip_mode: - raise ValueError( - f"Can only combine kpoints with style {recip_mode}, " - f"got {kpoints_object.style}" - ) - labels.append(kpoints_object.labels or [""] * len(kpoints_object.kpts)) - - weights.append(kpoints_object.kpts_weights) - kpoints.append(kpoints_object.kpts) - - labels = np.concatenate(labels).tolist() - weights = np.concatenate(weights).tolist() - kpoints = np.concatenate(kpoints) - return Kpoints( - comment="Combined k-points", - style=recip_mode, - num_kpts=len(kpoints), - kpts=kpoints, - labels=labels, - kpts_weights=weights, - ) - - -def _get_ispin(vasprun: Vasprun | None, outcar: Outcar | None) -> int: - """Get value of ISPIN depending on the magnetisation in the OUTCAR and vasprun.""" - if outcar is not None and outcar.magnetization is not None: - # Turn off spin when magmom for every site is smaller than 0.02. - site_magmom = np.array([i["tot"] for i in outcar.magnetization]) - return 2 if np.any(np.abs(site_magmom) > 0.02) else 1 - if vasprun is not None: - return 2 if vasprun.is_spin else 1 - return 2 - - -def _get_recommended_lreal(structure: Structure) -> str | bool: - """Get recommended LREAL flag based on the structure.""" - return "Auto" if structure.num_sites > 16 else False - - -def _get_kspacing(bandgap: float, tol: float = 1e-4) -> float: - """Get KSPACING based on a band gap.""" - if bandgap <= tol: # metallic - return 0.22 - - rmin = max(1.5, 25.22 - 2.87 * bandgap) # Eq. 25 - kspacing = 2 * np.pi * 1.0265 / (rmin - 1.0183) # Eq. 29 - - # cap kspacing at a max of 0.44, per internal benchmarking - return min(kspacing, 0.44) - - -def _set_kspacing( - incar: Incar, - incar_settings: dict, - user_incar_settings: dict, - bandgap: float | None, - kpoints: Kpoints | None, -) -> Incar: - """ - Set KSPACING in an INCAR. - - if kpoints is not None then unset any KSPACING - if kspacing set in user_incar_settings then use that - if auto_kspacing then do that - if kspacing is set in config use that. - if from_prev is True, ISMEAR will be set according to the band gap. - """ - if kpoints is not None: - # unset KSPACING as we are using a KPOINTS file - incar.pop("KSPACING", None) - - # Ensure adequate number of KPOINTS are present for the tetrahedron method - # (ISMEAR=-5). If KSPACING is in the INCAR file the number of kpoints is not - # known before calling VASP, but a warning is raised when the KSPACING value is - # > 0.5 (2 reciprocal Angstrom). An error handler in Custodian is available to - # correct overly large KSPACING values (small number of kpoints) if necessary. - if np.prod(kpoints.kpts) < 4 and incar.get("ISMEAR", 0) == -5: - incar["ISMEAR"] = 0 - - elif "KSPACING" in user_incar_settings: - incar["KSPACING"] = user_incar_settings["KSPACING"] - - elif incar_settings.get("KSPACING") and isinstance(bandgap, (int, float)): - # will always default to 0.22 in first run as one - # cannot be sure if one treats a metal or - # semiconductor/insulator - incar["KSPACING"] = _get_kspacing(bandgap) - # This should default to ISMEAR=0 if band gap is not known (first computation) - # if not from_prev: - # # be careful to not override user_incar_settings - - elif incar_settings.get("KSPACING"): - incar["KSPACING"] = incar_settings["KSPACING"] - - return incar diff --git a/src/atomate2/jdftx/sets/inputs.in b/src/atomate2/jdftx/sets/inputs.in new file mode 100644 index 0000000000..536ed5941a --- /dev/null +++ b/src/atomate2/jdftx/sets/inputs.in @@ -0,0 +1,2 @@ +coords-type Cartesian + diff --git a/src/atomate2/jdftx/sets/set_load_testing.py b/src/atomate2/jdftx/sets/set_load_testing.py new file mode 100644 index 0000000000..2498c53477 --- /dev/null +++ b/src/atomate2/jdftx/sets/set_load_testing.py @@ -0,0 +1,38 @@ +from atomate2.jdftx.sets.base import JdftxInputSet, JdftxInputGenerator +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +import os +import pathlib + +p = pathlib.Path(__file__) +filepath = p.parents[1] / pathlib.Path("io/CO.in") +# jin = JDFTXInfile.from_file(filepath) +# jset = JdftxInputSet(jin) +# jset.write_input(p.parents[0], make_dir=True) + +in_dict = {"coords-type": "Cartesian"} +jin = JDFTXInfile(in_dict) +# jin.write_file(p.parents[0] / pathlib.Path("inputs.in")) + +in_dict = { + 'elec-ex-corr': 'gga', + 'van-der-waals': 'D3', + 'elec-cutoff': {'Ecut': 20, 'EcutRho': 100}, + 'electronic-minimize': {'nIterations': 100, 'energyDiffThreshold': 1e-07}, + 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, + # 'elec-initial-magnetization': {'M': 0, 'constraint': False}, + 'spintype': 'z-spin', + 'core-overlap-check': 'none', + 'converge-empty-states': True, # changed from 'yes' + 'band-projection-params': {'ortho': True, 'norm': False}, + 'latt-move-scale': {'s0': 0, 's1': 0, 's2': 0}, + 'lattice-minimize': {'nIterations': 0}, + 'symmetries': 'none', + 'ion-species': 'GBRV_v1.5/$ID_pbe_v1.uspp', + 'dump': [{"freq": "End", "var": "Dtot"}, {"freq": "End", "var": "State"}], +} + +# jin = JDFTXInfile.from_dict(in_dict) +# print(jin) +generator = JdftxInputGenerator() +jset = generator.get_input_set() +print(jset.jdftxinput) \ No newline at end of file From 90035d6856d0482908acf9b0c0bd3075b22ddde7 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 8 Aug 2024 19:46:31 -0600 Subject: [PATCH 007/203] Initial commit for emmet work --- .../jdftx/emmet/core/jdftx/calculation.py | 200 ++---------------- src/atomate2/jdftx/emmet/jdftx_tasks.py | 144 ++----------- src/atomate2/jdftx/io/JDFTXInfile.py | 9 + src/atomate2/jdftx/io/JDFTXOutfile.py | 48 ++++- src/atomate2/jdftx/io/example-read-out.py | 11 +- src/atomate2/jdftx/jobs/base.py | 183 +++++++--------- src/atomate2/jdftx/jobs/core.py | 68 +++++- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 1 + src/atomate2/jdftx/sets/__init__.py | 0 src/atomate2/jdftx/sets/core.py | 4 +- 10 files changed, 239 insertions(+), 429 deletions(-) create mode 100644 src/atomate2/jdftx/sets/__init__.py diff --git a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py index 5d77387f77..627e0945fa 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py +++ b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py @@ -10,9 +10,9 @@ import warnings from pydantic import field_validator, BaseModel, Field, ConfigDict from datetime import datetime -from pymatgen.io.qchem.inputs import QCInput -from pymatgen.io.qchem.outputs import QCOutput -from pymatgen.core.structure import Molecule +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile # TODO change to pymatgen modules +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from pymatgen.core.structure import Structure from collections import OrderedDict import re @@ -58,67 +58,20 @@ class CalculationInput(BaseModel): """ - Document defining QChem calculation inputs. + Document defining JDFTx calculation inputs. """ - initial_molecule: Optional[Molecule] = Field( - None, description="input molecule geometry before the QChem calculation" + structure: Structure = Field( + None, description="input structure to JDFTx calcualtion" ) - # parameters: Dict[str, Any] = Field( - # None, description = "Parameters from a previous QChem calculation." - # ) - - charge: int = Field(None, description="The charge of the input molecule") - - rem: Optional[Dict[str, Any]] = Field( - None, - description="The rem dict of the input file which has all the input parameters", - ) - - job_type: str = Field( - None, description="The type of QChem calculation being performed" + parameters: Dict = Field( + None, description="input tags in JDFTx in file" ) - opt: Optional[Dict[str, Any]] = Field( - None, - description="A dictionary of opt section. For instance atom constraints and fixed atoms. Go to QCInput definition for more details.", - ) - - pcm: Optional[Dict[str, Any]] = Field( - None, description="A dictionary for the PCM solvent details if used" - ) - - solvent: Optional[Dict[str, Any]] = Field( - None, - description="The solvent parameters used if the PCM solvent model has been employed", - ) - - smx: Optional[Dict[str, Any]] = Field( - None, - description="A dictionary for the solvent parameters if the SMD solvent method has been employed", - ) - - vdw_mode: Optional[str] = Field( - None, - description="Either atomic or sequential. Used when custon van der Waals radii are used to construct pcm cavity", - ) - - van_der_waals: Optional[Dict[str, Any]] = Field( - None, description="The dictionary of the custom van der Waals radii if used" - ) - - scan_variables: Optional[Dict[str, Any]] = Field( - None, - description="The dictionary of scan variables for torsions or bond stretches", - ) - - tags: Optional[Union[Dict[str, Any], str]] = Field( - None, description="Any tags associated with the QChem calculation." - ) @classmethod - def from_qcinput(cls, qcinput: QCInput) -> "CalculationInput": + def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": """ Create a QChem input document from a QCInout object. @@ -134,123 +87,26 @@ def from_qcinput(cls, qcinput: QCInput) -> "CalculationInput": """ return cls( - initial_molecule=qcinput.molecule, - charge=int(qcinput.molecule.as_dict()["charge"]) - if qcinput.molecule.as_dict() - else None, - rem=qcinput.rem, - job_type=qcinput.rem.get("job_type", None), - opt=qcinput.opt, - pcm=qcinput.pcm, - solvent=qcinput.solvent, - smx=qcinput.smx, - vdw_mode=qcinput.vdw_mode, - scan_variables=qcinput.scan, - van_der_waals=qcinput.van_der_waals, + structure=jdftxinput.structure, + parameters=jdftxinput.as_dict(), ) class CalculationOutput(BaseModel): - """Document defining QChem calculation outputs.""" + """Document defining JDFTx calculation outputs.""" - optimized_molecule: Optional[Molecule] = Field( + structure: Optional[Structure] = Field( None, - description="optimized geometry of the molecule after calculation in case of opt, optimization or ts", + description="optimized geometry of the structure after calculation", ) - - mulliken: Optional[Union[List, Dict[str, Any]]] = Field( - None, description="Calculate Mulliken charges on the atoms" - ) - - esp: Optional[Union[List, Dict[str, Any]]] = Field( - None, - description="Calculated charges on the atoms if esp calculation has been performed", - ) - - resp: Optional[Union[List, Dict[str, Any]]] = Field( + parameters: Optional[Dict] = Field( #TODO currently (I think) redundant with structure in these parameters None, - description="Calculated charges on the atoms if resp calculation has been performed", - ) - - nbo_data: Optional[Dict[str, Any]] = Field( - None, description="NBO data if analysis has been performed." + description="Calculation input parameters", ) - frequencies: Optional[Union[Dict[str, Any], List]] = Field( - None, - description="Calculated frequency modes if the job type is freq or frequency", - ) - - frequency_modes: Optional[Union[List, str]] = Field( - None, description="The list of calculated frequency mode vectors" - ) - - final_energy: Optional[Union[str, float]] = Field( - None, - description="The final energy of the molecule after the calculation is complete", - ) - - enthalpy: Optional[Union[str, float]] = Field( - None, - description="The total enthalpy correction if a frequency calculation has been performed", - ) - - entropy: Optional[Union[str, float]] = Field( - None, - description="The total entropy of the system if a frequency calculation has been performed", - ) - - scan_energies: Optional[Dict[str, Any]] = Field( - None, - description="A dictionary of the scan energies with their respective parameters", - ) - - scan_geometries: Optional[Union[List, Dict[str, Any]]] = Field( - None, description="optimized geometry of the molecules after the geometric scan" - ) - - scan_molecules: Optional[Union[List, Dict[str, Any], Molecule]] = Field( - None, - description="The constructed pymatgen molecules from the optimized scan geometries", - ) - - pcm_gradients: Optional[Union[Dict[str, Any], np.ndarray, List]] = Field( - None, - description="The parsed total gradients after adding the PCM contributions.", - ) - - @field_validator("pcm_gradients", mode="before") - @classmethod - def validate_pcm_gradients(cls, v): - if v is not None and not isinstance(v, (np.ndarray, Dict, List)): - raise ValueError( - "pcm_gradients must be a numpy array, a dict or a list or None." - ) - return v - - cds_gradients: Optional[Union[Dict[str, Any], np.ndarray, List]] = Field( - None, description="The parsed CDS gradients." - ) - - @field_validator("cds_gradients", mode="before") - @classmethod - def validate_cds_gradients(cls, v): - if v is not None and not isinstance(v, (np.ndarray, Dict, List)): - raise ValueError( - "cds_gradients must be a numpy array, a dict or a list or None." - ) - return v - - dipoles: Optional[Dict[str, Any]] = Field( - None, description="The associated dipoles for Mulliken/RESP/ESP charges" - ) - - gap_info: Optional[Dict[str, Any]] = Field( - None, description="The Kohn-Sham HOMO-LUMO gaps and associated Eigenvalues" - ) @classmethod - def from_qcoutput(cls, qcoutput: QCOutput) -> "CalculationOutput": + def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": """ Create a QChem output document from a QCOutput object. @@ -264,26 +120,10 @@ def from_qcoutput(cls, qcoutput: QCOutput) -> "CalculationOutput": CalculationOutput The output document. """ - optimized_molecule = qcoutput.data.get("molecule_from_optimized_geometry", {}) - optimized_molecule = optimized_molecule if optimized_molecule else None + optimized_structure = jdftxoutput.structure return cls( - optimized_molecule=optimized_molecule, - mulliken=qcoutput.data.get(["Mulliken"][-1], []), - esp=qcoutput.data.get(["ESP"][-1], []), - resp=qcoutput.data.get(["RESP"][-1], []), - nbo_data=qcoutput.data.get("nbo_data", {}), - frequencies=qcoutput.data.get("frequencies", {}), - frequency_modes=qcoutput.data.get("frequency_mode_vectors", []), - final_energy=qcoutput.data.get("final_energy", None), - enthalpy=qcoutput.data.get("total_enthalpy", None), - entropy=qcoutput.data.get("total_entropy", None), - scan_energies=qcoutput.data.get("scan_energies", {}), - scan_geometries=qcoutput.data.get("optimized_geometries", {}), - scan_molecules=qcoutput.data.get("molecules_from_optimized_geometries", {}), - pcm_gradients=qcoutput.data.get(["pcm_gradients"][0], None), - cds_gradients=qcoutput.data.get(["CDS_gradients"][0], None), - dipoles=qcoutput.data.get("dipoles", None), - gap_info=qcoutput.data.get("gap_info", None), + structure=optimized_structure, + ) model_config = ConfigDict(arbitrary_types_allowed=True) diff --git a/src/atomate2/jdftx/emmet/jdftx_tasks.py b/src/atomate2/jdftx/emmet/jdftx_tasks.py index 9fe54207d5..be3784e206 100644 --- a/src/atomate2/jdftx/emmet/jdftx_tasks.py +++ b/src/atomate2/jdftx/emmet/jdftx_tasks.py @@ -10,7 +10,8 @@ from atomate2.jdftx.io.inputs import JdftxInput from monty.serialization import loadfn from typing import Type, TypeVar, Union -from emmet.core.structure import MoleculeMetadata +from pymatgen.core.structure import Structure +from emmet.core.structure import StructureMetadata from pathlib import Path from emmet.core.qchem.calc_types import ( LevelOfTheory, @@ -32,143 +33,28 @@ class OutputDoc(BaseModel): - initial_molecule: Molecule = Field(None, description="Input Molecule object") - optimized_molecule: Optional[Molecule] = Field( - None, description="Optimized Molecule object" + initial_structure: Structure = Field(None, description="Input Structure object") + optimized_structure: Optional[Structure] = Field( + None, description="Optimized Structure object" ) - - # TODO: Discuss with Evan if these go here - # species_hash: str = Field( - # None, - # description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph node attribute.", - # ) - # coord_hash: str = Field( - # None, - # description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph node attribute.", - # ) - - # last_updated: datetime = Field( - # None, - # description = "Timestamp for the most recent calculation for this QChem task document", - # ) - - final_energy: float = Field( - None, description="Final electronic energy for the calculation (units: Hartree)" - ) - enthalpy: Optional[float] = Field( - None, description="Total enthalpy of the molecule (units: kcal/mol)" - ) - entropy: Optional[float] = Field( - None, description="Total entropy of the molecule (units: cal/mol-K" - ) - dipoles: Optional[Dict[str, Any]] = Field( - None, description="Dipolar information from the output" - ) - mulliken: Optional[List[Any]] = Field( - None, description="Mulliken atomic partial charges and partial spins" - ) - resp: Optional[Union[List[float], List[Any]]] = Field( - None, - description="Restrained Electrostatic Potential (RESP) atomic partial charges", - ) - nbo: Optional[Dict[str, Any]] = Field( - None, description="Natural Bonding Orbital (NBO) output" - ) - - frequencies: Optional[Union[Dict[str, Any], List]] = Field( - None, - description="The list of calculated frequencies if job type is freq (units: cm^-1)", + energy: float = Field(..., description="Total Energy in units of eV.") + forces: Optional[List[List[float]]] = Field( + None, description="The force on each atom in units of eV/A^2." ) - frequency_modes: Optional[Union[List, str]] = Field( - None, - description="The list of calculated frequency mode vectors if job type is freq", - ) - - @classmethod - def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "OutputDoc": - """ - Create a summary of QChem calculation outputs from a QChem calculation document. - - Parameters - ---------- - calc_doc - A QChem calculation document. - kwargs - Any other additional keyword arguments - - Returns - -------- - OutputDoc - The calculation output summary - """ - return cls( - initial_molecule=calc_doc.input.initial_molecule, - optimized_molecule=calc_doc.output.optimized_molecule, - # species_hash = self.species_hash, #The three entries post this needs to be checked again - # coord_hash = self.coord_hash, - # last_updated = self.last_updated, - final_energy=calc_doc.output.final_energy, - dipoles=calc_doc.output.dipoles, - enthalpy=calc_doc.output.enthalpy, - entropy=calc_doc.output.entropy, - mulliken=calc_doc.output.mulliken, - resp=calc_doc.output.resp, - nbo=calc_doc.output.nbo_data, - frequencies=calc_doc.output.frequencies, - frequency_modes=calc_doc.output.frequency_modes, - ) - class InputDoc(BaseModel): - initial_molecule: Molecule = Field( + structure: Structure = Field( None, title="Input Structure", description="Input molecule and calc details for the QChem calculation", ) - prev_rem_params: Optional[Dict[str, Any]] = Field( - None, - description="Parameters from a previous qchem calculation in the series", - ) - - rem: Dict[str, Any] = Field( - None, - description="Parameters from the rem section of the current QChem calculation", - ) - - level_of_theory: Optional[Union[str, LevelOfTheory]] = Field( - None, description="Level of theory used in the qchem calculation" - ) - - task_type: Optional[Union[str, TaskType]] = Field( + parameters: Optional[Dict] = Field( None, - description="The type of the QChem calculation : optimization, single point ... etc.", + description="JDFTx calculation parameters", ) - tags: Union[List[str], None] = Field( - [], title="tag", description="Metadata tagged to a given task." - ) - - solvation_lot_info: Optional[Union[Dict[str, Any], str]] = Field( - None, - description="Str or Dict representation of the solvent method used for the calculation", - ) - - special_run_type: Optional[str] = Field( - None, description="Special workflow name (if applicable)" - ) - - smiles: Optional[str] = Field( - None, - description="Simplified molecular-input line-entry system (SMILES) string for the molecule involved " - "in this calculation.", - ) - - calc_type: Optional[Union[str, CalcType]] = Field( - None, - description="A combined dictionary representation of the task type along with the level of theory used", - ) @classmethod def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": @@ -225,16 +111,16 @@ class CustodianDoc(BaseModel): # AnalysisDoc? Is there a scope for AnalysisDoc in QChem? -class TaskDoc(MoleculeMetadata): +class TaskDoc(StructureMetadata): """ - Calculation-level details about QChem calculations that would eventually take over the TaskDocument implementation + Calculation-level details about JDFTx calculations """ dir_name: Optional[Union[str, Path]] = Field( None, description="The directory for this QChem task" ) - state: Optional[QChemStatus] = Field( + state: Optional[JDFTxStatus] = Field( None, description="State of this QChem calculation" ) @@ -324,7 +210,7 @@ def from_directory( task_files = _find_qchem_files(dir_name) if len(task_files) == 0: - raise FileNotFoundError("No QChem files found!") + raise FileNotFoundError("No JDFTx files found!") critic2 = {} custom_smd = {} diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 47d44632ad..593a0d80e2 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -197,6 +197,15 @@ def _gather_tags(lines): gathered_string.append(line) return gathered_string + @property + def structure(self): + """ + return a pymatgen Structure object + """ + jdftstructure = self.to_pmg_structure() + structure = jdftstructure.structure + return structure + @classmethod def from_str(cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True) -> Self: """Read an JDFTXInfile object from a string. diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 656b263518..2e3f412a96 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -2,9 +2,10 @@ from functools import wraps import math import numpy as np -from dataclasses import dataclass +from dataclasses import dataclass, field import scipy.constants as const from data import atom_valence_electrons +from pymatgen.core import Structure HA2EV = 2.0 * const.value('Rydberg constant times hc in eV') @@ -39,7 +40,8 @@ def read_file(file_name: str) -> list[str]: def find_key(key_input, tempfile): #finds line where key occurs in stored input, last instance key_input = str(key_input) - line = len(tempfile) #default to end + # line = len(tempfile) #default to end + line = None for i in range(0,len(tempfile)): if key_input in tempfile[i]: line = i @@ -66,6 +68,13 @@ def find_first_range_key(key_input, tempfile, startline=0, endline=-1, skip_poun L = [len(tempfile)] return L +def key_exists(key_input, tempfile): + line = find_key(key_input, tempfile) + if line == None: + return False + else: + return True + def find_all_key(key_input, tempfile, startline = 0): #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key #finds all lines where key occurs in in lines @@ -135,6 +144,9 @@ class JDFTXOutfile(ClassPrintFormatter): has_solvation: bool = False + Ecomponents: dict = field(default_factory=dict) + is_gc: bool = False # is it a grand canonical calculation + @classmethod def from_file(cls, file_name: str): ''' @@ -302,7 +314,24 @@ def from_file(cls, file_name: str): instance.a, instance.b, instance.c = np.sum(instance.lattice**2, axis = 1)**0.5 instance.has_solvation = instance.check_solvation() + + # Cooper added + line = find_key("# Energy components:", text) + instance.is_gc = key_exists('target-mu', text) + instance.Ecomponents = instance.read_ecomponents(line, text) return instance + + @property + def structure(self): + latt = self.lattice + coords = self.atom_coords_final + elements = self.atom_elements + structure = Structure( + lattice=latt, + species=elements, + coords=coords + ) + return structure def calculate_filling(broadening_type, broadening, eig, EFermi): #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently @@ -334,3 +363,18 @@ def write(): #don't need a write method since will never do that return NotImplementedError('There is no need to write a JDFTx out file') + def read_ecomponents(self, line:int, text:str): # might + Ecomponents = {} + if self.is_gc == True: + final_E_type = "G" + else: + final_E_type = "F" + for tmp_line in text[line+1:]: + chars = tmp_line.strip().split() + if tmp_line.startswith("--"): + continue + E_type = chars[0] + Energy = float(chars[-1]) * HA2EV + Ecomponents.update({E_type:Energy}) + if E_type == final_E_type: + return Ecomponents \ No newline at end of file diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index 0d214d6e2e..dbc7825240 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -1,9 +1,12 @@ #!/usr/bin/env python3 from JDFTXOutfile import JDFTXOutfile +from pathlib import Path - -filename = 'jdftx.out' +path = Path(__file__) +filename = path.parents[0] / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) -print(jout) - +# print(jout) +print(jout.structure) +print(jout.Ecomponents) +print(jout.is_gc) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index c0b6e5c126..bad8341e29 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -8,7 +8,7 @@ from shutil import which from typing import TYPE_CHECKING, Callable -from emmet.core.tasks import TaskDoc +from atomate2.jdftx.emmet.jdftx_tasks import TaskDoc from jobflow import Maker, Response, job from monty.serialization import dumpfn from pymatgen.core.trajectory import Trajectory @@ -19,7 +19,7 @@ from pymatgen.electronic_structure.dos import DOS, CompleteDos, Dos from pymatgen.io.vasp import Chgcar, Locpot, Wavecar -from atomate2 import SETTINGS +from atomate2 import SETTINGS #TODO we can add JDFTx workflow default settings this way from atomate2.common.files import gzip_output_folder from atomate2.vasp.files import copy_vasp_outputs, write_vasp_input_set from atomate2.vasp.run import run_vasp, should_stop_children @@ -36,7 +36,7 @@ or which("chargemol") ) -_DATA_OBJECTS = [ # TODO just store trajectory +_DATA_OBJECTS = [ # TODO update relevant list for JDFTx BandStructure, BandStructureSymmLine, DOS, @@ -51,95 +51,56 @@ "bandstructure", # FIX: BandStructure is not currently MSONable ] -# Input files. Partially from https://www.vasp.at/wiki/index.php/Category:Input_files -# Exclude those that are also outputs -_INPUT_FILES = [ # TODO implement file names from Jacob - "DYNMATFULL", - "ICONST", - "INCAR", - "KPOINTS", - "KPOINTS OPT", - "ML_AB", - "ML_FF", - "PENALTYPOT", - "POSCAR", - "POTCAR", - "QPOINTS", +_INPUT_FILES = [ + "inputs.in", + "inputs.lattice", + "inputs.ionpos", ] # Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files -_OUTPUT_FILES = [ # TODO implement file names from Jacob - "AECCAR0", - "AECCAR1", - "AECCAR2", - "BSEFATBAND", - "CHG", - "CHGCAR", - "CONTCAR", - "DOSCAR", - "EIGENVAL", - "ELFCAR", - "HILLSPOT", - "IBZKPT", - "LOCPOT", - "ML_ABN", - "ML_FFN", - "ML_HIS", - "ML_LOGFILE", - "ML_REG", - "OSZICAR", - "OUTCAR", - "PARCHG", - "PCDAT", - "POT", - "PROCAR", - "PROOUT", - "REPORT", - "TMPCAR", - "vasprun.xml", - "vaspout.h5", - "vaspwave.h5", - "W*.tmp", - "WAVECAR", - "WAVEDER", - "WFULL*.tmp", - "XDATCAR", +_OUTPUT_FILES = [ # TODO finish this list + "out.log", + "Ecomponents", + "wfns", + "bandProjections", + "boundCharge", + "lattice", + "ionpos", ] # Files to zip: inputs, outputs and additionally generated files _FILES_TO_ZIP = ( _INPUT_FILES + _OUTPUT_FILES - + [f"{name}.orig" for name in _INPUT_FILES] - + ["vasp.out", "custodian.json"] + + "custodian.json" # probably won't have this output ) -def vasp_job(method: Callable) -> job: +def jdftx_job(method: Callable) -> job: """ - Decorate the ``make`` method of VASP job makers. + Decorate the ``make`` method of JDFTx job makers. This is a thin wrapper around :obj:`~jobflow.core.job.Job` that configures common - settings for all VASP jobs. For example, it ensures that large data objects + settings for all JDFTx jobs. For example, it ensures that large data objects (band structures, density of states, LOCPOT, CHGCAR, etc) are all stored in the atomate2 data store. It also configures the output schema to be a VASP :obj:`.TaskDoc`. - Any makers that return VASP jobs (not flows) should decorate the ``make`` method - with @vasp_job. For example: + Any makers that return JDFTx jobs (not flows) should decorate the ``make`` method + with @jdftx_job. For example: .. code-block:: python - class MyVaspMaker(BaseVaspMaker): - @vasp_job + class MyJjdftxMaker(BaseJdftxMaker): + @jdftx_job def make(structure): - # code to run VASP job. + # code to run JDFTx job. pass Parameters ---------- method : callable - A BaseVaspMaker.make method. This should not be specified directly and is + A BaseJdftxMaker.make method. This should not be specified directly and is implied by the decorator. Returns @@ -151,7 +112,7 @@ def make(structure): @dataclass -class BaseVaspMaker(Maker): +class BaseJdftxMaker(Maker): """ Base VASP job maker. @@ -179,7 +140,7 @@ class BaseVaspMaker(Maker): ``{"my_file:txt": "contents of the file"}``. """ - name: str = "base vasp job" + name: str = "base JDFTx job" input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) write_input_set_kwargs: dict = field(default_factory=dict) copy_vasp_kwargs: dict = field(default_factory=dict) @@ -188,11 +149,11 @@ class BaseVaspMaker(Maker): stop_children_kwargs: dict = field(default_factory=dict) write_additional_data: dict = field(default_factory=dict) - @vasp_job + @jdftx_job def make( self, structure: Structure, prev_dir: str | Path | None = None ) -> Response: - """Run a VASP calculation. + """Run a JDFTx calculation. Parameters ---------- @@ -204,7 +165,7 @@ def make( Returns ------- Response: A response object containing the output, detours and stop - commands of the VASP run. + commands of the JDFTx run. """ # copy previous inputs from_prev = prev_dir is not None @@ -226,7 +187,7 @@ def make( run_vasp(**self.run_vasp_kwargs) # parse vasp outputs - task_doc = get_vasp_task_document(Path.cwd(), **self.task_document_kwargs) + task_doc = get_jdftx_task_document(Path.cwd(), **self.task_document_kwargs) task_doc.task_label = self.name # decide whether child jobs should proceed @@ -246,46 +207,46 @@ def make( ) -def get_vasp_task_document(path: Path | str, **kwargs) -> TaskDoc: - """Get VASP Task Document using atomate2 settings.""" - kwargs.setdefault("store_additional_json", SETTINGS.VASP_STORE_ADDITIONAL_JSON) - - kwargs.setdefault( - "volume_change_warning_tol", SETTINGS.VASP_VOLUME_CHANGE_WARNING_TOL - ) - - if SETTINGS.VASP_RUN_BADER: - kwargs.setdefault("run_bader", _BADER_EXE_EXISTS) - if not _BADER_EXE_EXISTS: - warnings.warn( - f"{SETTINGS.VASP_RUN_BADER=} but bader executable not found on path", - stacklevel=1, - ) - if SETTINGS.VASP_RUN_DDEC6: - # if VASP_RUN_DDEC6 is True but _CHARGEMOL_EXE_EXISTS is False, just silently - # skip running DDEC6 - run_ddec6: bool | str = _CHARGEMOL_EXE_EXISTS - if run_ddec6 and isinstance(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR, str): - # if DDEC6_ATOMIC_DENSITIES_DIR is a string and directory at that path - # exists, use as path to the atomic densities - if Path(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR).is_dir(): - run_ddec6 = SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR - else: - # if the directory doesn't exist, warn the user and skip running DDEC6 - warnings.warn( - f"{SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR=} does not exist, skipping " - "DDEC6", - stacklevel=1, - ) - kwargs.setdefault("run_ddec6", run_ddec6) - - if not _CHARGEMOL_EXE_EXISTS: - warnings.warn( - f"{SETTINGS.VASP_RUN_DDEC6=} but chargemol executable not found on " - "path", - stacklevel=1, - ) - - kwargs.setdefault("store_volumetric_data", SETTINGS.VASP_STORE_VOLUMETRIC_DATA) +def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: + """Get JDFTx Task Document using atomate2 settings.""" + # kwargs.setdefault("store_additional_json", SETTINGS.VASP_STORE_ADDITIONAL_JSON) + + # kwargs.setdefault( + # "volume_change_warning_tol", SETTINGS.VASP_VOLUME_CHANGE_WARNING_TOL + # ) + + # if SETTINGS.VASP_RUN_BADER: + # kwargs.setdefault("run_bader", _BADER_EXE_EXISTS) + # if not _BADER_EXE_EXISTS: + # warnings.warn( + # f"{SETTINGS.VASP_RUN_BADER=} but bader executable not found on path", + # stacklevel=1, + # ) + # if SETTINGS.VASP_RUN_DDEC6: + # # if VASP_RUN_DDEC6 is True but _CHARGEMOL_EXE_EXISTS is False, just silently + # # skip running DDEC6 + # run_ddec6: bool | str = _CHARGEMOL_EXE_EXISTS + # if run_ddec6 and isinstance(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR, str): + # # if DDEC6_ATOMIC_DENSITIES_DIR is a string and directory at that path + # # exists, use as path to the atomic densities + # if Path(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR).is_dir(): + # run_ddec6 = SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR + # else: + # # if the directory doesn't exist, warn the user and skip running DDEC6 + # warnings.warn( + # f"{SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR=} does not exist, skipping " + # "DDEC6", + # stacklevel=1, + # ) + # kwargs.setdefault("run_ddec6", run_ddec6) + + # if not _CHARGEMOL_EXE_EXISTS: + # warnings.warn( + # f"{SETTINGS.VASP_RUN_DDEC6=} but chargemol executable not found on " + # "path", + # stacklevel=1, + # ) + + # kwargs.setdefault("store_volumetric_data", SETTINGS.VASP_STORE_VOLUMETRIC_DATA) return TaskDoc.from_directory(path, **kwargs) \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index dd8b133155..d9306ab1a4 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -1 +1,67 @@ -from pymatgen.io.core import \ No newline at end of file +"""Core jobs for running JDFTx calculations.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Literal + +from pymatgen.alchemy.materials import TransformedStructure +from pymatgen.alchemy.transmuters import StandardTransmuter + +from atomate2.common.utils import get_transformations +from atomate2.vasp.jobs.base import BaseVaspMaker, vasp_job +from atomate2.vasp.sets.core import ( + HSEBSSetGenerator, + HSERelaxSetGenerator, + HSEStaticSetGenerator, + HSETightRelaxSetGenerator, + NonSCFSetGenerator, + RelaxSetGenerator, + StaticSetGenerator, + TightRelaxSetGenerator, +) + +if TYPE_CHECKING: + from pathlib import Path + + from jobflow import Response + from pymatgen.core.structure import Structure + + from atomate2.vasp.sets.base import VaspInputGenerator + + +logger = logging.getLogger(__name__) + + +@dataclass +class RelaxMaker(BaseVaspMaker): + """ + Maker to create VASP static jobs. + + Parameters + ---------- + name : str + The job name. + input_set_generator : .VaspInputGenerator + A generator used to make the input set. + write_input_set_kwargs : dict + Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. + copy_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. + run_vasp_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_vasp`. + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. + stop_children_kwargs : dict + Keyword arguments that will get passed to :obj:`.should_stop_children`. + write_additional_data : dict + Additional data to write to the current directory. Given as a dict of + {filename: data}. Note that if using FireWorks, dictionary keys cannot contain + the "." character which is typically used to denote file extensions. To avoid + this, use the ":" character, which will automatically be converted to ".". E.g. + ``{"my_file:txt": "contents of the file"}``. + """ + + name: str = "static" + input_set_generator: VaspInputGenerator = field(default_factory=StaticSetGenerator) \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 4a3a50c080..81634d6eaf 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -49,6 +49,7 @@ symmetries: none ion-species: GBRV_v1.5/$ID_pbe_v1.uspp ### Output Files ### +dump-name: $VAR dump: - freq: End var: Dtot diff --git a/src/atomate2/jdftx/sets/__init__.py b/src/atomate2/jdftx/sets/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 64a08862ec..4e16d3ac3d 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -8,7 +8,7 @@ import numpy as np from pymatgen.core.periodic_table import Element -from atomate2.jdftx.sets.base import JdftInputGenerator +from atomate2.jdftx.sets.base import JdftxInputGenerator if TYPE_CHECKING: from emmet.core.math import Vector3D @@ -19,7 +19,7 @@ logger = logging.getLogger(__name__) @dataclass -class RelaxSetGenerator(JdftInputGenerator): +class RelaxSetGenerator(JdftxInputGenerator): """Class to generate VASP relaxation input sets.""" def get_incar_updates( From 6d360744c357130a70d417970cc8a24bd91c2171 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Mon, 12 Aug 2024 10:05:25 -0600 Subject: [PATCH 008/203] very simple base script --- src/atomate2/jdftx/sets/base.py | 614 ++------------------------------ 1 file changed, 26 insertions(+), 588 deletions(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index aadaa1870b..7b35dbec3d 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -12,18 +12,17 @@ from pathlib import Path from typing import TYPE_CHECKING, Any -import numpy as np from monty.io import zopen from monty.serialization import loadfn from pymatgen.electronic_structure.core import Magmom from pymatgen.io.core import InputGenerator, InputSet from pymatgen.io.vasp import Incar, Kpoints, Outcar, Poscar, Potcar, Vasprun -from pymatgen.io.vasp.sets import ( +from pymatgen.io.vasp.sets.base import ( BadInputSetWarning, get_valid_magmom_struct, get_vasprun_outcar, ) -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile #TODO update this to the pymatgen module +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure #TODO update this to the pymatgen module from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.symmetry.bandstructure import HighSymmKpath @@ -50,11 +49,12 @@ class JdftxInputSet(InputSet): def __init__( self, - jdftxinput: JdftxInput + jdftxinput: JDFTXInfile, + jdftxstructure: JDFTXStructure ) -> None: + self.jdftxstructure = jdftxstructure self.jdftxinput = jdftxinput - def write_input( self, directory: str | Path, @@ -84,13 +84,10 @@ def write_input( @staticmethod def from_directory( - directory: str | Path, optional_files: dict = None + directory: str | Path, ) -> JdftxInputSet: """Load a set of JDFTx inputs from a directory. - Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read - unless optional_filenames is specified. - Parameters ---------- directory @@ -100,71 +97,10 @@ def from_directory( Object class must have a static/class method from_file. """ directory = Path(directory) - objs = {"INCAR": Incar, "KPOINTS": Kpoints, "POSCAR": Poscar, "POTCAR": Potcar} - - inputs = {} - for name, obj in objs.items(): - if (directory / name).exists(): - inputs[name.lower()] = obj.from_file(directory / name) - else: - # handle the case where there is no KPOINTS file - inputs[name.lower()] = None - - optional_inputs = {} - if optional_files is not None: - for name, obj in optional_files.items(): - optional_inputs[name] = obj.from_file(directory / name) - - return VaspInputSet(**inputs, optional_files=optional_inputs) - - @property - def is_valid(self) -> bool: - """Whether the input set is valid.""" - if self.incar.get("KSPACING", 0) > 0.5 and self.incar.get("ISMEAR", 0) == -5: - warnings.warn( - "Large KSPACING value detected with ISMEAR=-5. Ensure that VASP " - "generates enough KPOINTS, lower KSPACING, or set ISMEAR=0", - BadInputSetWarning, - stacklevel=1, - ) - - ismear = self.incar.get("ISMEAR", 1) - sigma = self.incar.get("SIGMA", 0.2) - if ( - all(elem.is_metal for elem in self.poscar.structure.composition) - and self.incar.get("NSW", 0) > 0 - and (ismear < 0 or (ismear == 0 and sigma > 0.05)) - ): - ismear_docs = "https://www.vasp.at/wiki/index.php/ISMEAR" - msg = "" - if ismear < 0: - msg = f"Relaxation of likely metal with ISMEAR < 0 ({ismear})." - elif ismear == 0 and sigma > 0.05: - msg = f"ISMEAR = 0 with a small SIGMA ({sigma}) detected." - warnings.warn( - f"{msg} See VASP recommendations on ISMEAR for metals ({ismear_docs}).", - BadInputSetWarning, - stacklevel=1, - ) - - algo = self.incar.get("ALGO", "Normal") - if self.incar.get("LHFCALC") and algo not in ("Normal", "All", "Damped"): - warnings.warn( - "Hybrid functionals only support Algo = All, Damped, or Normal.", - BadInputSetWarning, - stacklevel=1, - ) - - if not self.incar.get("LASPH") and ( - self.incar.get("METAGGA") - or self.incar.get("LHFCALC") - or self.incar.get("LDAU") - or self.incar.get("LUSE_VDW") - ): - msg = "LASPH = True should be set for +U, meta-GGAs, hybrids, and vdW-DFT" - warnings.warn(msg, BadInputSetWarning, stacklevel=1) - - return True + jdftxinput = JDFTXInfile.from_file(directory/"input.in") #jdftxinputs is a JDFTXInfile object + jdftxstructure = jdftxinput.to_JDFTXStructure() + return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftxstructure) + @dataclass @@ -172,542 +108,44 @@ class JdftxInputGenerator(InputGenerator): """ A class to generate JDFTx input sets. - .. Note:: - Get the magmoms using the following precedence. - - 1. user incar settings - 2. magmoms in input struct - 3. spins in input struct - 4. job config dict - 5. set all magmoms to 0.6 + """ - Parameters - ---------- - user_incar_settings - User INCAR settings. This allows a user to override INCAR settings, e.g., - setting a different MAGMOM for various elements or species. The config_dict - supports EDIFF_PER_ATOM and EDIFF keys. The former scales with # of atoms, the - latter does not. If both are present, EDIFF is preferred. To force such - settings, just supply user_incar_settings={"EDIFF": 1e-5, "LDAU": False} for - example. The keys 'LDAUU', 'LDAUJ', 'LDAUL' are special cases since pymatgen - defines different values depending on what anions are present in the structure, - so these keys can be defined in one of two ways, e.g. either - {"LDAUU":{"O":{"Fe":5}}} to set LDAUU for Fe to 5 in an oxide, or - {"LDAUU":{"Fe":5}} to set LDAUU to 5 regardless of the input structure. - To set magmoms, pass a dict mapping the strings of species to magnetic - moments, e.g. {"MAGMOM": {"Co": 1}} or {"MAGMOM": {"Fe2+,spin=4": 3.7}} in the - case of a site with Species("Fe2+", spin=4). - If None is given, that key is unset. For example, {"ENCUT": None} will remove - ENCUT from the incar settings. - user_kpoints_settings - Allow user to override kpoints setting by supplying a dict. E.g., - ``{"reciprocal_density": 1000}``. User can also supply a Kpoints object. - user_potcar_settings - Allow user to override POTCARs. E.g., {"Gd": "Gd_3"}. - user_potcar_functional - Functional to use. Default is to use the functional in the config dictionary. - Valid values: "PBE", "PBE_52", "PBE_54", "PBE_64", "LDA", "LDA_52", "LDA_54", - "LDA_64", "PW91", "LDA_US", "PW91_US". - auto_ismear - If true, the values for ISMEAR and SIGMA will be set automatically depending - on the bandgap of the system. If the bandgap is not known (e.g., there is no - previous VASP directory) then ISMEAR=0 and SIGMA=0.2; if the bandgap is zero (a - metallic system) then ISMEAR=2 and SIGMA=0.2; if the system is an insulator, - then ISMEAR=-5 (tetrahedron smearing). Note, this only works when generating the - input set from a previous VASP directory. - auto_ispin - If generating input set from a previous calculation, this controls whether - to disable magnetisation (ISPIN = 1) if the absolute value of all magnetic - moments are less than 0.02. - auto_lreal - If True, automatically use the VASP recommended LREAL based on cell size. - auto_metal_kpoints - If true and the system is metallic, try and use ``reciprocal_density_metal`` - instead of ``reciprocal_density`` for metallic systems. Note, this only works - when generating the input set from a previous VASP directory. - auto_kspacing - If true, automatically use the VASP recommended KSPACING based on bandgap, - i.e. higher kpoint spacing for insulators than metals. Can be boolean or float. - If a float, the value will be interpreted as the bandgap in eV to use for the - KSPACING calculation. - constrain_total_magmom - Whether to constrain the total magmom (NUPDOWN in INCAR) to be the sum of the - initial MAGMOM guess for all species. - validate_magmom - Ensure that missing magmom values are filled in with the default value of 1.0. - use_structure_charge - If set to True, then the overall charge of the structure (``structure.charge``) - is used to set NELECT. - sort_structure - Whether to sort the structure (using the default sort order of - electronegativity) before generating input files. Defaults to True, the behavior - you would want most of the time. This ensures that similar atomic species are - grouped together. - force_gamma - Force gamma centered kpoint generation. - vdw - Adds default parameters for van-der-Waals functionals supported by VASP to - INCAR. Supported functionals are: DFT-D2, undamped DFT-D3, DFT-D3 with - Becke-Jonson damping, Tkatchenko-Scheffler, Tkatchenko-Scheffler with iterative - Hirshfeld partitioning, MBD@rSC, dDsC, Dion's vdW-DF, DF2, optPBE, optB88, - optB86b and rVV10. - symprec - Tolerance for symmetry finding, used for line mode band structure k-points. - config_dict - The config dictionary to use containing the base input set settings. - inherit_incar - Whether to inherit INCAR settings from previous calculation. This might be - useful to port Custodian fixes to child jobs but can also be dangerous e.g. - when switching from GGA to meta-GGA or relax to static jobs. Defaults to True. - """ - - user_incar_settings: dict = field(default_factory=dict) - user_kpoints_settings: dict | Kpoints = field(default_factory=dict) - user_potcar_settings: dict = field(default_factory=dict) - user_potcar_functional: str = None - auto_ismear: bool = True - auto_ispin: bool = False - auto_lreal: bool = False - auto_kspacing: bool | float = False - auto_metal_kpoints: bool = True - constrain_total_magmom: bool = False - validate_magmom: bool = True - use_structure_charge: bool = False - sort_structure: bool = True - force_gamma: bool = True - symprec: float = SETTINGS.SYMPREC - vdw: str = None # copy _BASE_JDFTX_SET to ensure each class instance has its own copy # otherwise in-place changes can affect other instances - config_dict: dict = field(default_factory=lambda: _BASE_JDFTX_SET) + user_settings: dict = field(default_factory=dict) + default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET) def __post_init__(self) -> None: """Post init formatting of arguments.""" - self.vdw = None if self.vdw is None else self.vdw.lower() - - if self.user_incar_settings.get("KSPACING") and self.user_kpoints_settings: - warnings.warn( - "You have specified KSPACING and also supplied kpoints settings. " - "KSPACING only has effect when there is no KPOINTS file. Since both " - "settings were given, pymatgen will generate a KPOINTS file and ignore " - "KSPACING. Remove the `user_kpoints_settings` argument to enable " - "KSPACING.", - BadInputSetWarning, - stacklevel=1, - ) - - if self.vdw: - from pymatgen.io.vasp.sets import MODULE_DIR as PMG_SET_DIR + self.settings = self.default_settings.copy() + self.settings.update(self.user_settings) + self._apply_settings(self.settings) - vdw_par = loadfn(PMG_SET_DIR / "vdW_parameters.yaml") - if self.vdw not in vdw_par: - raise KeyError( - "Invalid or unsupported van-der-Waals functional. Supported " - f"functionals are {list(vdw_par)}" - ) - self.config_dict["INCAR"].update(vdw_par[self.vdw]) - - # read the POTCAR_FUNCTIONAL from the .yaml - self.potcar_functional = self.config_dict.get("POTCAR_FUNCTIONAL", "PS") - - # warn if a user is overriding POTCAR_FUNCTIONAL - if ( - self.user_potcar_functional - and self.user_potcar_functional != self.potcar_functional - ): - warnings.warn( - "Overriding the POTCAR functional is generally not recommended " - "as it can significantly affect the results of calculations and " - "compatibility with other calculations done with the same input set. " - "Note that some POTCAR symbols specified in the configuration file may " - "not be available in the selected functional.", - BadInputSetWarning, - stacklevel=1, - ) - self.potcar_functional = self.user_potcar_functional - - if self.user_potcar_settings: - warnings.warn( - "Overriding POTCARs is generally not recommended as it can " - "significantly affect the results of calculations and compatibility " - "with other calculations done with the same input set. In many " - "instances, it is better to write a subclass of a desired input set and" - " override the POTCAR in the subclass to be explicit on the " - "differences.", - BadInputSetWarning, - stacklevel=1, - ) - for k, v in self.user_potcar_settings.items(): - self.config_dict["POTCAR"][k] = v + def _apply_settings(self, settings: dict[str, Any]): #added this in case we want settings to be individual attributes + for key, value in settings.items(): + setattr(self, key, value) def get_input_set( self, structure: Structure = None, - prev_dir: str | Path = None, ) -> JdftxInputSet: - """Get a JDFTx input set. - - Note, if both ``structure`` and ``prev_dir`` are set, then the structure - specified will be preferred over the final structure from the last VASP run. + """Get a JDFTx input set for a structure. Parameters ---------- structure - A structure. - prev_dir - A previous directory to generate the input set from. + A Pymatgen Structure. Returns ------- JdftxInputSet A JDFTx input set. """ - # _get_previous will load in default values and structure from specified - # directory. If prev_dir isn't specified, it'll return none - if prev_dir != None: - structure, prev_inputs = self._get_previous( - structure, prev_dir - ) - # prev_incar = prev_incar if self.inherit_incar else {} # TODO do we want an inherit_incar bool equivalent - # input_updates = self.get_incar_updates(**kwds) - # kspacing = self._kspacing(incar_updates) - # kpoints = self._get_kpoints(structure, kpoints_updates, kspacing) - jdftinputs = self._get_jdftxinputs( - structure, - # kpoints, - # prev_incar, - ) - return JdftxInputSet( - jdftxinput=jdftinputs # TODO make the inputs object above and pass it here - ) - - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: - """Get updates to the INCAR for this calculation type. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply. - """ - raise NotImplementedError - - def get_kpoints_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = 0.0, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: - """Get updates to the kpoints configuration for this calculation type. + jdftx_structure = JDFTXStructure(structure) + jdftxinputs = self.settings + jdftxinput = JDFTXInfile.from_dict(jdftxinputs) - Note, these updates will be ignored if the user has set user_kpoint_settings. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply to the KPOINTS config. - """ - return {} - - def get_nelect(self, structure: Structure) -> float: - """Get the default number of electrons for a given structure. - - Parameters - ---------- - structure - A structure. - - Returns - ------- - float - Number of electrons for the structure. - """ - potcar = self._get_potcar(structure, potcar_spec=False) - map_elem_electrons = {p.element: p.nelectrons for p in potcar} - comp = structure.composition.element_composition - n_electrons = sum( - num_atoms * map_elem_electrons[str(el)] for el, num_atoms in comp.items() - ) - - return n_electrons - (structure.charge if self.use_structure_charge else 0) - - def _get_previous( # TODO adapt this for JDFTx - self, structure: Structure = None, prev_dir: str | Path = None - ) -> tuple: - """Load previous calculation outputs and decide which structure to use.""" - if structure is None and prev_dir is None: - raise ValueError("Either structure or prev_dir must be set") - - prev_incar = {} - prev_structure = None - vasprun = None - outcar = None - bandgap = None - ispin = None - if prev_dir: - vasprun, outcar = get_vasprun_outcar(prev_dir) - - path_prev_dir = Path(prev_dir) - - # CONTCAR is already renamed POSCAR - contcars = list(glob.glob(str(path_prev_dir / "POSCAR*"))) - contcar_file_fullpath = str(path_prev_dir / "POSCAR") - contcar_file = ( - contcar_file_fullpath - if contcar_file_fullpath in contcars - else max(contcars) - ) - contcar = Poscar.from_file(contcar_file) - - if vasprun.efermi is None: - # VASP doesn't output efermi in vasprun if IBRION = 1 - vasprun.efermi = outcar.efermi - - bs = vasprun.get_band_structure(efermi="smart") - prev_incar = vasprun.incar - # use structure from CONTCAR as it is written to greater - # precision than in the vasprun - prev_structure = contcar.structure - bandgap = 0 if bs.is_metal() else bs.get_band_gap()["energy"] - - if self.auto_ispin: - # turn off spin when magmom for every site is smaller than 0.02. - ispin = _get_ispin(vasprun, outcar) - - structure = structure if structure is not None else prev_structure - structure = self._get_structure(structure) - - return structure, prev_inputs - - def _get_structure(self, structure: Structure) -> Structure: - """Get the standardized structure.""" - for site in structure: - if "magmom" in site.properties and isinstance( - site.properties["magmom"], Magmom - ): - # required to fix bug in get_valid_magmom_struct - site.properties["magmom"] = list(site.properties["magmom"]) - - if self.sort_structure: - structure = structure.get_sorted_structure() - - if self.validate_magmom: - get_valid_magmom_struct(structure, spin_mode="auto", inplace=True) - return structure - - def _get_jdftxinputs( - self, - structure: Structure=None, - kpoints: Kpoints=None, - incar_updates: dict=None, # ignore this for now - ) -> JDFTXInfile: - """Get the JDFTx input file object""" - default_inputs = dict(self.config_dict) - - # generate incar - print(default_inputs) - - - jdftxinputs = JDFTXInfile.from_dict(default_inputs) - - return jdftxinputs - - def _get_kpoints( - self, - structure: Structure, - kpoints_updates: dict[str, Any] | None, - kspacing: float | None, - bandgap: float | None, - ) -> Kpoints | None: - """Get the kpoints file.""" - kpoints_updates = kpoints_updates or {} - - # use user setting if set otherwise default to base config settings - if self.user_kpoints_settings != {}: - kconfig = deepcopy(self.user_kpoints_settings) - else: - # apply updates to k-points config - kconfig = deepcopy(self.config_dict.get("KPOINTS", {})) - kconfig.update(kpoints_updates) - - # Return None if KSPACING is set and no other user k-points settings have been - # specified, because this will cause VASP to generate the kpoints automatically - if kspacing and not self.user_kpoints_settings: - return None - - if isinstance(kconfig, Kpoints): - return kconfig - - explicit = ( - kconfig.get("explicit") - or len(kconfig.get("added_kpoints", [])) > 0 - or "zero_weighted_reciprocal_density" in kconfig - or "zero_weighted_line_density" in kconfig + return JdftxInputSet( + jdftxinput=jdftxinput, jdftxstructure=jdftx_structure ) - # handle length generation first as this doesn't support any additional options - if kconfig.get("length"): - if explicit: - raise ValueError( - "length option cannot be used with explicit k-point generation, " - "added_kpoints, or zero weighted k-points." - ) - # If length is in kpoints settings use Kpoints.automatic - return Kpoints.automatic(kconfig["length"]) - - base_kpoints = None - if kconfig.get("line_density"): - # handle line density generation - kpath = HighSymmKpath(structure, **kconfig.get("kpath_kwargs", {})) - frac_k_points, k_points_labels = kpath.get_kpoints( - line_density=kconfig["line_density"], coords_are_cartesian=False - ) - base_kpoints = Kpoints( - comment="Non SCF run along symmetry lines", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(frac_k_points), - kpts=frac_k_points, - labels=k_points_labels, - kpts_weights=[1] * len(frac_k_points), - ) - elif kconfig.get("grid_density") or kconfig.get("reciprocal_density"): - # handle regular weighted k-point grid generation - if kconfig.get("grid_density"): - base_kpoints = Kpoints.automatic_density( - structure, int(kconfig["grid_density"]), self.force_gamma - ) - elif kconfig.get("reciprocal_density"): - if ( - bandgap == 0 - and kconfig.get("reciprocal_density_metal") - and self.auto_metal_kpoints - ): - density = kconfig["reciprocal_density_metal"] - else: - density = kconfig["reciprocal_density"] - base_kpoints = Kpoints.automatic_density_by_vol( - structure, density, self.force_gamma - ) - if explicit: - sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - mesh = sga.get_ir_reciprocal_mesh(base_kpoints.kpts[0]) - base_kpoints = Kpoints( - comment="Uniform grid", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(mesh), - kpts=[i[0] for i in mesh], - kpts_weights=[i[1] for i in mesh], - ) - else: - # if not explicit that means no other options have been specified - # so we can return the k-points as is - return base_kpoints - - zero_weighted_kpoints = None - if kconfig.get("zero_weighted_line_density"): - # zero_weighted k-points along line mode path - kpath = HighSymmKpath(structure) - frac_k_points, k_points_labels = kpath.get_kpoints( - line_density=kconfig["zero_weighted_line_density"], - coords_are_cartesian=False, - ) - zero_weighted_kpoints = Kpoints( - comment="Hybrid run along symmetry lines", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(frac_k_points), - kpts=frac_k_points, - labels=k_points_labels, - kpts_weights=[0] * len(frac_k_points), - ) - elif kconfig.get("zero_weighted_reciprocal_density"): - zero_weighted_kpoints = Kpoints.automatic_density_by_vol( - structure, kconfig["zero_weighted_reciprocal_density"], self.force_gamma - ) - sga = SpacegroupAnalyzer(structure, symprec=self.symprec) - mesh = sga.get_ir_reciprocal_mesh(zero_weighted_kpoints.kpts[0]) - zero_weighted_kpoints = Kpoints( - comment="Uniform grid", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(mesh), - kpts=[i[0] for i in mesh], - kpts_weights=[0 for i in mesh], - ) - added_kpoints = None - if kconfig.get("added_kpoints"): - added_kpoints = Kpoints( - comment="Specified k-points only", - style=Kpoints.supported_modes.Reciprocal, - num_kpts=len(kconfig.get("added_kpoints")), - kpts=kconfig.get("added_kpoints"), - labels=["user-defined"] * len(kconfig.get("added_kpoints")), - kpts_weights=[0] * len(kconfig.get("added_kpoints")), - ) - - if base_kpoints and not (added_kpoints or zero_weighted_kpoints): - return base_kpoints - if added_kpoints and not (base_kpoints or zero_weighted_kpoints): - return added_kpoints - - # do some sanity checking - if "line_density" in kconfig and zero_weighted_kpoints: - raise ValueError( - "Cannot combined line_density and zero weighted k-points options" - ) - if zero_weighted_kpoints and not base_kpoints: - raise ValueError( - "Zero weighted k-points must be used with reciprocal_density or " - "grid_density options" - ) - if not (base_kpoints or zero_weighted_kpoints or added_kpoints): - raise ValueError( - "Invalid k-point generation algo. Supported Keys are 'grid_density' " - "for Kpoints.automatic_density generation, 'reciprocal_density' for " - "KPoints.automatic_density_by_vol generation, 'length' for " - "Kpoints.automatic generation, 'line_density' for line mode generation," - " 'added_kpoints' for specific k-points to include, " - " 'zero_weighted_reciprocal_density' for a zero weighted uniform mesh," - " or 'zero_weighted_line_density' for a zero weighted line mode mesh." - ) - - return _combine_kpoints(base_kpoints, zero_weighted_kpoints, added_kpoints) - - def _kspacing(self, incar_updates: dict[str, Any]) -> float | None: - """Get KSPACING value based on the config dict, updates and user settings.""" - key = "KSPACING" - return self.user_incar_settings.get( - key, incar_updates.get(key, self.config_dict["INCAR"].get(key)) - ) From 67d43dbf16f8dccd93e6cbf0abfd3495d23928b6 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 3 Sep 2024 12:58:45 -0600 Subject: [PATCH 009/203] empty init --- tests/jdftx/__init__.py | 0 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 tests/jdftx/__init__.py diff --git a/tests/jdftx/__init__.py b/tests/jdftx/__init__.py new file mode 100644 index 0000000000..e69de29bb2 From 8631a3cbce3dd27d0347de3a13c4a74bc319684d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 3 Sep 2024 13:00:09 -0600 Subject: [PATCH 010/203] empty init - these testchecks will have to be migrated over to pymatgen once the io functions are migrated there --- tests/jdftx/io/__init__.py | 1 + 1 file changed, 1 insertion(+) create mode 100644 tests/jdftx/io/__init__.py diff --git a/tests/jdftx/io/__init__.py b/tests/jdftx/io/__init__.py new file mode 100644 index 0000000000..78c965e013 --- /dev/null +++ b/tests/jdftx/io/__init__.py @@ -0,0 +1 @@ +# these testchecks will have to be migrated over to pymatgen once the io functions are migrated there \ No newline at end of file From 2836896a69e108e3748d27356aaa7d0d11da6101 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 3 Sep 2024 13:38:00 -0600 Subject: [PATCH 011/203] example files to use for io testchecking --- tests/jdftx/io/example_files/CO.in | 48 ++ tests/jdftx/io/example_files/input-simple1.in | 29 + tests/jdftx/io/example_files/input-simple2.in | 13 + tests/jdftx/io/example_files/jdftx.out | 711 ++++++++++++++++++ 4 files changed, 801 insertions(+) create mode 100644 tests/jdftx/io/example_files/CO.in create mode 100644 tests/jdftx/io/example_files/input-simple1.in create mode 100644 tests/jdftx/io/example_files/input-simple2.in create mode 100644 tests/jdftx/io/example_files/jdftx.out diff --git a/tests/jdftx/io/example_files/CO.in b/tests/jdftx/io/example_files/CO.in new file mode 100644 index 0000000000..fde309e5af --- /dev/null +++ b/tests/jdftx/io/example_files/CO.in @@ -0,0 +1,48 @@ +#Testing JDFTx input file for CO molecule. Intended to test input parsers + +lattice \ +18.897261 0.000000 0.000000 \ +0.000000 18.897261 0.000000 \ +0.000000 0.000000 18.897261 + +dump-name $VAR +initial-state $VAR +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20 100 +elec-n-bands 15 +kpoint-folding 1 1 1 +electronic-minimize nIterations 100 energyDiffThreshold 1e-07 +elec-smearing Fermi 0.001 +spintype z-spin +core-overlap-check none +converge-empty-states yes +latt-move-scale 0 0 0 +symmetries none +fluid LinearPCM +pcm-variant CANDLE +fluid-solvent H2O +fluid-cation Na+ 0.5 +fluid-anion F- 0.5 +vibrations useConstraints no rotationSym no +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS + +coords-type Cartesian +ion O -0.235981 -0.237621 2.242580 1 +ion C -0.011521 -0.011600 0.109935 1 + +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +coulomb-interaction Periodic +dump End Forces +dump End Ecomponents diff --git a/tests/jdftx/io/example_files/input-simple1.in b/tests/jdftx/io/example_files/input-simple1.in new file mode 100644 index 0000000000..218ee372c8 --- /dev/null +++ b/tests/jdftx/io/example_files/input-simple1.in @@ -0,0 +1,29 @@ + +elec-cutoff 30 100 +#fix-electron-density jdft.$VAR +include input-simple2.in +#van-der-waals D3 + +#lcao-params 10 +spintype no-spin + +elec-n-bands 34 +converge-empty-states yes + +#elec-ex-corr gga-PBE + +dump-only +dump End State +dump End eigenvals + +lattice \ + 10 0.5 0 \ + 0 11 0 \ + 0 1 12 + +ion C 0.5 0.5 0.6 v 0.1 0.2 0.3 0 +ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 +ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 +ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 +ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 + diff --git a/tests/jdftx/io/example_files/input-simple2.in b/tests/jdftx/io/example_files/input-simple2.in new file mode 100644 index 0000000000..04bf8fc457 --- /dev/null +++ b/tests/jdftx/io/example_files/input-simple2.in @@ -0,0 +1,13 @@ + +electronic-scf nIterations 100 verbose yes + +symmetry-matrix \ +1 0 0 \ +0 1 0 \ +0 0 1 \ +0 0 0 +symmetry-matrix \ +1 0 0 \ +0 -1 0 \ +0 1 -1 \ +0.5 0.5 0.5 diff --git a/tests/jdftx/io/example_files/jdftx.out b/tests/jdftx/io/example_files/jdftx.out new file mode 100644 index 0000000000..d6784a5436 --- /dev/null +++ b/tests/jdftx/io/example_files/jdftx.out @@ -0,0 +1,711 @@ + +*************** JDFTx 1.7.0 (git hash 6a6550a) *************** + +Start date and time: Sun Jan 7 22:51:08 2024 +Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in +Running on hosts (process indices): r103u13 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' +gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.73 +Run totals: 1 processes, 36 threads, 1 GPUs +Memory pool size: 12288 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check vector +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5 +davidson-band-ratio 1.1 +density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ + Complete \ + Total \ + OrthoOrbital Pt 1 s \ + OrthoOrbital Pt 1 p \ + OrthoOrbital Pt 1 d \ + OrthoOrbital Pt 2 s \ + OrthoOrbital Pt 2 p \ + OrthoOrbital Pt 2 d \ + OrthoOrbital Pt 3 s \ + OrthoOrbital Pt 3 p \ + OrthoOrbital Pt 3 d \ + OrthoOrbital Pt 4 s \ + OrthoOrbital Pt 4 p \ + OrthoOrbital Pt 4 d \ + OrthoOrbital Pt 5 s \ + OrthoOrbital Pt 5 p \ + OrthoOrbital Pt 5 d \ + OrthoOrbital Pt 6 s \ + OrthoOrbital Pt 6 p \ + OrthoOrbital Pt 6 d \ + OrthoOrbital Pt 7 s \ + OrthoOrbital Pt 7 p \ + OrthoOrbital Pt 7 d \ + OrthoOrbital Pt 8 s \ + OrthoOrbital Pt 8 p \ + OrthoOrbital Pt 8 d \ + OrthoOrbital Pt 9 s \ + OrthoOrbital Pt 9 p \ + OrthoOrbital Pt 9 d \ + OrthoOrbital Pt 10 s \ + OrthoOrbital Pt 10 p \ + OrthoOrbital Pt 10 d \ + OrthoOrbital Pt 11 s \ + OrthoOrbital Pt 11 p \ + OrthoOrbital Pt 11 d \ + OrthoOrbital Pt 12 s \ + OrthoOrbital Pt 12 p \ + OrthoOrbital Pt 12 d \ + OrthoOrbital Pt 13 s \ + OrthoOrbital Pt 13 p \ + OrthoOrbital Pt 13 d \ + OrthoOrbital Pt 14 s \ + OrthoOrbital Pt 14 p \ + OrthoOrbital Pt 14 d \ + OrthoOrbital Pt 15 s \ + OrthoOrbital Pt 15 p \ + OrthoOrbital Pt 15 d \ + OrthoOrbital Pt 16 s \ + OrthoOrbital Pt 16 p \ + OrthoOrbital Pt 16 d +dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors +dump Ionic State EigStats Ecomponents +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdft.$VAR +elec-cutoff 30 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-n-bands 174 +elec-smearing MP1 0.00367493 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 200 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 10.457499819964989 5.228749909982495 0.000000000000000 \ + 0.000000000000000 9.056460504160873 0.000000000000000 \ + 0.000000000000001 0.000000000000001 44.023042120134328 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.00367493 +pcm-variant GLSSA13 +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 +wavefunction lcao + + + +---------- Setting up symmetries ---------- + +Found 24 point-group symmetries of the bravais lattice +Found 48 space-group symmetries with basis +Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 44.023 ] +unit cell volume = 4169.33 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -1.36481e-17 -7.87973e-18 0.142725 ] +Minimum fftbox size, Smin = [ 52 52 220 ] +Chosen fftbox size, S = [ 54 54 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': + 'Pt' pseudopotential, 'PBE' functional + Generated using ONCVPSP code by D. R. Hamann + Author: Martin Schlipf and Francois Gygi Date: 150915. + 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 + Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. + 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 + 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 + 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 + 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. + Core radius for overlap checks: 2.59 bohrs. + Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. + +Initialized 1 species with 16 total atoms. + +Folded 1 k-points by 6x6x1 to 36 k-points. + +---------- Setting up k-points, bands, fillings ---------- +Reduced to 7 k-points under symmetry. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 288.000000 nBands: 174 nStates: 7 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 32731.361 , ideal nbasis = 32722.185 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 6 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 62.745 31.3725 0 ] +[ 0 54.3388 0 ] +[ 6e-15 6e-15 44.023 ] + +---------- Setting up coulomb interaction ---------- +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 88.0461 ] +unit cell volume = 8338.66 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -6.82405e-18 -3.93986e-18 0.0713625 ] +Chosen fftbox size, S = [ 54 54 448 ] +Integer grid location selected as the embedding center: + Grid: [ 27 27 112 ] + Lattice: [ 0.5 0.5 0.5 ] + Cartesian: [ 7.84312 4.52823 22.0115 ] +Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. +Initialized slab truncation along lattice direction 001 + +---------- Setting up 2D ewald sum ---------- +Optimum gaussian width for ewald sums = 5.805582 bohr. +Real space sums over 289 unit cells with max indices [ 8 8 0 ] +Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Note: number of bands (174) exceeds available atomic orbitals (160) +Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) + FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 +LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. + FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 +LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 +LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. + FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 +LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 +LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. + FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 +LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 + FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 +LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 +LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. + FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 +LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 + FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 +LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. + FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 +LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 +LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. + FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 +LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 + FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 +LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 36.37 + + +-------- Electronic minimization ----------- + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 + FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.637 +ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 + FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.634 +ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. + FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 + FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.441 +ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. + FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.617 +ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 + FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 + FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.412 +ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. + FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 + FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.403 +ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 + FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.363 +ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 + FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.542 +ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 + FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.501 +ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 + FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.712 +ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 + FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 + FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.957 +ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 + FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.767 +ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 + FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 + FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.798 +ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 + FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 + FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.743 +ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 + FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.951 +ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 + FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 + FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.89 +ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 + FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.608 +ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 + FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.875 +ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 + FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.651 +ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 + FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 + FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.742 +ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 + FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.923 +ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 + FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.74 +ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 + FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 + FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 + FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.682 +ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 + FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.534 +ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 + FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.695 +ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 + FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.509 +ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 + FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.807 +ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 + FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.595 +ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 + FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.995 +ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 + FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.75 +ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 + FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.16 +ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 + FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.827 +ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 + FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.999 +ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 + FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.777 +ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 + FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.838 +ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 + FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.684 +ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 + FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 + FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.578 +ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 + FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.747 +ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 + FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 + FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.862 +ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 + FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 + FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 + FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.751 +ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 + FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 + FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.814 +ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 + FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.949 +ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 + FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.737 +ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 + FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.842 +ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 + FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.647 +ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 + FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.817 +ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 + FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.596 +ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 + FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.915 +ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 + FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.656 +ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 + FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.909e-03 + +# Ionic positions in lattice coordinates: +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 + +# Forces in Lattice coordinates: +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 +force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 +force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 + +# Energy components: + Eewald = -16901.4696647211094387 + EH = -15284.4385436602351547 + Eloc = 29663.3545152997867262 + Enl = 174.1667582919756114 + Epulay = 0.0000125227478554 + Exc = -185.5577583222759870 + KE = 593.1822417205943339 +------------------------------------- + Etot = -1940.7624388685162558 + TS = -0.0001776512106456 +------------------------------------- + F = -1940.7622612173056496 + + +Dumping 'jdft.fillings' ... done +Dumping 'jdft.wfns' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.Ecomponents' ... done +IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 + + +Dumping 'jdft.ionpos' ... done +Dumping 'jdft.lattice' ... done +Dumping 'jdft.n' ... done +Dumping 'jdft.tau' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.bandProjections' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.sym' ... done +Dumping 'jdft.kPts' ... done +Dumping 'jdft.kMap' ... done +Dumping 'jdft.Gvectors' ... done +Dumping 'jdft.dos' ... done. +End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) +Done! + +PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total +PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total +PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total +PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total +PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total +PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total +PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total +PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total +PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total +PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total +PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total +PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total +PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total +PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total +PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total +PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total +PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total + +MEMUSAGE: ColumnBundle 2.625438 GB +MEMUSAGE: complexScalarField 0.019466 GB +MEMUSAGE: complexScalarFieldTilde 0.009733 GB +MEMUSAGE: IndexArrays 0.016381 GB +MEMUSAGE: matrix 0.044498 GB +MEMUSAGE: misc 0.046739 GB +MEMUSAGE: RealKernel 0.002455 GB +MEMUSAGE: ScalarField 0.048666 GB +MEMUSAGE: ScalarFieldTilde 0.053924 GB +MEMUSAGE: Total 2.761955 GB \ No newline at end of file From e1bc816419a8b82636e1d91d8818925f43084359 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Tue, 3 Sep 2024 16:19:58 -0600 Subject: [PATCH 012/203] Jobs.py uses Custodian's Job class and should be stored there when ready. It takes a .in file and runs the jdftx calculation using a command (Docker command is used atm) and outputs an out file and any requested output. Example and testing are in sample-move-later folder. --- src/atomate2/jdftx/jobs/base.py | 14 +-- src/atomate2/jdftx/jobs/core.py | 2 +- src/atomate2/jdftx/jobs/jobs.py | 100 ++++++++++++++++++ .../jdftx/jobs/sample-move-later/Dockerfile | 21 ++++ .../jobs/sample-move-later/input-tutorial.in | 27 +++++ .../jdftx/jobs/sample-move-later/test_run.py | 13 +++ 6 files changed, 170 insertions(+), 7 deletions(-) create mode 100644 src/atomate2/jdftx/jobs/jobs.py create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/Dockerfile create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/test_run.py diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index c0b6e5c126..a7f642b29c 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -21,9 +21,9 @@ from atomate2 import SETTINGS from atomate2.common.files import gzip_output_folder +from atomate2.jdftx.sets.base import JdftxInputGenerator from atomate2.vasp.files import copy_vasp_outputs, write_vasp_input_set from atomate2.vasp.run import run_vasp, should_stop_children -from atomate2.jdftx.sets.base import JdftxInputGenerator if TYPE_CHECKING: from pymatgen.core import Structure @@ -36,7 +36,7 @@ or which("chargemol") ) -_DATA_OBJECTS = [ # TODO just store trajectory +_DATA_OBJECTS = [ # TODO just store trajectory BandStructure, BandStructureSymmLine, DOS, @@ -53,7 +53,7 @@ # Input files. Partially from https://www.vasp.at/wiki/index.php/Category:Input_files # Exclude those that are also outputs -_INPUT_FILES = [ # TODO implement file names from Jacob +_INPUT_FILES = [ # TODO implement file names from Jacob "DYNMATFULL", "ICONST", "INCAR", @@ -68,7 +68,7 @@ ] # Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files -_OUTPUT_FILES = [ # TODO implement file names from Jacob +_OUTPUT_FILES = [ # TODO implement file names from Jacob "AECCAR0", "AECCAR1", "AECCAR2", @@ -180,7 +180,9 @@ class BaseVaspMaker(Maker): """ name: str = "base vasp job" - input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) + input_set_generator: JdftxInputGenerator = field( + default_factory=JdftxInputGenerator + ) write_input_set_kwargs: dict = field(default_factory=dict) copy_vasp_kwargs: dict = field(default_factory=dict) run_vasp_kwargs: dict = field(default_factory=dict) @@ -288,4 +290,4 @@ def get_vasp_task_document(path: Path | str, **kwargs) -> TaskDoc: kwargs.setdefault("store_volumetric_data", SETTINGS.VASP_STORE_VOLUMETRIC_DATA) - return TaskDoc.from_directory(path, **kwargs) \ No newline at end of file + return TaskDoc.from_directory(path, **kwargs) diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index dd8b133155..a3f3ddbf84 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -1 +1 @@ -from pymatgen.io.core import \ No newline at end of file +from pymatgen.io.core import diff --git a/src/atomate2/jdftx/jobs/jobs.py b/src/atomate2/jdftx/jobs/jobs.py new file mode 100644 index 0000000000..50402b1540 --- /dev/null +++ b/src/atomate2/jdftx/jobs/jobs.py @@ -0,0 +1,100 @@ +"""This module implements basic kinds of jobs for JDFTx runs.""" + +import logging +import os +import subprocess + +from custodian.custodian import Job + +logger = logging.getLogger(__name__) + + +class JDFTxJob(Job): + """ + A basic JDFTx job. Runs whatever is in the working directory. + """ + + # If testing, use something like: + # job = JDFTxJob() + # job.run() # assumes input files already written to directory + + # Used Cp2kJob developed by Nick Winner as a template. + + def __init__( + self, + jdftx_cmd, + input_file="jdftx.in", + output_file="jdftx.out", + stderr_file="std_err.txt", + ) -> None: + """ + This constructor is necessarily complex due to the need for + flexibility. For standard kinds of runs, it's often better to use one + of the static constructors. The defaults are usually fine too. + + Args: + jdftx_cmd (str): Command to run JDFTx as a string. + input_file (str): Name of the file to use as input to JDFTx + executable. Defaults to "input.in" + output_file (str): Name of file to direct standard out to. + Defaults to "jdftx.out". + stderr_file (str): Name of file to direct standard error to. + Defaults to "std_err.txt". + """ + self.jdftx_cmd = jdftx_cmd + self.input_file = input_file + self.output_file = output_file + self.stderr_file = stderr_file + + def setup(self, directory="./") -> None: + """ + No setup required. + """ + pass + + def run(self, directory="./"): + """ + Perform the actual JDFTx run. + + Returns: + (subprocess.Popen) Used for monitoring. + """ + cmd = self.jdftx_cmd + " -i " + self.input_file + logger.info(f"Running {cmd}") + with ( + open(os.path.join(directory, self.output_file), "w") as f_std, + open(os.path.join(directory, self.stderr_file), "w", buffering=1) as f_err, + ): + result = subprocess.run([cmd], cwd=directory, stdout=f_std, stderr=f_err, shell=True) + + # Review the return code + if result.returncode == 0: + logger.info(f"Command executed successfully with return code {result.returncode}.") + else: + logger.error(f"Command failed with return code {result.returncode}.") + # Optionally, you can log or print additional information here + with open(os.path.join(directory, self.stderr_file), 'r') as f_err: + error_output = f_err.read() + logger.error(f"Standard Error Output:\n{error_output}") + + return result + + # use line buffering for stderr + # return subprocess.run([cmd], cwd=directory, stdout=f_std, stderr=f_err, shell=True) + + + def postprocess(self, directory="./") -> None: + """No post-processing required.""" + pass + + def terminate(self, directory="./") -> None: + """Terminate JDFTx.""" + # This will kill any running process with "jdftx" in the name, + # this might have unintended consequences if running multiple jdftx processes + # on the same node. + for cmd in self.jdftx_cmd: + if "jdftx" in cmd: + try: + os.system(f"killall {cmd}") + except Exception: + pass \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile b/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile new file mode 100644 index 0000000000..b61cc1ced9 --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile @@ -0,0 +1,21 @@ +# install Docker +# run "docker build . -t jdftx" from directory containing Dockefile + +FROM ubuntu:24.04 + +RUN apt-get -y update && apt-get -y --no-install-recommends install g++ cmake libgsl0-dev libopenmpi-dev openmpi-bin libfftw3-dev libatlas-base-dev liblapack-dev wget unzip ca-certificates make && \ + cd /root && \ + wget https://github.com/shankar1729/jdftx/archive/refs/heads/master.zip && unzip master.zip && rm master.zip && \ + cd jdftx-master && mkdir build && cd build && \ + cmake ../jdftx && make all && make install && \ +# make test && \ + cd /root && rm -rf /root/jdftx-master && \ + echo 'export PATH="$PATH:/usr/local/share/jdftx/scripts"' >> /root/.bashrc && mkdir /root/research + +WORKDIR /root/research + +#Use it like this: +#docker run -it --rm -v $PWD:/root/research jdftx + +#Or even better, put the following line at the end of your .bashrc and/or .zshrc so that you can just run 'jdftx' : +#function jdftx () { docker run -it --rm -v $PWD:/root/research jdftx ; } \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in b/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in new file mode 100644 index 0000000000..60d1a5214a --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in @@ -0,0 +1,27 @@ +# The input file is a list of commands, one per line +# The commands may appear in any order; group them to your liking +# Everything on a line after a # is treated as a comment and ignored +# Whitespace separates words; extra whitespace is ignored +# --------------- Water molecule example ---------------- + +# Set up the unit cell - each column is a bravais lattice vector in bohrs +# Hence this is a cubic box of side 10 bohr (Note that \ continues lines) +lattice \ + 10 0 0 \ + 0 10 0 \ + 0 0 10 + +elec-cutoff 20 100 #Plane-wave kinetic energy cutoff for wavefunctions and charge density in Hartrees + +# Specify the pseudopotentials (this defines species O and H): +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp + +# Specify coordinate system and atom positions: +coords-type cartesian #the other option is lattice (suitable for solids) +ion O 0.00 0.00 0.00 0 # The last 0 holds this atom fixed +ion H 0.00 1.13 +1.45 1 # while the 1 allows this one to move +ion H 0.00 1.13 -1.45 1 # during ionic minimization + +dump-name water.$VAR #Filename pattern for outputs +dump End Ecomponents ElecDensity #Output energy components and electron density at the end \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py new file mode 100644 index 0000000000..bb5a4d5a72 --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py @@ -0,0 +1,13 @@ +#!/usr/bin/env python + +# Optional for debugging, use via "pip install stackprinter" first: +import stackprinter +stackprinter.set_excepthook(style='darkbg2') + +# if running from directory containing jobs.py for testing, can also use "from jobs import JDFTxJob" +from atomate2.jdftx.jobs.jobs import JDFTxJob + +# assumes running this script from directory containing already-generated input files +# if input files are in a different directory, change "$PWD" below +job = JDFTxJob(jdftx_cmd="docker run -t --rm -v $PWD:/root/research jdftx jdftx", input_file="input-tutorial.in") +job.run() From 7ffb6f9ead96ebcd32261e495fa2bb60c9884f02 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 3 Sep 2024 16:34:44 -0600 Subject: [PATCH 013/203] first testcheck (putting a pin in this to deal with a greater problem) --- tests/jdftx/conftest.py | 10 ++++++++++ tests/jdftx/io/test_JDFTXOutfile.py | 10 ++++++++++ tests/jdftx/io/test_io | 0 tests/jdftx/jobs/__init__.py | 0 tests/jdftx/jobs/test_core.py | 0 tests/jdftx/sets/__init__.py | 0 tests/jdftx/sets/test_core.py | 19 +++++++++++++++++++ 7 files changed, 39 insertions(+) create mode 100644 tests/jdftx/conftest.py create mode 100644 tests/jdftx/io/test_JDFTXOutfile.py create mode 100644 tests/jdftx/io/test_io create mode 100644 tests/jdftx/jobs/__init__.py create mode 100644 tests/jdftx/jobs/test_core.py create mode 100644 tests/jdftx/sets/__init__.py create mode 100644 tests/jdftx/sets/test_core.py diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py new file mode 100644 index 0000000000..3b699a3419 --- /dev/null +++ b/tests/jdftx/conftest.py @@ -0,0 +1,10 @@ +import logging +import pytest +from typing import TYPE_CHECKING + +logger = logging.getLogger("atomate2") + + + + + diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py new file mode 100644 index 0000000000..c5c7fdb5c9 --- /dev/null +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -0,0 +1,10 @@ +from pathlib import Path +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from pytest import approx + +ex_files_dir = Path(__file__).parents[0] + +def test_JDFTXOutfile(): + filename = ex_files_dir / Path("jdftx.out") + jout = JDFTXOutfile.from_file(filename) + assert jout.Ecomponents["F"] == approx(-1940.762261217305650) diff --git a/tests/jdftx/io/test_io b/tests/jdftx/io/test_io new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/jobs/__init__.py b/tests/jdftx/jobs/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/sets/__init__.py b/tests/jdftx/sets/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py new file mode 100644 index 0000000000..dbcf4a8493 --- /dev/null +++ b/tests/jdftx/sets/test_core.py @@ -0,0 +1,19 @@ +import pytest +import os + +@pytest.mark.parametrize("deleteme", [ + ("delete this"), +]) +def test_input_generators(deleteme): + # from atomate2.jdftx.sets.core import ( + # RelaxSetGenerator, + # ) + # from atomate2.jdftx.sets.base import JdftxInputSet + + # gen = RelaxSetGenerator() + + print(deleteme) + assert len(deleteme) + + +assert True \ No newline at end of file From 403e2b546782b6f48dc98b483c8d09df4b072c1f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 3 Sep 2024 17:15:13 -0600 Subject: [PATCH 014/203] Changing reference to "data" module for outside references --- src/atomate2/jdftx/io/JDFTXOutfile.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 2e3f412a96..eb442d1957 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -4,7 +4,7 @@ import numpy as np from dataclasses import dataclass, field import scipy.constants as const -from data import atom_valence_electrons +from atomate2.jdftx.io.data import atom_valence_electrons from pymatgen.core import Structure From 9e3229fbfce8c0b397b83df546cdd5fa6b766ab7 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 3 Sep 2024 17:35:32 -0600 Subject: [PATCH 015/203] first working test --- tests/jdftx/io/test_JDFTXOutfile.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index c5c7fdb5c9..26f5eec532 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -1,10 +1,13 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile, HA2EV from pytest import approx -ex_files_dir = Path(__file__).parents[0] +ex_files_dir = Path(__file__).parents[0] / "example_files" def test_JDFTXOutfile(): filename = ex_files_dir / Path("jdftx.out") + print(filename) jout = JDFTXOutfile.from_file(filename) - assert jout.Ecomponents["F"] == approx(-1940.762261217305650) + assert jout.Ecomponents["F"] == approx(-1940.762261217305650*HA2EV) + +# test_JDFTXOutfile() From 87f70be60eb4c863958642cd047e5e03c9422892 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 12:28:04 -0600 Subject: [PATCH 016/203] moving known values to a comparison dict --- tests/jdftx/io/test_JDFTXOutfile.py | 82 +++++++++++++++++++++++++++-- 1 file changed, 78 insertions(+), 4 deletions(-) diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index 26f5eec532..fabfaaa08c 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -1,13 +1,87 @@ from pathlib import Path from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile, HA2EV from pytest import approx +import pytest ex_files_dir = Path(__file__).parents[0] / "example_files" -def test_JDFTXOutfile(): - filename = ex_files_dir / Path("jdftx.out") - print(filename) +known = { + "Nspin": 1, + "spintype": None, + "broadening_type": "MP1", + "broadening": 0.00367493*HA2EV, + "truncation_type": "slab", + "pwcut": 30*HA2EV, + "fftgrid": (54, 54, 224), + "kgrid": (6, 6, 1), + "Emin": -3.836283*HA2EV, + "HOMO": -0.212435*HA2EV, + "LUMO": -0.209424*HA2EV, + "Emax": 0.113409*HA2EV, + "Egap": 0.003011*HA2EV, + "is_metal": True, + "fluid": None, + "total_electrons": 288.0, + "Nbands": 288, + "Nat": 16, + "F": -1940.762261217305650*HA2EV, + "TS": -0.0001776512106456*HA2EV, + "Etot": -1940.7624388685162558*HA2EV, + "KE": 593.1822417205943339*HA2EV, + "Exc": -185.5577583222759870*HA2EV, + "Epulay": 0.0000125227478554*HA2EV, + "Enl": 174.1667582919756114*HA2EV, + "Eloc": 29663.3545152997867262*HA2EV, + "EH": -15284.4385436602351547*HA2EV, + "Eewald": -16901.4696647211094387*HA2EV, +} + +@pytest.mark.parametrize("filename", [ex_files_dir / Path("jdftx.out")]) +def test_JDFTXOutfile_fromfile(filename): + # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) - assert jout.Ecomponents["F"] == approx(-1940.762261217305650*HA2EV) + assert jout.Nspin == known["Nspin"] + assert jout.spintype is known["spintype"] + assert jout.broadening_type == known["broadening_type"] + assert jout.broadening == approx(known["broadening"]) + assert jout.truncation_type == known["truncation_type"] + assert jout.pwcut == approx(known["pwcut"]) + # Don't bully me, I'm testing this way incase we flip-flop between lists and tuples + for i in range(3): + assert jout.fftgrid[i] == known["fftgrid"][i] + for i in range(3): + assert jout.kgrid[i] == known["kgrid"][i] + assert jout.Emin == approx(known["Emin"]) + assert jout.HOMO == approx(known["HOMO"]) + assert jout.EFermi == approx(known["EFermi"]) + assert jout.LUMO == approx(known["LUMO"]) + assert jout.Emax == approx(known["Emax"]) + assert jout.Egap == approx(known["Egap"]) + # TODO: filling tests + # assert jout.HOMO_filling == approx(None) + # assert jout.LUMO_filling == approx(None) + assert jout.is_metal == known["is_metal"] + assert jout.fluid == known["fluid"] + # + assert jout.total_electrons == approx(known["total_electrons"]) + assert jout.Nbands == known["Nbands"] + # + assert jout.Nat == known["Nat"] + for listlike in ( + jout.atom_coords, jout.atom_coords_final, jout.atom_coords_initial, + jout.atom_elements, jout.atom_elements_int + ): + assert len(listlike) == known["Nat"] + assert jout.Ecomponents["F"] == approx(known["F"]) + assert jout.Ecomponents["TS"] == approx(known["TS"]) + assert jout.Ecomponents["Etot"] == approx(known["Etot"]) + assert jout.Ecomponents["KE"] == approx(known["KE"]) + assert jout.Ecomponents["Exc"] == approx(known["Exc"]) + assert jout.Ecomponents["Epulay"] == approx(known["Epulay"]) + assert jout.Ecomponents["Enl"] == approx(known["Enl"]) + assert jout.Ecomponents["Eloc"] == approx(known["Eloc"]) + assert jout.Ecomponents["EH"] == approx(known["EH"]) + assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) + # test_JDFTXOutfile() From faf07f88dfaf307c66230ef9c115cb7db8539a23 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 12:37:01 -0600 Subject: [PATCH 017/203] updates --- tests/jdftx/io/test_JDFTXOutfile.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index fabfaaa08c..f4befb2ea1 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -2,6 +2,7 @@ from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile, HA2EV from pytest import approx import pytest +from typing import ex_files_dir = Path(__file__).parents[0] / "example_files" @@ -16,6 +17,7 @@ "kgrid": (6, 6, 1), "Emin": -3.836283*HA2EV, "HOMO": -0.212435*HA2EV, + "EFermi": -0.209509*HA2EV, "LUMO": -0.209424*HA2EV, "Emax": 0.113409*HA2EV, "Egap": 0.003011*HA2EV, @@ -37,7 +39,7 @@ } @pytest.mark.parametrize("filename", [ex_files_dir / Path("jdftx.out")]) -def test_JDFTXOutfile_fromfile(filename): +def test_JDFTXOutfile_fromfile(filename,): # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) assert jout.Nspin == known["Nspin"] From 415c4287d11760d9fd481211760b66f1dda8166c Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Wed, 4 Sep 2024 14:35:06 -0600 Subject: [PATCH 018/203] Addede schemas and new JDFTXOutfile methods --- .../jdftx/emmet/core/jdftx/calculation.py | 25 +- src/atomate2/jdftx/emmet/jdftx_tasks.py | 308 +- src/atomate2/jdftx/io/JDFTXOutfile.py | 121 +- src/atomate2/jdftx/io/example-read-out.py | 18 +- src/atomate2/jdftx/io/latticeminimize.out | 6576 +++++++++++++++++ 5 files changed, 6853 insertions(+), 195 deletions(-) create mode 100644 src/atomate2/jdftx/io/latticeminimize.out diff --git a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py index 627e0945fa..d3df6e859a 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py +++ b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py @@ -108,12 +108,12 @@ class CalculationOutput(BaseModel): @classmethod def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": """ - Create a QChem output document from a QCOutput object. + Create a JDFTx output document from a JDFTXOutfile object. Parameters ---------- - qcoutput - A QCOutput object. + jdftxoutput + A JDFTXOutfile object. Returns -------- @@ -121,8 +121,12 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": The output document. """ optimized_structure = jdftxoutput.structure + electronic_output = jdftxoutput.electronic_output + return cls( structure=optimized_structure, + Ecomponents=jdftxoutput.Ecomponents, + **electronic_output, ) @@ -131,20 +135,17 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": class Calculation(BaseModel): - """Full QChem calculation inputs and outputs.""" + """Full JDFTx calculation inputs and outputs.""" - dir_name: str = Field(None, description="The directory for this QChem calculation") - qchem_version: str = Field( - None, description="QChem version used to perform the current calculation" - ) - has_qchem_completed: Union[QChemStatus, bool] = Field( - None, description="Whether QChem calculated the calculation successfully" + dir_name: str = Field(None, description="The directory for this JDFTx calculation") + has_jdftx_completed: Union[QChemStatus, bool] = Field( + None, description="Whether JDFTx calculated the calculation successfully" ) input: CalculationInput = Field( - None, description="QChem input settings for the calculation" + None, description="JDFTx input settings for the calculation" ) output: CalculationOutput = Field( - None, description="The QChem calculation output document" + None, description="The JDFTx calculation output document" ) completed_at: str = Field( None, description="Timestamp for when the calculation was completed" diff --git a/src/atomate2/jdftx/emmet/jdftx_tasks.py b/src/atomate2/jdftx/emmet/jdftx_tasks.py index be3784e206..98571d7ee5 100644 --- a/src/atomate2/jdftx/emmet/jdftx_tasks.py +++ b/src/atomate2/jdftx/emmet/jdftx_tasks.py @@ -108,39 +108,38 @@ class CustodianDoc(BaseModel): ) -# AnalysisDoc? Is there a scope for AnalysisDoc in QChem? - - class TaskDoc(StructureMetadata): """ Calculation-level details about JDFTx calculations """ dir_name: Optional[Union[str, Path]] = Field( - None, description="The directory for this QChem task" + None, description="The directory for this JDFTx task" ) state: Optional[JDFTxStatus] = Field( - None, description="State of this QChem calculation" - ) - - calcs_reversed: Optional[List[Calculation]] = Field( - None, - title="Calcs reversed data", - description="Detailed data for each QChem calculation contributing to the task document.", + None, description="State of this JDFTx calculation" ) task_type: Optional[Union[CalcType, TaskType]] = Field( - None, description="the type of QChem calculation" + None, description="the type of JDFTx calculation" ) + # implemented in VASP and Qchem. Do we need this? + # it keeps a list of all calculations in a given task. + # calcs_reversed: Optional[List[Calculation]] = Field( + # None, + # title="Calcs reversed data", + # description="Detailed data for each JDFTx calculation contributing to the task document.", + # ) + orig_inputs: Optional[Union[CalculationInput, Dict[str, Any]]] = Field( {}, description="Summary of the original Q-Chem inputs" ) input: Optional[InputDoc] = Field( None, - description="The input molecule and calc parameters used to generate the current task document.", + description="The input structure and calc parameters used to generate the current task document.", ) output: Optional[OutputDoc] = Field( @@ -148,34 +147,10 @@ class TaskDoc(StructureMetadata): description="The exact set of output parameters used to generate the current task document.", ) - # TODO: Implement entry dict - - custodian: Optional[List[CustodianDoc]] = Field( - None, - title="Calcs reversed data", - description="Detailed custodian data for each QChem calculation contributing to the task document.", - ) - - critic2: Optional[Dict[str, Any]] = Field( - None, description="Outputs from the critic2 calculation if performed" - ) - - custom_smd: Optional[Union[str, Dict[str, Any]]] = Field( - None, - description="The seven solvent parameters necessary to define a custom_smd model", - ) - - additional_fields: Optional[Dict[str, Any]] = Field( - None, description="Any miscellaneous fields passed to the pydantic model" - ) - - # TODO some sort of @validator s if necessary - @classmethod def from_directory( cls: Type[_T], dir_name: Union[Path, str], - validate_lot: bool = True, store_additional_json: bool = True, additional_fields: Dict[str, Any] = None, **qchem_calculation_kwargs, @@ -187,9 +162,6 @@ def from_directory( ---------- dir_name The path to the folder containing the calculation outputs. - validate_lot - Flag for matching the basis and functional with the list of functionals consistent with MPCules. - Defaults to True. Change to False if you want to create a TaskDoc with other basis sets and functionals. store_additional_json Whether to store additional json files in the calculation directory. additional_fields @@ -200,62 +172,64 @@ def from_directory( Returns ------- - QChemTaskDoc - A task document for the calculation + TaskDoc + A task document for the JDFTx calculation """ logger.info(f"Getting task doc in: {dir_name}") additional_fields = {} if additional_fields is None else additional_fields dir_name = Path(dir_name) - task_files = _find_qchem_files(dir_name) - - if len(task_files) == 0: - raise FileNotFoundError("No JDFTx files found!") - - critic2 = {} - custom_smd = {} - calcs_reversed = [] - for task_name, files in task_files.items(): - if task_name == "orig": - continue - else: - calc_doc = Calculation.from_qchem_files( - dir_name, - task_name, - **files, - **qchem_calculation_kwargs, - validate_lot=validate_lot, - ) - calcs_reversed.append(calc_doc) + # task_files = _find_qchem_files(dir_name) + + # if len(task_files) == 0: + # raise FileNotFoundError("No JDFTx files found!") + + ### all logic for calcs_reversed ### + # critic2 = {} + # custom_smd = {} + # calcs_reversed = [] + # for task_name, files in task_files.items(): + # if task_name == "orig": + # continue + # else: + # calc_doc = Calculation.from_qchem_files( + # dir_name, + # task_name, + # **files, + # **qchem_calculation_kwargs, + # ) + # calcs_reversed.append(calc_doc) # all_qchem_objects.append(qchem_objects) # Lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match - calcs_reversed.reverse() + # calcs_reversed.reverse() # all_qchem_objects.reverse() - custodian = _parse_custodian(dir_name) - additional_json = None - if store_additional_json: - additional_json = _parse_additional_json(dir_name) - for key, _ in additional_json.items(): - if key == "processed_critic2": - critic2["processed"] = additional_json["processed_critic2"] - elif key == "cpreport": - critic2["cp"] = additional_json["cpreport"] - elif key == "YT": - critic2["yt"] = additional_json["yt"] - elif key == "bonding": - critic2["bonding"] = additional_json["bonding"] - elif key == "solvent_data": - custom_smd = additional_json["solvent_data"] - - orig_inputs = ( - CalculationInput.from_qcinput(_parse_orig_inputs(dir_name)) - if _parse_orig_inputs(dir_name) - else {} - ) - dir_name = get_uri(dir_name) # convert to full path + ### Custodian stuff ### + # custodian = _parse_custodian(dir_name) + # additional_json = None + # if store_additional_json: + # additional_json = _parse_additional_json(dir_name) + # for key, _ in additional_json.items(): + # if key == "processed_critic2": + # critic2["processed"] = additional_json["processed_critic2"] + # elif key == "cpreport": + # critic2["cp"] = additional_json["cpreport"] + # elif key == "YT": + # critic2["yt"] = additional_json["yt"] + # elif key == "bonding": + # critic2["bonding"] = additional_json["bonding"] + # elif key == "solvent_data": + # custom_smd = additional_json["solvent_data"] + + # orig_inputs = ( + # CalculationInput.from_qcinput(_parse_orig_inputs(dir_name)) + # if _parse_orig_inputs(dir_name) + # else {} + # ) + + # dir_name = get_uri(dir_name) # convert to full path # only store objects from last calculation # TODO: If vasp implementation makes this an option, change here as well @@ -450,85 +424,85 @@ def _get_state(calcs_reversed: List[Calculation]) -> QChemStatus: # ) -def _find_qchem_files( - path: Union[str, Path], -) -> Dict[str, Any]: - """ - Find QChem files in a directory. - - Only the mol.qout file (or alternatively files - with the task name as an extension, e.g., mol.qout.opt_0.gz, mol.qout.freq_1.gz, or something like this...) - will be returned. - - Parameters - ---------- - path - Path to a directory to search. - - Returns - ------- - Dict[str, Any] - The filenames of the calculation outputs for each QChem task, given as a ordered dictionary of:: - - { - task_name:{ - "qchem_out_file": qcrun_filename, - }, - ... - } - If there is only 1 qout file task_name will be "standard" otherwise it will be the extension name like "opt_0" - """ - path = Path(path) - task_files = OrderedDict() - - in_file_pattern = re.compile(r"^(?Pmol\.(qin|in)(?:\..+)?)(\.gz)?$") - - for file in path.iterdir(): - if file.is_file(): - in_match = in_file_pattern.match(file.name) - - # This block is for generalizing outputs coming from both atomate and manual qchem calculations - if in_match: - in_task_name = re.sub( - r"(\.gz|gz)$", - "", - in_match.group("in_task_name").replace("mol.qin.", ""), - ) - in_task_name = in_task_name or "mol.qin" - if in_task_name == "orig": - task_files[in_task_name] = {"orig_input_file": file.name} - elif in_task_name == "last": - continue - elif in_task_name == "mol.qin" or in_task_name == "mol.in": - if in_task_name == "mol.qin": - out_file = ( - path / "mol.qout.gz" - if (path / "mol.qout.gz").exists() - else path / "mol.qout" - ) - else: - out_file = ( - path / "mol.out.gz" - if (path / "mol.out.gz").exists() - else path / "mol.out" - ) - task_files["standard"] = { - "qcinput_file": file.name, - "qcoutput_file": out_file.name, - } - # This block will exist only if calcs were run through atomate - else: - try: - task_files[in_task_name] = { - "qcinput_file": file.name, - "qcoutput_file": Path( - "mol.qout." + in_task_name + ".gz" - ).name, - } - except FileNotFoundError: - task_files[in_task_name] = { - "qcinput_file": file.name, - "qcoutput_file": "No qout files exist for this in file", - } - - return task_files \ No newline at end of file +# def _find_qchem_files( +# path: Union[str, Path], +# ) -> Dict[str, Any]: +# """ +# Find QChem files in a directory. + +# Only the mol.qout file (or alternatively files +# with the task name as an extension, e.g., mol.qout.opt_0.gz, mol.qout.freq_1.gz, or something like this...) +# will be returned. + +# Parameters +# ---------- +# path +# Path to a directory to search. + +# Returns +# ------- +# Dict[str, Any] +# The filenames of the calculation outputs for each QChem task, given as a ordered dictionary of:: + +# { +# task_name:{ +# "qchem_out_file": qcrun_filename, +# }, +# ... +# } +# If there is only 1 qout file task_name will be "standard" otherwise it will be the extension name like "opt_0" +# """ +# path = Path(path) +# task_files = OrderedDict() + +# in_file_pattern = re.compile(r"^(?Pmol\.(qin|in)(?:\..+)?)(\.gz)?$") + +# for file in path.iterdir(): +# if file.is_file(): +# in_match = in_file_pattern.match(file.name) + +# # This block is for generalizing outputs coming from both atomate and manual qchem calculations +# if in_match: +# in_task_name = re.sub( +# r"(\.gz|gz)$", +# "", +# in_match.group("in_task_name").replace("mol.qin.", ""), +# ) +# in_task_name = in_task_name or "mol.qin" +# if in_task_name == "orig": +# task_files[in_task_name] = {"orig_input_file": file.name} +# elif in_task_name == "last": +# continue +# elif in_task_name == "mol.qin" or in_task_name == "mol.in": +# if in_task_name == "mol.qin": +# out_file = ( +# path / "mol.qout.gz" +# if (path / "mol.qout.gz").exists() +# else path / "mol.qout" +# ) +# else: +# out_file = ( +# path / "mol.out.gz" +# if (path / "mol.out.gz").exists() +# else path / "mol.out" +# ) +# task_files["standard"] = { +# "qcinput_file": file.name, +# "qcoutput_file": out_file.name, +# } +# # This block will exist only if calcs were run through atomate +# else: +# try: +# task_files[in_task_name] = { +# "qcinput_file": file.name, +# "qcoutput_file": Path( +# "mol.qout." + in_task_name + ".gz" +# ).name, +# } +# except FileNotFoundError: +# task_files[in_task_name] = { +# "qcinput_file": file.name, +# "qcoutput_file": "No qout files exist for this in file", +# } + +# return task_files \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 2e3f412a96..6d5a071b25 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -6,6 +6,8 @@ import scipy.constants as const from data import atom_valence_electrons from pymatgen.core import Structure +from pymatgen.core.trajectory import Trajectory +from typing import List HA2EV = 2.0 * const.value('Rydberg constant times hc in eV') @@ -38,15 +40,24 @@ def read_file(file_name: str) -> list[str]: return text def find_key(key_input, tempfile): - #finds line where key occurs in stored input, last instance + ''' + Finds last instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + ''' key_input = str(key_input) - # line = len(tempfile) #default to end line = None for i in range(0,len(tempfile)): if key_input in tempfile[i]: line = i return line + def find_first_range_key(key_input, tempfile, startline=0, endline=-1, skip_pound = False): #finds all lines that exactly begin with key key_input = str(key_input) @@ -105,6 +116,12 @@ class JDFTXOutfile(ClassPrintFormatter): fftgrid: list[int] = None + # grouping fields related to electronic parameters. + # Used by the get_electronic_output() method + _electronic_output = [ + "EFermi", "Egap", "Emin", "Emax", "HOMO", + "LUMO", "HOMO_filling", "LUMO_filling", "is_metal" + ] EFermi: float = None Egap: float = None Emin: float = None @@ -121,7 +138,6 @@ class JDFTXOutfile(ClassPrintFormatter): truncation_type: str = None truncation_radius: float = None pwcut: float = None - fluid: str = None pp_type: str = None total_electrons: float = None @@ -143,9 +159,16 @@ class JDFTXOutfile(ClassPrintFormatter): atom_coords: list[list[float]] = None has_solvation: bool = False + fluid: str = None + #@ Cooper added @# Ecomponents: dict = field(default_factory=dict) is_gc: bool = False # is it a grand canonical calculation + trajectory_positions: list[list[list[float]]] = None + trajectory_lattice: list[list[list[float]]] = None + trajectory_forces: list[list[list[float]]] = None + trajectory_ecomponents: list[dict] = None + is_converged: bool = None #TODO implement this @classmethod def from_file(cls, file_name: str): @@ -219,13 +242,14 @@ def from_file(cls, file_name: str): fftgrid = [int(x) for x in text[line].split()[6:9]] instance.fftgrid = fftgrid - line = find_key('kpoint-reduce-inversion', text) - if line == len(text): - raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - if text[line].split()[1] != 'no': - raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') + # Are these needed for DFT calcs? + # line = find_key('kpoint-reduce-inversion', text) + # if line == len(text): + # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') + # if text[line].split()[1] != 'no': + # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - line = find_key('Dumping \'jdft.eigStats\' ...', text) + line = find_key('Dumping \'eigStats\' ...', text) if line == len(text): raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') instance.Emin = float(text[line+1].split()[1]) * HA2EV @@ -315,10 +339,12 @@ def from_file(cls, file_name: str): instance.has_solvation = instance.check_solvation() - # Cooper added + #@ Cooper added @# line = find_key("# Energy components:", text) instance.is_gc = key_exists('target-mu', text) instance.Ecomponents = instance.read_ecomponents(line, text) + instance._build_trajectory(templines) + return instance @property @@ -363,7 +389,56 @@ def write(): #don't need a write method since will never do that return NotImplementedError('There is no need to write a JDFTx out file') - def read_ecomponents(self, line:int, text:str): # might + def _build_trajectory(self, text): + ''' + Builds the trajectory lists and sets the instance attributes. + + ''' + # Needs to handle LatticeMinimize and IonicMinimize steps in one run + # can do this by checking if lattice vectors block is present and if + # so adding it to the lists. If it isn't present, copy the last + # lattice from the list. + # initialize lattice list with starting lattice and remove it + # from the list after iterating through all the optimization steps + trajectory_positions = [] + trajectory_lattice = [self.lattice_initial] + trajectory_forces = [] + trajectory_ecomponents = [] + + ion_lines = find_first_range_key('# Ionic positions in', text) + force_lines = find_first_range_key('# Forces in', text) + ecomp_lines = find_first_range_key('# Energy components:', text) + print(ion_lines, force_lines, ecomp_lines) + for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): + coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) + forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) + ecomp = self.read_ecomponents(ecomp_line, text) + lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) + if len(lattice_lines) == 0: # if no lattice lines found, append last lattice + trajectory_lattice.append(trajectory_lattice[-1]) + else: + line = lattice_lines[0] + trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR) + trajectory_positions.append(coords) + trajectory_forces.append(forces) + trajectory_ecomponents.append(ecomp) + trajectory_lattice = trajectory_lattice[1:] # remove starting lattice + + self.trajectory_positions = trajectory_positions + self.trajectory_lattice = trajectory_lattice + self.trajectory_forces = trajectory_forces + self.trajectory_ecomponents = trajectory_ecomponents + + @property + def trajectory(self): + ''' + Returns a pymatgen trajectory object + ''' + # structures = [] + # for coords, lattice + # traj = Trajectory.from_structures + + def read_ecomponents(self, line:int, text:str): Ecomponents = {} if self.is_gc == True: final_E_type = "G" @@ -377,4 +452,26 @@ def read_ecomponents(self, line:int, text:str): # might Energy = float(chars[-1]) * HA2EV Ecomponents.update({E_type:Energy}) if E_type == final_E_type: - return Ecomponents \ No newline at end of file + return Ecomponents + + @property + def electronic_output(self) -> dict: + ''' + Return a dictionary with all relevant electronic information. + Returns values corresponding to these keys in _electronic_output + field. + ''' + dct = {} + for field in self.__dataclass_fields__: + if field in self._electronic_output: + value = getattr(self, field) + dct[field] = value + return dct + + def to_dict(self) -> dict: + # convert dataclass to dictionary representation + dct = {} + for field in self.__dataclass_fields__: + value = getattr(self, field) + dct[field] = value + return dct \ No newline at end of file diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index dbc7825240..b6933f6523 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -4,9 +4,19 @@ from pathlib import Path path = Path(__file__) -filename = path.parents[0] / Path("jdftx.out") +filename = path.parents[0] / Path("latticeminimize.out") jout = JDFTXOutfile.from_file(filename) # print(jout) -print(jout.structure) -print(jout.Ecomponents) -print(jout.is_gc) +# print(jout.structure) +# print(jout.Ecomponents) +# print(jout.is_gc) + +dct = jout.to_dict() +dct = jout.electronic_output + +print(jout.trajectory_positions) +jout.trajectory_lattice +jout.trajectory_forces +jout.trajectory_ecomponents + +print(dct) \ No newline at end of file diff --git a/src/atomate2/jdftx/io/latticeminimize.out b/src/atomate2/jdftx/io/latticeminimize.out new file mode 100644 index 0000000000..99da26b3f3 --- /dev/null +++ b/src/atomate2/jdftx/io/latticeminimize.out @@ -0,0 +1,6576 @@ + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:32:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.41 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total +PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total +PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total +PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total +PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total +PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total +PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total +PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total +PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total +PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total +PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total +PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:37:49 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.35 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total +PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total +PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total +PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total +PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total +PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total +PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total +PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:40:38 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 + FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. + FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 + FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 + FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. + FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.58 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 + FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 + FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.829 +ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 + FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.47 +ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 + FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 + FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 + FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 + FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.296 +ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 + FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 + FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 + FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.225 +ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 + FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.251 +ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 + FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 + FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 + FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 + FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.227 +ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 + FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.252e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] +[ -5.05844e-09 1.50167e-06 1.80343e-09 ] +[ -6.45052e-10 1.80343e-09 3.63613e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 +force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 +force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 +force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 +force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 +force B 0.000000000089181 0.000010363745084 0.000001024576714 1 +force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 +force B -0.000000574721566 0.000020250944631 0.000000467978667 1 + +# Energy components: + Eewald = -214.7218140470664878 + EH = 28.5719961571363683 + Eloc = -40.0422816065842255 + Enl = -69.0116182477997597 + EvdW = -0.1193984275041179 + Exc = -90.7880416330360873 + Exc_core = 50.3731920977531473 + KE = 89.2072752081214304 +------------------------------------- + Etot = -246.5306904989797090 + TS = 0.0003221820062828 +------------------------------------- + F = -246.5310126809859810 + +LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.482 +ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 + FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.536 +ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.344e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.23038e-05 5.30331e-05 ] +[ 1.02631e-05 16.379 0.00198389 ] +[ 4.00334e-05 -0.00554623 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69267e-05 4.26059e-08 5.4331e-09 ] +[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] +[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] +[ -2.6207e-09 1.34129e-06 4.43056e-09 ] +[ 1.0734e-09 4.43056e-09 3.64521e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 +ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 +ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 +ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 +ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 +ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 +ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 +ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 +force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 +force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 +force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 +force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 +force B 0.000000010742381 0.000018141959634 0.000000704717162 1 +force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 +force B -0.000000135415601 0.000030436183407 0.000000606166842 1 + +# Energy components: + Eewald = -214.7216898800857336 + EH = 28.5720246970213658 + Eloc = -40.0424125527360886 + Enl = -69.0116613015474059 + EvdW = -0.1193984352710888 + Exc = -90.7880343709147866 + Exc_core = 50.3731921006565670 + KE = 89.2072892570580933 +------------------------------------- + Etot = -246.5306904858190364 + TS = 0.0003222593774852 +------------------------------------- + F = -246.5310127451965343 + +LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.432 +ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.572 +ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.121e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.476 +ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. + FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.402 +ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.224e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.398 +ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. + FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.660e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17788 -9.01146e-05 5.27979e-05 ] +[ 1.10908e-05 16.3779 0.00198263 ] +[ 3.9782e-05 -0.00554927 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] +[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] +[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] +[ -3.48519e-10 8.84741e-07 2.56347e-09 ] +[ -8.31675e-11 2.56347e-09 3.82394e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 +ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 +ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 +ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 +ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 +ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 +ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 +ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 +force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 +force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 +force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 +force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 +force B -0.000000031387175 0.000031700277010 0.000000469458753 1 +force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 +force B -0.000000011657485 0.000029786323842 0.000000316939952 1 + +# Energy components: + Eewald = -214.7214053684233193 + EH = 28.5722945818389888 + Eloc = -40.0429311051848984 + Enl = -69.0116809815140186 + EvdW = -0.1193990991094699 + Exc = -90.7880224653361978 + Exc_core = 50.3731921286497411 + KE = 89.2072622415116001 +------------------------------------- + Etot = -246.5306900675675479 + TS = 0.0003228234624111 +------------------------------------- + F = -246.5310128910299454 + +LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000424 + Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total +PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total +PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total +PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total +PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total +PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total +PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total +PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total +PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total +PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total +PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total +PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total +PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:43:47 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.45 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.38 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total +PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total +PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total +PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total +PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total +PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total +PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total +PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total +PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total +PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total +PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total +PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total +PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:49:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total +PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total +PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total +PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total +PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total +PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total +PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total +PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:52:05 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.49 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 + FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. + FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 + FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 + FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. + FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 + FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 + FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.822 +ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 + FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.465 +ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. + FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 + FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 + FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] + SubspaceRotationAdjust: set factor to 0.357 +ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 + FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.292 +ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 + FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 + FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 + FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 + FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 + FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 + FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 + FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 + FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.226 +ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 + FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.216 +ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.249e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] +[ -3.95354e-09 1.54487e-06 1.20787e-09 ] +[ -6.25166e-10 1.20787e-09 3.41483e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 +force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 +force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 +force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 +force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 +force B 0.000000006356690 0.000007101282325 0.000000881417089 1 +force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 +force B -0.000000542136310 0.000017655728352 0.000000354083051 1 + +# Energy components: + Eewald = -214.7218150888479329 + EH = 28.5720094990194511 + Eloc = -40.0422840946638345 + Enl = -69.0116202633650175 + EvdW = -0.1193984755565007 + Exc = -90.7880388249910055 + Exc_core = 50.3731920987926003 + KE = 89.2072646863605172 +------------------------------------- + Etot = -246.5306904632517444 + TS = 0.0003222188807289 +------------------------------------- + F = -246.5310126821324843 + +LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.479 +ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 + FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.159e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.24562e-05 5.30321e-05 ] +[ 1.02056e-05 16.379 0.00198391 ] +[ 4.00324e-05 -0.00554615 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69857e-05 3.32996e-08 5.26561e-09 ] +[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] +[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] +[ -3.82604e-09 1.37517e-06 5.64985e-09 ] +[ 1.04119e-09 5.64985e-09 3.46144e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 +ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 +ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 +ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 +ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 +ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 +ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 +ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 +force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 +force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 +force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 +force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 +force B 0.000000061557964 0.000017089166952 0.000000623707019 1 +force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 +force B -0.000000158771652 0.000027959007599 0.000000540790670 1 + +# Energy components: + Eewald = -214.7216988997853093 + EH = 28.5720336156608710 + Eloc = -40.0424045277521330 + Enl = -69.0116629502477252 + EvdW = -0.1193984904923919 + Exc = -90.7880322974790488 + Exc_core = 50.3731921019174749 + KE = 89.2072809991999378 +------------------------------------- + Etot = -246.5306904489783051 + TS = 0.0003222985846747 +------------------------------------- + F = -246.5310127475629827 + +LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. + FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.535 +ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.401e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. + FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.453 +ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.255e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.389 +ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. + FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.375 +ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.014e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17791 -8.93992e-05 5.27852e-05 ] +[ 1.13607e-05 16.3778 0.00198228 ] +[ 3.97683e-05 -0.00555021 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 0.000102924 2.20413e-07 -3.73735e-08 ] +[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] +[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] +[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] +[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 +ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 +ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 +ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 +ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 +ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 +ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 +ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 +force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 +force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 +force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 +force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 +force B -0.000000027740062 0.000037827991177 0.000000499947470 1 +force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 +force B 0.000000020718327 0.000029101593897 0.000000322650259 1 + +# Energy components: + Eewald = -214.7214222899662559 + EH = 28.5723069202201891 + Eloc = -40.0429216846552762 + Enl = -69.0116827639429999 + EvdW = -0.1193992083073895 + Exc = -90.7880219267241415 + Exc_core = 50.3731921321150651 + KE = 89.2072588085694207 +------------------------------------- + Etot = -246.5306900126914229 + TS = 0.0003228886105675 +------------------------------------- + F = -246.5310129013019775 + +LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000423 + Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) +Done! + +PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total +PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total +PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total +PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total +PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total +PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total +PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total +PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total +PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total +PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total +PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total +PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total +PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total +PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total +PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total +PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total +PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:55:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.44 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.07 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total +PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total +PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total +PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total +PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total +PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total +PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total +PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total +PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total +PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB From 62c076bc8ce08b3515ad40a3a6b6d88a6dd2b75f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 14:43:55 -0600 Subject: [PATCH 019/203] updating before merge --- tests/jdftx/io/example_files/example_sp.out | 711 ++++++++++++++++++++ tests/jdftx/io/test_JDFTXOutfile.py | 14 +- 2 files changed, 720 insertions(+), 5 deletions(-) create mode 100644 tests/jdftx/io/example_files/example_sp.out diff --git a/tests/jdftx/io/example_files/example_sp.out b/tests/jdftx/io/example_files/example_sp.out new file mode 100644 index 0000000000..d6784a5436 --- /dev/null +++ b/tests/jdftx/io/example_files/example_sp.out @@ -0,0 +1,711 @@ + +*************** JDFTx 1.7.0 (git hash 6a6550a) *************** + +Start date and time: Sun Jan 7 22:51:08 2024 +Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in +Running on hosts (process indices): r103u13 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' +gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.73 +Run totals: 1 processes, 36 threads, 1 GPUs +Memory pool size: 12288 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check vector +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5 +davidson-band-ratio 1.1 +density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ + Complete \ + Total \ + OrthoOrbital Pt 1 s \ + OrthoOrbital Pt 1 p \ + OrthoOrbital Pt 1 d \ + OrthoOrbital Pt 2 s \ + OrthoOrbital Pt 2 p \ + OrthoOrbital Pt 2 d \ + OrthoOrbital Pt 3 s \ + OrthoOrbital Pt 3 p \ + OrthoOrbital Pt 3 d \ + OrthoOrbital Pt 4 s \ + OrthoOrbital Pt 4 p \ + OrthoOrbital Pt 4 d \ + OrthoOrbital Pt 5 s \ + OrthoOrbital Pt 5 p \ + OrthoOrbital Pt 5 d \ + OrthoOrbital Pt 6 s \ + OrthoOrbital Pt 6 p \ + OrthoOrbital Pt 6 d \ + OrthoOrbital Pt 7 s \ + OrthoOrbital Pt 7 p \ + OrthoOrbital Pt 7 d \ + OrthoOrbital Pt 8 s \ + OrthoOrbital Pt 8 p \ + OrthoOrbital Pt 8 d \ + OrthoOrbital Pt 9 s \ + OrthoOrbital Pt 9 p \ + OrthoOrbital Pt 9 d \ + OrthoOrbital Pt 10 s \ + OrthoOrbital Pt 10 p \ + OrthoOrbital Pt 10 d \ + OrthoOrbital Pt 11 s \ + OrthoOrbital Pt 11 p \ + OrthoOrbital Pt 11 d \ + OrthoOrbital Pt 12 s \ + OrthoOrbital Pt 12 p \ + OrthoOrbital Pt 12 d \ + OrthoOrbital Pt 13 s \ + OrthoOrbital Pt 13 p \ + OrthoOrbital Pt 13 d \ + OrthoOrbital Pt 14 s \ + OrthoOrbital Pt 14 p \ + OrthoOrbital Pt 14 d \ + OrthoOrbital Pt 15 s \ + OrthoOrbital Pt 15 p \ + OrthoOrbital Pt 15 d \ + OrthoOrbital Pt 16 s \ + OrthoOrbital Pt 16 p \ + OrthoOrbital Pt 16 d +dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors +dump Ionic State EigStats Ecomponents +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdft.$VAR +elec-cutoff 30 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-n-bands 174 +elec-smearing MP1 0.00367493 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 200 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 10.457499819964989 5.228749909982495 0.000000000000000 \ + 0.000000000000000 9.056460504160873 0.000000000000000 \ + 0.000000000000001 0.000000000000001 44.023042120134328 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.00367493 +pcm-variant GLSSA13 +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 +wavefunction lcao + + + +---------- Setting up symmetries ---------- + +Found 24 point-group symmetries of the bravais lattice +Found 48 space-group symmetries with basis +Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 44.023 ] +unit cell volume = 4169.33 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -1.36481e-17 -7.87973e-18 0.142725 ] +Minimum fftbox size, Smin = [ 52 52 220 ] +Chosen fftbox size, S = [ 54 54 224 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': + 'Pt' pseudopotential, 'PBE' functional + Generated using ONCVPSP code by D. R. Hamann + Author: Martin Schlipf and Francois Gygi Date: 150915. + 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 + Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. + 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 + 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 + 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 + 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. + Core radius for overlap checks: 2.59 bohrs. + Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. + +Initialized 1 species with 16 total atoms. + +Folded 1 k-points by 6x6x1 to 36 k-points. + +---------- Setting up k-points, bands, fillings ---------- +Reduced to 7 k-points under symmetry. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 288.000000 nBands: 174 nStates: 7 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 32731.361 , ideal nbasis = 32722.185 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 6 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 62.745 31.3725 0 ] +[ 0 54.3388 0 ] +[ 6e-15 6e-15 44.023 ] + +---------- Setting up coulomb interaction ---------- +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 10.4575 5.22875 0 ] +[ 0 9.05646 0 ] +[ 0 0 88.0461 ] +unit cell volume = 8338.66 +G = +[ 0.600831 -0.34689 0 ] +[ 0 0.693779 0 ] +[ -6.82405e-18 -3.93986e-18 0.0713625 ] +Chosen fftbox size, S = [ 54 54 448 ] +Integer grid location selected as the embedding center: + Grid: [ 27 27 112 ] + Lattice: [ 0.5 0.5 0.5 ] + Cartesian: [ 7.84312 4.52823 22.0115 ] +Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. +Initialized slab truncation along lattice direction 001 + +---------- Setting up 2D ewald sum ---------- +Optimum gaussian width for ewald sums = 5.805582 bohr. +Real space sums over 289 unit cells with max indices [ 8 8 0 ] +Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Note: number of bands (174) exceeds available atomic orbitals (160) +Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) + FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 +LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 +LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. + FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 +LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 +LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. + FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 +LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 +LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. + FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 +LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 + FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 +LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 +LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. + FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 +LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 + FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 +LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. + FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 +LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 +LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. + FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 +LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 + FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 +LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 36.37 + + +-------- Electronic minimization ----------- + FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 +ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 + FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 + FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.637 +ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 + FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.634 +ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. + FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 + FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.441 +ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. + FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.617 +ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 + FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 + FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.412 +ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. + FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 + FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.403 +ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 + FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.363 +ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 + FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.542 +ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 + FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.501 +ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 + FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.712 +ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 + FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 + FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.957 +ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 + FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.767 +ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 + FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 + FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.798 +ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 + FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 + FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.743 +ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 + FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.951 +ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 + FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 + FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.89 +ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 + FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.608 +ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 + FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.875 +ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 + FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.651 +ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 + FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 + FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.742 +ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 + FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.923 +ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 + FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.74 +ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 + FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 + FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 + FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.682 +ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 + FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.534 +ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 + FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.695 +ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 + FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.509 +ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 + FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.807 +ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 + FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.595 +ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 + FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.995 +ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 + FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.75 +ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 + FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.16 +ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 + FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.827 +ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 + FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.999 +ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 + FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.777 +ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 + FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.838 +ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 + FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.684 +ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 + FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 + FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.578 +ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 + FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.747 +ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 + FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 + FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.862 +ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 + FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.635 +ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 + FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 + FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.751 +ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 + FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 + FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.814 +ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 + FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.949 +ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 + FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.737 +ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 + FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.842 +ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 + FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.647 +ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 + FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.817 +ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 + FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.596 +ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 + FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.915 +ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 + FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 0.656 +ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 + FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.909e-03 + +# Ionic positions in lattice coordinates: +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 + +# Forces in Lattice coordinates: +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 +force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 +force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 +force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 +force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 +force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 + +# Energy components: + Eewald = -16901.4696647211094387 + EH = -15284.4385436602351547 + Eloc = 29663.3545152997867262 + Enl = 174.1667582919756114 + Epulay = 0.0000125227478554 + Exc = -185.5577583222759870 + KE = 593.1822417205943339 +------------------------------------- + Etot = -1940.7624388685162558 + TS = -0.0001776512106456 +------------------------------------- + F = -1940.7622612173056496 + + +Dumping 'jdft.fillings' ... done +Dumping 'jdft.wfns' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.Ecomponents' ... done +IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 + + +Dumping 'jdft.ionpos' ... done +Dumping 'jdft.lattice' ... done +Dumping 'jdft.n' ... done +Dumping 'jdft.tau' ... done +Dumping 'jdft.eigenvals' ... done +Dumping 'jdft.bandProjections' ... done +Dumping 'jdft.eigStats' ... + eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) + mu : -0.209509 + LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) + eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) + HOMO-LUMO gap: +0.003011 + Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) +Dumping 'jdft.sym' ... done +Dumping 'jdft.kPts' ... done +Dumping 'jdft.kMap' ... done +Dumping 'jdft.Gvectors' ... done +Dumping 'jdft.dos' ... done. +End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) +Done! + +PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total +PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total +PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total +PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total +PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total +PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total +PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total +PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total +PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total +PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total +PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total +PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total +PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total +PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total +PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total +PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total +PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total + +MEMUSAGE: ColumnBundle 2.625438 GB +MEMUSAGE: complexScalarField 0.019466 GB +MEMUSAGE: complexScalarFieldTilde 0.009733 GB +MEMUSAGE: IndexArrays 0.016381 GB +MEMUSAGE: matrix 0.044498 GB +MEMUSAGE: misc 0.046739 GB +MEMUSAGE: RealKernel 0.002455 GB +MEMUSAGE: ScalarField 0.048666 GB +MEMUSAGE: ScalarFieldTilde 0.053924 GB +MEMUSAGE: Total 2.761955 GB \ No newline at end of file diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index f4befb2ea1..9413b8835a 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -2,11 +2,10 @@ from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile, HA2EV from pytest import approx import pytest -from typing import +from pymatgen.util.typing import PathLike ex_files_dir = Path(__file__).parents[0] / "example_files" - -known = { +example_sp_known = { "Nspin": 1, "spintype": None, "broadening_type": "MP1", @@ -38,8 +37,13 @@ "Eewald": -16901.4696647211094387*HA2EV, } -@pytest.mark.parametrize("filename", [ex_files_dir / Path("jdftx.out")]) -def test_JDFTXOutfile_fromfile(filename,): +@pytest.mark.parametrize("filename,known", [(ex_files_dir / Path("example_sp.out"), + example_sp_known)] + ) +def test_JDFTXOutfile_fromfile( + filename: PathLike, + known: dict + ): # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) assert jout.Nspin == known["Nspin"] From cef977a5b044c9dc55dfbd1aa7067bf4fe35eccf Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 15:45:10 -0600 Subject: [PATCH 020/203] functionalization of outfile reader --- src/atomate2/jdftx/io/JDFTXOutfile.py | 138 +++++++++++++++++++------- tests/jdftx/io/test_JDFTXOutfile.py | 39 ++++---- 2 files changed, 122 insertions(+), 55 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 9233c05164..7021dd2cf7 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -8,10 +8,11 @@ from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List +from pymatgen.core.units import Ha_to_eV, ang_to_bohr -HA2EV = 2.0 * const.value('Rydberg constant times hc in eV') -ANG2BOHR = 1 / (const.value('Bohr radius') * 10**10) +#Ha_to_eV = 2.0 * const.value('Rydberg constant times hc in eV') +# ang_to_bohr = 1 / (const.value('Bohr radius') * 10**10) class ClassPrintFormatter(): def __str__(self) -> str: @@ -171,22 +172,26 @@ class JDFTXOutfile(ClassPrintFormatter): is_converged: bool = None #TODO implement this @classmethod - def from_file(cls, file_name: str): + def _get_prefix(cls, text: str) -> str: ''' - Read file into class object + Get output prefix from the out file Args: - file_name: file to read + text: output of read_file for out file ''' - instance = cls() - - text = read_file(file_name) - line = find_key('dump-name', text) dumpname = text[line].split()[1] prefix = dumpname.split('.')[0] - instance.prefix = prefix + return prefix + + @classmethod + def _set_spinvars(cls, text: str) -> tuple[str, int]: + ''' + Set spintype and Nspin from out file text for instance + Args: + text: output of read_file for out file + ''' line = find_key('spintype ', text) spintype = text[line].split()[1] if spintype == 'no-spin': @@ -196,25 +201,38 @@ def from_file(cls, file_name: str): Nspin = 2 else: raise NotImplementedError('have not considered this spin yet') - instance.spintype = spintype - instance.Nspin = Nspin + return spintype, Nspin + + @classmethod + def _get_broadeningvars(cls, text:str) -> tuple[str, float]: + ''' + Get broadening type and value from out file text + Args: + text: output of read_file for out file + ''' line = find_key('elec-smearing ', text) if line != len(text): broadening_type = text[line].split()[1] - broadening = float(text[line].split()[2]) + broadening = float(text[line].split()[2]) * Ha_to_eV else: broadening_type = None broadening = 0 - instance.broadening_type = broadening_type - instance.broadening = broadening * HA2EV - - line = find_key('kpoint-folding ', text) - instance.kgrid = [int(x) for x in text[line].split()[1:4]] + return broadening_type, broadening + + @classmethod + def _get_truncationvars(cls, text:str) -> tuple[str, float]: + ''' + Get truncation type and value from out file text + Args: + text: output of read_file for out file + ''' maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', 'Spherical': 'spherical', 'Isolated': 'box'} line = find_key('coulomb-interaction', text) + truncation_type = None + truncation_radius = None if line != len(text): truncation_type = text[line].split()[1] truncation_type = maptypes[truncation_type] @@ -225,24 +243,72 @@ def from_file(cls, file_name: str): raise ValueError('BGW slab Coulomb truncation must be along z!') if truncation_type == 'wire' and direc != '001': raise ValueError('BGW wire Coulomb truncation must be periodic in z!') - if truncation_type == 'error': raise ValueError('Problem with this truncation!') if truncation_type == 'spherical': line = find_key('Initialized spherical truncation of radius', text) - instance.truncation_radius = float(text[line].split()[5]) / ANG2BOHR - instance.truncation_type = truncation_type - else: - instance.truncation_type = None + truncation_radius = float(text[line].split()[5]) / ang_to_bohr + return truncation_type, truncation_radius + + @classmethod + def _get_elec_cutoff(cls, text:str) -> float: + ''' + Get the electron cutoff from the out file text + Args: + text: output of read_file for out file + ''' line = find_key('elec-cutoff ', text) - instance.pwcut = float(text[line].split()[1]) * HA2EV + pwcut = float(text[line].split()[1]) * Ha_to_eV + return pwcut + + @classmethod + def _get_fftgrid(cls, text:str) -> list[int]: + ''' + Get the FFT grid from the out file text - line = find_all_key('Chosen fftbox size', text)[0] + Args: + text: output of read_file for out file + ''' + line = find_key('Chosen fftbox size', text) fftgrid = [int(x) for x in text[line].split()[6:9]] - instance.fftgrid = fftgrid + return fftgrid + + @classmethod + def from_file(cls, file_name: str): + ''' + Read file into class object + + Args: + file_name: file to read + ''' + instance = cls() + + text = read_file(file_name) + + instance.prefix = cls._get_prefix(text) + + spintype, Nspin = cls._set_spinvars(text) + instance.spintype = spintype + instance.Nspin = Nspin + + broadening_type, broadening = cls._get_broadeningvars(text) + instance.broadening_type = broadening_type + instance.broadening = broadening + + line = find_key('kpoint-folding ', text) + instance.kgrid = [int(x) for x in text[line].split()[1:4]] + + truncation_type, truncation_radius = cls._get_truncationvars(text) + instance.truncation_type = truncation_type + instance.truncation_radius = truncation_radius + + instance.pwcut = cls.truncation_type(text) + + instance.fftgrid = cls._get_fftgrid(text) # Are these needed for DFT calcs? + # Ben: idk # line = find_key('kpoint-reduce-inversion', text) # if line == len(text): # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') @@ -252,12 +318,12 @@ def from_file(cls, file_name: str): line = find_key('Dumping \'eigStats\' ...', text) if line == len(text): raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') - instance.Emin = float(text[line+1].split()[1]) * HA2EV - instance.HOMO = float(text[line+2].split()[1]) * HA2EV - instance.EFermi = float(text[line+3].split()[2]) * HA2EV - instance.LUMO = float(text[line+4].split()[1]) * HA2EV - instance.Emax = float(text[line+5].split()[1]) * HA2EV - instance.Egap = float(text[line+6].split()[2]) * HA2EV + instance.Emin = float(text[line+1].split()[1]) * Ha_to_eV + instance.HOMO = float(text[line+2].split()[1]) * Ha_to_eV + instance.EFermi = float(text[line+3].split()[2]) * Ha_to_eV + instance.LUMO = float(text[line+4].split()[1]) * Ha_to_eV + instance.Emax = float(text[line+5].split()[1]) * Ha_to_eV + instance.Egap = float(text[line+6].split()[2]) * Ha_to_eV if instance.broadening_type is not None: instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.HOMO, instance.EFermi) instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.LUMO, instance.EFermi) @@ -324,13 +390,13 @@ def from_file(cls, file_name: str): lines = find_all_key('R =', text) line = lines[0] - lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR + lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr instance.lattice_initial = lattice_initial.copy() templines = find_all_key('LatticeMinimize', text) if len(templines) > 0: line = templines[-1] - lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR + lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr instance.lattice_final = lattice_final.copy() instance.lattice = lattice_final.copy() else: @@ -418,7 +484,7 @@ def _build_trajectory(self, text): trajectory_lattice.append(trajectory_lattice[-1]) else: line = lattice_lines[0] - trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR) + trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) trajectory_positions.append(coords) trajectory_forces.append(forces) trajectory_ecomponents.append(ecomp) @@ -449,7 +515,7 @@ def read_ecomponents(self, line:int, text:str): if tmp_line.startswith("--"): continue E_type = chars[0] - Energy = float(chars[-1]) * HA2EV + Energy = float(chars[-1]) * Ha_to_eV Ecomponents.update({E_type:Energy}) if E_type == final_E_type: return Ecomponents diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index 9413b8835a..e0f0fdcce9 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -1,40 +1,41 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile, HA2EV +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile from pytest import approx import pytest from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV ex_files_dir = Path(__file__).parents[0] / "example_files" example_sp_known = { "Nspin": 1, "spintype": None, "broadening_type": "MP1", - "broadening": 0.00367493*HA2EV, + "broadening": 0.00367493*Ha_to_eV, "truncation_type": "slab", - "pwcut": 30*HA2EV, + "pwcut": 30*Ha_to_eV, "fftgrid": (54, 54, 224), "kgrid": (6, 6, 1), - "Emin": -3.836283*HA2EV, - "HOMO": -0.212435*HA2EV, - "EFermi": -0.209509*HA2EV, - "LUMO": -0.209424*HA2EV, - "Emax": 0.113409*HA2EV, - "Egap": 0.003011*HA2EV, + "Emin": -3.836283*Ha_to_eV, + "HOMO": -0.212435*Ha_to_eV, + "EFermi": -0.209509*Ha_to_eV, + "LUMO": -0.209424*Ha_to_eV, + "Emax": 0.113409*Ha_to_eV, + "Egap": 0.003011*Ha_to_eV, "is_metal": True, "fluid": None, "total_electrons": 288.0, "Nbands": 288, "Nat": 16, - "F": -1940.762261217305650*HA2EV, - "TS": -0.0001776512106456*HA2EV, - "Etot": -1940.7624388685162558*HA2EV, - "KE": 593.1822417205943339*HA2EV, - "Exc": -185.5577583222759870*HA2EV, - "Epulay": 0.0000125227478554*HA2EV, - "Enl": 174.1667582919756114*HA2EV, - "Eloc": 29663.3545152997867262*HA2EV, - "EH": -15284.4385436602351547*HA2EV, - "Eewald": -16901.4696647211094387*HA2EV, + "F": -1940.762261217305650*Ha_to_eV, + "TS": -0.0001776512106456*Ha_to_eV, + "Etot": -1940.7624388685162558*Ha_to_eV, + "KE": 593.1822417205943339*Ha_to_eV, + "Exc": -185.5577583222759870*Ha_to_eV, + "Epulay": 0.0000125227478554*Ha_to_eV, + "Enl": 174.1667582919756114*Ha_to_eV, + "Eloc": 29663.3545152997867262*Ha_to_eV, + "EH": -15284.4385436602351547*Ha_to_eV, + "Eewald": -16901.4696647211094387*Ha_to_eV, } @pytest.mark.parametrize("filename,known", [(ex_files_dir / Path("example_sp.out"), From 232d36ff6e812d264b2ae5f481b568e1b208dc0e Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Wed, 4 Sep 2024 15:44:28 -0600 Subject: [PATCH 021/203] syntax changes mostly --- src/atomate2/jdftx/__init__.py | 1 - src/atomate2/jdftx/emmet/README.md | 2 +- .../jdftx/emmet/core/jdftx/calculation.py | 36 +- src/atomate2/jdftx/emmet/core/jdftx/task.py | 24 +- src/atomate2/jdftx/emmet/jdftx_tasks.py | 91 +- src/atomate2/jdftx/io/CO.in | 4 +- src/atomate2/jdftx/io/JDFTXInfile.py | 328 ++- .../jdftx/io/JDFTXInfile_master_format.py | 2047 ++++++++++------- src/atomate2/jdftx/io/JDFTXOutfile.py | 307 +-- src/atomate2/jdftx/io/README.MD | 2 +- src/atomate2/jdftx/io/data.py | 144 +- src/atomate2/jdftx/io/example-read-out.py | 8 +- src/atomate2/jdftx/io/example-read.py | 143 +- src/atomate2/jdftx/io/generic_tags.py | 489 ++-- src/atomate2/jdftx/io/generic_tags_new.py | 100 + src/atomate2/jdftx/io/input-simple1.in | 1 - src/atomate2/jdftx/io/inputs.py | 431 ++-- src/atomate2/jdftx/io/jdftx.out | 40 +- src/atomate2/jdftx/jobs/jobs.py | 17 +- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 35 +- src/atomate2/jdftx/sets/base.py | 50 +- src/atomate2/jdftx/sets/core.py | 28 +- src/atomate2/jdftx/sets/inputs.in | 3 +- src/atomate2/jdftx/sets/set_load_testing.py | 38 +- 24 files changed, 2537 insertions(+), 1832 deletions(-) create mode 100644 src/atomate2/jdftx/io/generic_tags_new.py diff --git a/src/atomate2/jdftx/__init__.py b/src/atomate2/jdftx/__init__.py index 49eb22cae9..b9af3b34b0 100644 --- a/src/atomate2/jdftx/__init__.py +++ b/src/atomate2/jdftx/__init__.py @@ -1,2 +1 @@ """Module for JDFTx workflows.""" - diff --git a/src/atomate2/jdftx/emmet/README.md b/src/atomate2/jdftx/emmet/README.md index bc5b4be3c1..ee62dd81ed 100644 --- a/src/atomate2/jdftx/emmet/README.md +++ b/src/atomate2/jdftx/emmet/README.md @@ -3,4 +3,4 @@ jdftx_tasks.py should eventually be migrated to emmet.core.jdft_tasks.py. core/jdftx/calculation.py should follow the same path in the emmet repo -It is being kept here for deployment speed. \ No newline at end of file +It is being kept here for deployment speed. diff --git a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py index 627e0945fa..4c29c32150 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py +++ b/src/atomate2/jdftx/emmet/core/jdftx/calculation.py @@ -3,36 +3,27 @@ # mypy: ignore-errors import logging +import re +import warnings +from collections import OrderedDict +from datetime import datetime from pathlib import Path from typing import Any, Dict, List, Optional, Union import numpy as np -import warnings -from pydantic import field_validator, BaseModel, Field, ConfigDict -from datetime import datetime -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile # TODO change to pymatgen modules -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from pymatgen.core.structure import Structure -from collections import OrderedDict -import re - -from emmet.core.qchem.calc_types import ( - LevelOfTheory, - CalcType, - TaskType, -) -from emmet.core.qchem.calc_types.calc_types import ( - FUNCTIONALS, - BASIS_SETS, -) +from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType +from emmet.core.qchem.calc_types.calc_types import BASIS_SETS, FUNCTIONALS # from emmet.core.qchem.calc_types.em_utils import ( # level_of_theory, # task_type, # calc_type, # ) - from emmet.core.qchem.task import QChemStatus +from pydantic import BaseModel, ConfigDict, Field, field_validator +from pymatgen.core.structure import Molecule +from pymatgen.io.qchem.inputs import QCInput +from pymatgen.io.qchem.outputs import QCOutput functional_synonyms = { "b97mv": "b97m-v", @@ -81,11 +72,10 @@ def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": A QCInput object. Returns - -------- + ------- CalculationInput The input document. """ - return cls( structure=jdftxinput.structure, parameters=jdftxinput.as_dict(), @@ -116,7 +106,7 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": A QCOutput object. Returns - -------- + ------- CalculationOutput The output document. """ @@ -211,7 +201,6 @@ def from_qchem_files( Calculation A QChem calculation document. """ - dir_name = Path(dir_name) qcinput_file = dir_name / qcinput_file qcoutput_file = dir_name / qcoutput_file @@ -355,7 +344,6 @@ def level_of_theory( parameters: Dict of Q-Chem input parameters """ - funct_raw = parameters.rem.get("method") basis_raw = parameters.rem.get("basis") diff --git a/src/atomate2/jdftx/emmet/core/jdftx/task.py b/src/atomate2/jdftx/emmet/core/jdftx/task.py index 46567ac64f..23a27a9978 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/task.py +++ b/src/atomate2/jdftx/emmet/core/jdftx/task.py @@ -1,25 +1,24 @@ # mypy: ignore-errors -""" Core definition of a Q-Chem Task Document """ -from typing import Any, Dict, List, Optional, Callable +"""Core definition of a Q-Chem Task Document""" -from pydantic import BaseModel, Field -from pymatgen.core.structure import Molecule +from typing import Any, Callable, Dict, List, Optional -from emmet.core.structure import MoleculeMetadata -from emmet.core.task import BaseTaskDocument -from emmet.core.utils import ValueEnum from emmet.core.qchem.calc_types import ( - LevelOfTheory, CalcType, + LevelOfTheory, TaskType, calc_type, level_of_theory, - task_type, - solvent, lot_solvent_string, + solvent, + task_type, ) - +from emmet.core.structure import MoleculeMetadata +from emmet.core.task import BaseTaskDocument +from emmet.core.utils import ValueEnum +from pydantic import BaseModel, Field +from pymatgen.core.structure import Molecule __author__ = "Evan Spotte-Smith " @@ -227,10 +226,9 @@ def filter_task_type( :param sort_by: Function used to sort (default None) :return: Filtered (sorted) list of entries """ - filtered = [f for f in entries if f["task_type"] == task_type] if sort_by is not None: return sorted(filtered, key=sort_by) else: - return filtered \ No newline at end of file + return filtered diff --git a/src/atomate2/jdftx/emmet/jdftx_tasks.py b/src/atomate2/jdftx/emmet/jdftx_tasks.py index be3784e206..92f89f0112 100644 --- a/src/atomate2/jdftx/emmet/jdftx_tasks.py +++ b/src/atomate2/jdftx/emmet/jdftx_tasks.py @@ -1,27 +1,19 @@ # mypy: ignore-errors -""" Core definition of a JDFTx Task Document """ -from typing import Any, Dict, List, Optional +"""Core definition of a JDFTx Task Document""" + import logging import re from collections import OrderedDict -from pydantic import BaseModel, Field -from custodian.qchem.jobs import QCJob -from atomate2.jdftx.io.inputs import JdftxInput -from monty.serialization import loadfn -from typing import Type, TypeVar, Union -from pymatgen.core.structure import Structure -from emmet.core.structure import StructureMetadata from pathlib import Path -from emmet.core.qchem.calc_types import ( - LevelOfTheory, - CalcType, - TaskType, -) -from emmet.core.qchem.calculation import Calculation, CalculationInput - -from atomate2.jdftx.emmet.core.jdftx.task import JDFTxStatus +from typing import Any, Dict, List, Optional, Type, TypeVar, Union +from custodian.qchem.jobs import QCJob +from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType +from emmet.core.qchem.calculation import Calculation, CalculationInput +from emmet.core.structure import MoleculeMetadata +from monty.serialization import loadfn +from pydantic import BaseModel, Field __author__ = ( "Evan Spotte-Smith , Rishabh D. Guha " @@ -37,11 +29,61 @@ class OutputDoc(BaseModel): optimized_structure: Optional[Structure] = Field( None, description="Optimized Structure object" ) - energy: float = Field(..., description="Total Energy in units of eV.") - forces: Optional[List[List[float]]] = Field( - None, description="The force on each atom in units of eV/A^2." + mulliken: Optional[List[Any]] = Field( + None, description="Mulliken atomic partial charges and partial spins" + ) + resp: Optional[Union[List[float], List[Any]]] = Field( + None, + description="Restrained Electrostatic Potential (RESP) atomic partial charges", + ) + nbo: Optional[Dict[str, Any]] = Field( + None, description="Natural Bonding Orbital (NBO) output" + ) + + frequencies: Optional[Union[Dict[str, Any], List]] = Field( + None, + description="The list of calculated frequencies if job type is freq (units: cm^-1)", ) + frequency_modes: Optional[Union[List, str]] = Field( + None, + description="The list of calculated frequency mode vectors if job type is freq", + ) + + @classmethod + def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "OutputDoc": + """ + Create a summary of QChem calculation outputs from a QChem calculation document. + + Parameters + ---------- + calc_doc + A QChem calculation document. + kwargs + Any other additional keyword arguments + + Returns + ------- + OutputDoc + The calculation output summary + """ + return cls( + initial_molecule=calc_doc.input.initial_molecule, + optimized_molecule=calc_doc.output.optimized_molecule, + # species_hash = self.species_hash, #The three entries post this needs to be checked again + # coord_hash = self.coord_hash, + # last_updated = self.last_updated, + final_energy=calc_doc.output.final_energy, + dipoles=calc_doc.output.dipoles, + enthalpy=calc_doc.output.enthalpy, + entropy=calc_doc.output.entropy, + mulliken=calc_doc.output.mulliken, + resp=calc_doc.output.resp, + nbo=calc_doc.output.nbo_data, + frequencies=calc_doc.output.frequencies, + frequency_modes=calc_doc.output.frequency_modes, + ) + class InputDoc(BaseModel): structure: Structure = Field( @@ -67,7 +109,7 @@ def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": A QChem calculation document. Returns - -------- + ------- InputDoc A summary of the input molecule and corresponding calculation parameters """ @@ -303,11 +345,10 @@ def get_entry( The job identifier Returns - -------- + ------- Dict A dict of computed entries """ - entry_dict = { "entry_id": task_id, "task_id": task_id, @@ -376,7 +417,7 @@ def _parse_custodian(dir_name: Path) -> Optional[Dict]: Path to calculation directory. Returns - -------- + ------- Optional[Dict] The information parsed from custodian.json file. """ @@ -531,4 +572,4 @@ def _find_qchem_files( "qcoutput_file": "No qout files exist for this in file", } - return task_files \ No newline at end of file + return task_files diff --git a/src/atomate2/jdftx/io/CO.in b/src/atomate2/jdftx/io/CO.in index fde309e5af..77f9f0bb5a 100644 --- a/src/atomate2/jdftx/io/CO.in +++ b/src/atomate2/jdftx/io/CO.in @@ -3,7 +3,7 @@ lattice \ 18.897261 0.000000 0.000000 \ 0.000000 18.897261 0.000000 \ -0.000000 0.000000 18.897261 +0.000000 0.000000 18.897261 dump-name $VAR initial-state $VAR @@ -25,7 +25,7 @@ fluid-solvent H2O fluid-cation Na+ 0.5 fluid-anion F- 0.5 vibrations useConstraints no rotationSym no -dump End Dtot +dump End Dtot dump End BoundCharge dump End State dump End Forces diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 593a0d80e2..2ee6126d19 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -8,26 +8,31 @@ import itertools import warnings from copy import deepcopy -from typing import TYPE_CHECKING from dataclasses import dataclass +from typing import TYPE_CHECKING import numpy as np import scipy.constants as const from monty.io import zopen -from monty.json import MontyDecoder, MSONable - -from pymatgen.util.io_utils import clean_lines +from monty.json import MSONable from pymatgen.core import Structure +from pymatgen.util.io_utils import clean_lines -from .generic_tags import flatten_list -from .JDFTXInfile_master_format import get_tag_object -from .JDFTXInfile_master_format import MASTER_TAG_LIST, __TAG_LIST__, __WANNIER_TAGS__, __PHONON_TAGS__ +from atomate2.jdftx.io.generic_tags import flatten_list +from atomate2.jdftx.io.JDFTXInfile_master_format import ( + __PHONON_TAGS__, + __TAG_LIST__, + __WANNIER_TAGS__, + MASTER_TAG_LIST, + get_tag_object, +) if TYPE_CHECKING: from typing import Any + from numpy.typing import ArrayLike - from typing_extensions import Self from pymatgen.util.typing import PathLike + from typing_extensions import Self __author__ = "Jacob Clary" @@ -50,8 +55,8 @@ def __init__(self, params: dict[str, Any] | None = None) -> None: self.update(params) def __str__(self) -> str: - """str representation of dict""" - return ''.join([line + '\n' for line in self.get_text_list()]) + """Str representation of dict""" + return "".join([line + "\n" for line in self.get_text_list()]) def __add__(self, other: Self) -> Self: """ @@ -61,7 +66,9 @@ def __add__(self, other: Self) -> Self: params: dict[str, Any] = dict(self.items()) for key, val in other.items(): if key in self and val != self[key]: - raise ValueError(f"JDFTXInfiles have conflicting values for {key}: {self[key]} != {val}") + raise ValueError( + f"JDFTXInfiles have conflicting values for {key}: {self[key]} != {val}" + ) params[key] = val return type(self)(params) @@ -81,16 +88,17 @@ def from_dict(cls, dct: dict[str, Any]) -> Self: Args: dct (dict): Serialized JDFTXInfile - Returns: + Returns + ------- JDFTXInfile """ temp = cls({k: v for k, v in dct.items() if k not in ("@module", "@class")}) - #since users can provide arbitrary tags and values, need to do some validation + # since users can provide arbitrary tags and values, need to do some validation # (could do more later) - #passing through the list -> dict representation ensures that tags pass through - #a conversion to string and then through all .read() methods (happens during - #list->dict conversion) to help ensure correct formatting - #the list representation is easier to look at so convert back at the end + # passing through the list -> dict representation ensures that tags pass through + # a conversion to string and then through all .read() methods (happens during + # list->dict conversion) to help ensure correct formatting + # the list representation is easier to look at so convert back at the end temp = cls.get_dict_representation(cls.get_list_representation(temp)) return cls.get_list_representation(temp) @@ -105,17 +113,17 @@ def get_text_list(self) -> str: for tag_group in MASTER_TAG_LIST: added_tag_in_group = False for tag in MASTER_TAG_LIST[tag_group]: - if not tag in self: + if tag not in self: continue if tag in __WANNIER_TAGS__: - raise ValueError('Wannier functionality has not been added!') + raise ValueError("Wannier functionality has not been added!") added_tag_in_group = True tag_object = MASTER_TAG_LIST[tag_group][tag] if tag_object.can_repeat and isinstance(self_as_dict[tag], list): - #if a tag_object.can_repeat, it is assumed that self[tag] is a list + # if a tag_object.can_repeat, it is assumed that self[tag] is a list # the 2nd condition ensures this - #if it is not a list, then the tag will still be printed by the else + # if it is not a list, then the tag will still be printed by the else # this could be relevant if someone manually sets the tag the can repeat's value to a non-list for entry in self_as_dict[tag]: text.append(tag_object.write(tag, entry)) @@ -123,7 +131,7 @@ def get_text_list(self) -> str: text.append(tag_object.write(tag, self_as_dict[tag])) if added_tag_in_group: - text.append('') + text.append("") return text def write_file(self, filename: PathLike) -> None: @@ -136,64 +144,84 @@ def write_file(self, filename: PathLike) -> None: file.write(str(self)) @classmethod - def from_file(cls, filename: PathLike, dont_require_structure: bool = False, sort_tags: bool = True) -> Self: + def from_file( + cls, + filename: PathLike, + dont_require_structure: bool = False, + sort_tags: bool = True, + ) -> Self: """Read an JDFTXInfile object from a file. Args: filename (str): Filename for file - Returns: + Returns + ------- JDFTXInfile object """ with zopen(filename, mode="rt") as file: - return cls.from_str(file.read(), dont_require_structure = dont_require_structure, sort_tags = sort_tags) + return cls.from_str( + file.read(), + dont_require_structure=dont_require_structure, + sort_tags=sort_tags, + ) @staticmethod def _preprocess_line(line): line = line.strip().split(maxsplit=1) tag: str = line[0].strip() if tag in __PHONON_TAGS__: - raise ValueError('Phonon functionality has not been added!') + raise ValueError("Phonon functionality has not been added!") if tag in __WANNIER_TAGS__: - raise ValueError('Wannier functionality has not been added!') - if not tag in __TAG_LIST__: - raise ValueError(f'The {tag} tag in {line} is not in MASTER_TAG_LIST and is not a comment, something is wrong with this input data!') + raise ValueError("Wannier functionality has not been added!") + if tag not in __TAG_LIST__: + raise ValueError( + f"The {tag} tag in {line} is not in MASTER_TAG_LIST and is not a comment, something is wrong with this input data!" + ) tag_object = get_tag_object(tag) if len(line) == 2: value: Any = line[1].strip() elif len(line) == 1: - value = '' #exception for tags where only tagname is used, e.g. dump-only tag + value = ( + "" # exception for tags where only tagname is used, e.g. dump-only tag + ) else: - raise ValueError(f'The len(line.split(maxsplit=1)) of {line} should never not be 1 or 2') + raise ValueError( + f"The len(line.split(maxsplit=1)) of {line} should never not be 1 or 2" + ) return tag_object, tag, value @staticmethod def _store_value(params, tag_object, tag, value): - if tag_object.can_repeat: #store tags that can repeat in a list - if not tag in params: + if tag_object.can_repeat: # store tags that can repeat in a list + if tag not in params: params[tag] = [] params[tag].append(value) else: if tag in params: - raise ValueError(f'The \'{tag}\' tag appears multiple times in this input when it should not!') + raise ValueError( + f"The '{tag}' tag appears multiple times in this input when it should not!" + ) params[tag] = value return params @staticmethod def _gather_tags(lines): - #gather all tags broken across lines into single string for processing later - total_tag = '' + # gather all tags broken across lines into single string for processing later + total_tag = "" gathered_string = [] for line in lines: - if line[-1] == '\\': #then tag is continued on next line - total_tag += line[:-1].strip() + ' ' #remove \ and any extra whitespace - elif total_tag: #then finished with line continuations + if line[-1] == "\\": # then tag is continued on next line + total_tag += ( + line[:-1].strip() + " " + ) # remove \ and any extra whitespace + elif total_tag: # then finished with line continuations total_tag += line gathered_string.append(total_tag) - total_tag = '' - else: #then append line like normal + total_tag = "" + else: # then append line like normal gathered_string.append(line) return gathered_string @@ -207,32 +235,42 @@ def structure(self): return structure @classmethod - def from_str(cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True) -> Self: + def from_str( + cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True + ) -> Self: """Read an JDFTXInfile object from a string. Args: string (str): JDFTXInfile string - Returns: + Returns + ------- JDFTXInfile object """ lines: list[str] = list(clean_lines(string.splitlines())) lines = cls._gather_tags(lines) params: dict[str, Any] = {} - #process all tag value lines using specified tag formats in MASTER_TAG_LIST + # process all tag value lines using specified tag formats in MASTER_TAG_LIST for line in lines: tag_object, tag, value = cls._preprocess_line(line) processed_value = tag_object.read(tag, value) - params = cls._store_value(params, tag_object, tag, processed_value) #this will change with tag categories - - if 'include' in params: - for filename in params['include']: - params.update(cls.from_file(filename, dont_require_structure = True)) - del params['include'] - - if not dont_require_structure and not 'lattice' in params and not 'ion' in params and not 'ion-species' in params: - raise ValueError('This input file is missing required structure tags') + params = cls._store_value( + params, tag_object, tag, processed_value + ) # this will change with tag categories + + if "include" in params: + for filename in params["include"]: + params.update(cls.from_file(filename, dont_require_structure=True)) + del params["include"] + + if ( + not dont_require_structure + and "lattice" not in params + and "ion" not in params + and "ion-species" not in params + ): + raise ValueError("This input file is missing required structure tags") # if 'lattice' in params and 'ion' in params: #skips if reading a partial input file added using the include tag # structure = cls.to_pmg_structure(cls(params)) @@ -251,21 +289,25 @@ def from_str(cls, string: str, dont_require_structure: bool = False, sort_tags: @classmethod def to_JDFTXStructure(cls, JDFTXInfile, sort_structure: bool = False): - '''converts JDFTx lattice, lattice-scale, ion tags into JDFTXStructure, with Pymatgen structure as attribute''' - #use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities + """Converts JDFTx lattice, lattice-scale, ion tags into JDFTXStructure, with Pymatgen structure as attribute""" + # use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities JDFTXInfile = cls.get_dict_representation(JDFTXInfile) - return JDFTXStructure._from_JDFTXInfile(JDFTXInfile, sort_structure = sort_structure) + return JDFTXStructure._from_JDFTXInfile( + JDFTXInfile, sort_structure=sort_structure + ) @classmethod def to_pmg_structure(cls, JDFTXInfile, sort_structure: bool = False): - '''converts JDFTx lattice, lattice-scale, ion tags into Pymatgen structure''' - #use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities + """Converts JDFTx lattice, lattice-scale, ion tags into Pymatgen structure""" + # use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities JDFTXInfile = cls.get_dict_representation(JDFTXInfile) - return JDFTXStructure._from_JDFTXInfile(JDFTXInfile, sort_structure = sort_structure).structure + return JDFTXStructure._from_JDFTXInfile( + JDFTXInfile, sort_structure=sort_structure + ).structure @staticmethod def _needs_conversion(conversion, value): - #value will be in one of these formats: + # value will be in one of these formats: # dict-to-list: # dict # list[dicts] (repeat tags in dict representation) @@ -273,47 +315,63 @@ def _needs_conversion(conversion, value): # list # list[lists] (repeat tags in list representation or lattice in list representation) - if conversion == 'list-to-dict': + if conversion == "list-to-dict": flag = False - elif conversion == 'dict-to-list': + elif conversion == "dict-to-list": flag = True - if isinstance(value, dict): #value is like {'subtag': 'subtag_value'} - return flag - elif all([isinstance(x, dict) for x in value]): #value is like [{'subtag': 'subtag_value'}, {'subtag': 'subtag_value'}] + if isinstance(value, dict) or all( + [isinstance(x, dict) for x in value] + ): # value is like {'subtag': 'subtag_value'} return flag else: return not flag @classmethod def get_list_representation(cls, JDFTXInfile): - reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys = True)) - #rest of code assumes lists are lists and not np.arrays - reformatted_params = {k: v.tolist() if isinstance(v, np.ndarray) else v for k, v in reformatted_params.items()} + reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys=True)) + # rest of code assumes lists are lists and not np.arrays + reformatted_params = { + k: v.tolist() if isinstance(v, np.ndarray) else v + for k, v in reformatted_params.items() + } for tag, value in reformatted_params.items(): tag_object = get_tag_object(tag) if tag_object.allow_list_representation and tag_object._is_tag_container: - if cls._needs_conversion('dict-to-list', value): - reformatted_params.update({tag: tag_object.get_list_representation(tag, value)}) + if cls._needs_conversion("dict-to-list", value): + reformatted_params.update( + {tag: tag_object.get_list_representation(tag, value)} + ) return cls(reformatted_params) @classmethod def get_dict_representation(cls, JDFTXInfile): - reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys = True)) - #rest of code assumes lists are lists and not np.arrays - reformatted_params = {k: v.tolist() if isinstance(v, np.ndarray) else v for k, v in reformatted_params.items()} + reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys=True)) + # rest of code assumes lists are lists and not np.arrays + reformatted_params = { + k: v.tolist() if isinstance(v, np.ndarray) else v + for k, v in reformatted_params.items() + } for tag, value in reformatted_params.items(): tag_object = get_tag_object(tag) if tag_object.allow_list_representation and tag_object._is_tag_container: - if cls._needs_conversion('list-to-dict', value): - reformatted_params.update({tag: tag_object.get_dict_representation(tag, value)}) + if cls._needs_conversion("list-to-dict", value): + reformatted_params.update( + {tag: tag_object.get_dict_representation(tag, value)} + ) return cls(reformatted_params) - def validate_tags(self, try_auto_type_fix: bool = False, error_on_failed_fix: bool = True, - return_list_rep: bool = False): + def validate_tags( + self, + try_auto_type_fix: bool = False, + error_on_failed_fix: bool = True, + return_list_rep: bool = False, + ): for tag in self: tag_object = get_tag_object(tag) - checked_tags, is_tag_valid, value = tag_object.validate_value_type(tag, self[tag], try_auto_type_fix = try_auto_type_fix) + checked_tags, is_tag_valid, value = tag_object.validate_value_type( + tag, self[tag], try_auto_type_fix=try_auto_type_fix + ) if isinstance(is_tag_valid, list): checked_tags = flatten_list(tag, checked_tags) is_tag_valid = flatten_list(tag, is_tag_valid) @@ -322,23 +380,29 @@ def validate_tags(self, try_auto_type_fix: bool = False, error_on_failed_fix: bo should_warn = not is_tag_valid if return_list_rep: - if tag_object.allow_list_representation: #converts newly formatted tag into list repr + if ( + tag_object.allow_list_representation + ): # converts newly formatted tag into list repr value = tag_object.get_list_representation(tag, value) if error_on_failed_fix and should_warn and try_auto_type_fix: - raise ValueError(f'The {tag} tag with value:\n{self[tag]}\ncould not be fixed!') + raise ValueError( + f"The {tag} tag with value:\n{self[tag]}\ncould not be fixed!" + ) if try_auto_type_fix and is_tag_valid: self.update({tag: value}) if should_warn: - warnmsg = f'The {tag} tag with value:\n{self[tag]}\nhas incorrect typing!\n Subtag IsValid?\n' + warnmsg = f"The {tag} tag with value:\n{self[tag]}\nhas incorrect typing!\n Subtag IsValid?\n" for i in range(len(checked_tags)): - warnmsg += f' {checked_tags[i]} {is_tag_valid[i]}\n' + warnmsg += f" {checked_tags[i]} {is_tag_valid[i]}\n" warnings.warn(warnmsg) + @dataclass class JDFTXStructure(MSONable): """Object for representing the data in JDFTXStructure tags - Attributes: + Attributes + ---------- structure: Associated Structure. selective_dynamics: Selective dynamics attribute for each site if available. A Nx1 array of booleans. @@ -358,13 +422,15 @@ def __post_init__(self): if not selective_dynamics.all(): site_properties["selective_dynamics"] = selective_dynamics - #create new copy of structure so can add selective dynamics and sort atoms if needed + # create new copy of structure so can add selective dynamics and sort atoms if needed structure = Structure.from_sites(self.structure) - self.structure = structure.copy(site_properties = site_properties) + self.structure = structure.copy(site_properties=site_properties) if self.sort_structure: self.structure = self.structure.get_sorted_structure() else: - raise ValueError("Disordered structure with partial occupancies cannot be converted into JDFTXStructure!") + raise ValueError( + "Disordered structure with partial occupancies cannot be converted into JDFTXStructure!" + ) def __repr__(self) -> str: return self.get_str() @@ -375,39 +441,48 @@ def __str__(self) -> str: @property def natoms(self) -> list[int]: - """Sequence of number of sites of each type associated with JDFTXStructure - """ + """Sequence of number of sites of each type associated with JDFTXStructure""" syms: list[str] = [site.specie.symbol for site in self.structure] return [len(tuple(a[1])) for a in itertools.groupby(syms)] @classmethod - def from_str(cls, data:str): + def from_str(cls, data: str): return cls.from_JDFTXInfile(JDFTXInfile.from_str(data)) @classmethod def from_file(cls, filename: str): - return cls.from_JDFTXInfile(JDFTXInfile.from_file(filename)) + return cls._from_JDFTXInfile(JDFTXInfile.from_file(filename)) @classmethod def _from_JDFTXInfile(cls, JDFTXInfile, sort_structure: bool = False): - lattice = np.array([JDFTXInfile['lattice'][x] for x in JDFTXInfile['lattice']]) - if 'latt-scale' in JDFTXInfile: - latt_scale = np.array([[JDFTXInfile['latt-scale'][x] for x in ['s0', 's1', 's2']]]) + lattice = np.array([JDFTXInfile["lattice"][x] for x in JDFTXInfile["lattice"]]) + if "latt-scale" in JDFTXInfile: + latt_scale = np.array( + [[JDFTXInfile["latt-scale"][x] for x in ["s0", "s1", "s2"]]] + ) lattice *= latt_scale - lattice = lattice.T #convert to row vector format - lattice *= (const.value('Bohr radius') * 10**10) #Bohr radius in Ang; convert to Ang - - atomic_symbols = [x['species-id'] for x in JDFTXInfile['ion']] - coords = np.array([[x['x0'], x['x1'], x['x2']] for x in JDFTXInfile['ion']]) - selective_dynamics = np.array([x['moveScale'] for x in JDFTXInfile['ion']]) - - coords_are_cartesian = False #is default for JDFTx - if 'coords-type' in JDFTXInfile: - coords_are_cartesian = (JDFTXInfile['coords-type'] == 'Cartesian') - - struct = Structure(lattice, atomic_symbols, coords, to_unit_cell = False, - validate_proximity = False, coords_are_cartesian = coords_are_cartesian) - return cls(struct, selective_dynamics, sort_structure = sort_structure) + lattice = lattice.T # convert to row vector format + lattice *= ( + const.value("Bohr radius") * 10**10 + ) # Bohr radius in Ang; convert to Ang + + atomic_symbols = [x["species-id"] for x in JDFTXInfile["ion"]] + coords = np.array([[x["x0"], x["x1"], x["x2"]] for x in JDFTXInfile["ion"]]) + selective_dynamics = np.array([x["moveScale"] for x in JDFTXInfile["ion"]]) + + coords_are_cartesian = False # is default for JDFTx + if "coords-type" in JDFTXInfile: + coords_are_cartesian = JDFTXInfile["coords-type"] == "Cartesian" + + struct = Structure( + lattice, + atomic_symbols, + coords, + to_unit_cell=False, + validate_proximity=False, + coords_are_cartesian=coords_are_cartesian, + ) + return cls(struct, selective_dynamics, sort_structure=sort_structure) def get_str(self, in_cart_coords: bool = False) -> str: """Return a string to be written as JDFTXInfile tags. Allows extra options as @@ -416,23 +491,27 @@ def get_str(self, in_cart_coords: bool = False) -> str: Args: in_cart_coords (bool): Whether coordinates are output in direct or Cartesian - Returns: + Returns + ------- str: representation of JDFTXInfile structure tags """ JDFTX_tagdict = {} lattice = np.copy(self.structure.lattice.matrix) - lattice = lattice.T #transpose to get into column-vector format - lattice /= (const.value('Bohr radius') * 10**10) #Bohr radius in Ang; convert to Bohr + lattice = lattice.T # transpose to get into column-vector format + lattice /= ( + const.value("Bohr radius") * 10**10 + ) # Bohr radius in Ang; convert to Bohr - JDFTX_tagdict['lattice'] = lattice - JDFTX_tagdict['ion'] = [] + JDFTX_tagdict["lattice"] = lattice + JDFTX_tagdict["ion"] = [] for i, site in enumerate(self.structure): coords = site.coords if in_cart_coords else site.frac_coords - sd = self.selective_dynamics[i] - if sd is None: + if self.selective_dynamics is not None: + sd = self.selective_dynamics[i] + else: sd = 1 - JDFTX_tagdict['ion'].append([site.label, *coords, sd]) + JDFTX_tagdict["ion"].append([site.label, *coords, sd]) return str(JDFTXInfile.from_dict(JDFTX_tagdict)) @@ -445,10 +524,12 @@ def write_file(self, filename: PathLike, **kwargs) -> None: def as_dict(self) -> dict: """MSONable dict.""" - return {"@module": type(self).__module__, "@class": type(self).__name__, - "structure": self.structure.as_dict(), - "selective_dynamics": np.array(self.selective_dynamics).tolist(), - } + return { + "@module": type(self).__module__, + "@class": type(self).__name__, + "structure": self.structure.as_dict(), + "selective_dynamics": np.array(self.selective_dynamics).tolist(), + } @classmethod def from_dict(cls, params: dict) -> Self: @@ -456,8 +537,11 @@ def from_dict(cls, params: dict) -> Self: Args: dct (dict): Dict representation. - Returns: + Returns + ------- JDFTXStructure """ - return cls(Structure.from_dict(params["structure"]), - selective_dynamics = params["selective_dynamics"]) + return cls( + Structure.from_dict(params["structure"]), + selective_dynamics=params["selective_dynamics"], + ) diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index 2a2bc33d13..0ad358776a 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -1,675 +1,1077 @@ from copy import deepcopy -from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag +from .generic_tags import ( + BoolTag, + FloatTag, + IntTag, + MultiformatTag, + StrTag, + TagContainer, +) - -#simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags +# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags JDFTXMinimize_subtagdict = { - 'alphaTincreaseFactor': FloatTag(), - 'alphaTmin': FloatTag(), - 'alphaTreduceFactor': FloatTag(), - 'alphaTstart': FloatTag(), - 'dirUpdateScheme': StrTag(options = ['FletcherReeves', 'HestenesStiefellL-BFGS', 'PolakRibiere', 'SteepestDescent']), - 'energyDiffThreshold': FloatTag(), - 'fdTest': BoolTag(), - 'history': IntTag(), - 'knormThreshold': FloatTag(), - 'linminMethod': StrTag(options = ['CubicWolfe', 'DirUpdateRecommended', 'Quad', 'Relax']), - 'nAlphaAdjustMax': FloatTag(), - 'nEnergyDiff': IntTag(), - 'nIterations': IntTag(), - 'updateTestStepSize': BoolTag(), - 'wolfeEnergy': FloatTag(), - 'wolfeGradient': FloatTag(), - } + "alphaTincreaseFactor": FloatTag(), + "alphaTmin": FloatTag(), + "alphaTreduceFactor": FloatTag(), + "alphaTstart": FloatTag(), + "dirUpdateScheme": StrTag( + options=[ + "FletcherReeves", + "HestenesStiefellL-BFGS", + "PolakRibiere", + "SteepestDescent", + ] + ), + "energyDiffThreshold": FloatTag(), + "fdTest": BoolTag(), + "history": IntTag(), + "knormThreshold": FloatTag(), + "linminMethod": StrTag( + options=["CubicWolfe", "DirUpdateRecommended", "Quad", "Relax"] + ), + "nAlphaAdjustMax": FloatTag(), + "nEnergyDiff": IntTag(), + "nIterations": IntTag(), + "updateTestStepSize": BoolTag(), + "wolfeEnergy": FloatTag(), + "wolfeGradient": FloatTag(), +} JDFTXFluid_subtagdict = { - 'epsBulk': FloatTag(), - 'epsInf': FloatTag(), - 'epsLJ': FloatTag(), - 'Nnorm': FloatTag(), - 'pMol': FloatTag(), - 'poleEl': FloatTag(can_repeat = True), - 'Pvap': FloatTag(), - 'quad_nAlpha': FloatTag(), - 'quad_nBeta': FloatTag(), - 'quad_nGamma': FloatTag(), - 'representation': TagContainer(subtags = {'MuEps': FloatTag(), 'Pomega': FloatTag(), 'PsiAlpha': FloatTag()}), - 'Res': FloatTag(), - 'Rvdw': FloatTag(), - 's2quadType': StrTag(options = ['10design60', '11design70', '12design84', '13design94', - '14design108', '15design120', '16design144', '17design156', - '18design180', '19design204', '20design216', '21design240', - '7design24', '8design36', '9design48', 'Euler', - 'Icosahedron', 'Octahedron', 'Tetrahedron']), - 'sigmaBulk': FloatTag(), - 'tauNuc': FloatTag(), - 'translation': StrTag(options = ['ConstantSpline', 'Fourier', 'LinearSpline']), - } + "epsBulk": FloatTag(), + "epsInf": FloatTag(), + "epsLJ": FloatTag(), + "Nnorm": FloatTag(), + "pMol": FloatTag(), + "poleEl": FloatTag(can_repeat=True), + "Pvap": FloatTag(), + "quad_nAlpha": FloatTag(), + "quad_nBeta": FloatTag(), + "quad_nGamma": FloatTag(), + "representation": TagContainer( + subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), "PsiAlpha": FloatTag()} + ), + "Res": FloatTag(), + "Rvdw": FloatTag(), + "s2quadType": StrTag( + options=[ + "10design60", + "11design70", + "12design84", + "13design94", + "14design108", + "15design120", + "16design144", + "17design156", + "18design180", + "19design204", + "20design216", + "21design240", + "7design24", + "8design36", + "9design48", + "Euler", + "Icosahedron", + "Octahedron", + "Tetrahedron", + ] + ), + "sigmaBulk": FloatTag(), + "tauNuc": FloatTag(), + "translation": StrTag(options=["ConstantSpline", "Fourier", "LinearSpline"]), +} MASTER_TAG_LIST = { - 'extrafiles': { - 'include': StrTag(can_repeat = True), + "extrafiles": { + "include": StrTag(can_repeat=True), }, - 'structure': { - 'latt-scale': TagContainer(allow_list_representation = True, - subtags = { - 's0': IntTag(write_tagname = False, optional = False), - 's1': IntTag(write_tagname = False, optional = False), - 's2': IntTag(write_tagname = False, optional = False), - }), - 'latt-move-scale': TagContainer(allow_list_representation = True, - subtags = { - 's0': FloatTag(write_tagname = False, optional = False), - 's1': FloatTag(write_tagname = False, optional = False), - 's2': FloatTag(write_tagname = False, optional = False), - }), - 'coords-type': StrTag(options = ['Cartesian', 'Lattice']), - #TODO: change lattice tag into MultiformatTag for different symmetry options - 'lattice': TagContainer(linebreak_Nth_entry = 3, optional = False, allow_list_representation = True, - subtags = { - 'R00': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R01': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R02': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R10': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R11': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R12': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R20': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R21': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R22': FloatTag(write_tagname = False, optional = False, prec = 12), - }), - 'ion': TagContainer(can_repeat = True, optional = False, allow_list_representation = True, - subtags = { - 'species-id': StrTag(write_tagname = False, optional = False), - 'x0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'x1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'x2': FloatTag(write_tagname = False, optional = False, prec = 12), - 'v': TagContainer(allow_list_representation = True, - subtags = { - 'vx0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'vx1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'vx2': FloatTag(write_tagname = False, optional = False, prec = 12), - }), - 'moveScale': IntTag(write_tagname = False, optional = False), - }), - 'perturb-ion': TagContainer( - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atom': IntTag(write_tagname = False, optional = False), - 'dx0': FloatTag(write_tagname = False, optional = False), - 'dx1': FloatTag(write_tagname = False, optional = False), - 'dx2': FloatTag(write_tagname = False, optional = False), - }), - 'core-overlap-check': StrTag(options = ['additive', 'vector', 'none']), - 'ion-species': StrTag(can_repeat = True, optional = False), - 'cache-projectors': BoolTag(), - 'ion-width': MultiformatTag( - format_options = [ - StrTag(options = ['Ecut', 'fftbox']), - FloatTag(), - ]), + "structure": { + "latt-scale": TagContainer( + allow_list_representation=True, + subtags={ + "s0": IntTag(write_tagname=False, optional=False), + "s1": IntTag(write_tagname=False, optional=False), + "s2": IntTag(write_tagname=False, optional=False), + }, + ), + "latt-move-scale": TagContainer( + allow_list_representation=True, + subtags={ + "s0": FloatTag(write_tagname=False, optional=False), + "s1": FloatTag(write_tagname=False, optional=False), + "s2": FloatTag(write_tagname=False, optional=False), + }, + ), + "coords-type": StrTag(options=["Cartesian", "Lattice"]), + # TODO: change lattice tag into MultiformatTag for different symmetry options + "lattice": TagContainer( + linebreak_Nth_entry=3, + optional=False, + allow_list_representation=True, + subtags={ + "R00": FloatTag(write_tagname=False, optional=False, prec=12), + "R01": FloatTag(write_tagname=False, optional=False, prec=12), + "R02": FloatTag(write_tagname=False, optional=False, prec=12), + "R10": FloatTag(write_tagname=False, optional=False, prec=12), + "R11": FloatTag(write_tagname=False, optional=False, prec=12), + "R12": FloatTag(write_tagname=False, optional=False, prec=12), + "R20": FloatTag(write_tagname=False, optional=False, prec=12), + "R21": FloatTag(write_tagname=False, optional=False, prec=12), + "R22": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), + "ion": TagContainer( + can_repeat=True, + optional=False, + allow_list_representation=True, + subtags={ + "species-id": StrTag(write_tagname=False, optional=False), + "x0": FloatTag(write_tagname=False, optional=False, prec=12), + "x1": FloatTag(write_tagname=False, optional=False, prec=12), + "x2": FloatTag(write_tagname=False, optional=False, prec=12), + "v": TagContainer( + allow_list_representation=True, + subtags={ + "vx0": FloatTag(write_tagname=False, optional=False, prec=12), + "vx1": FloatTag(write_tagname=False, optional=False, prec=12), + "vx2": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), + "moveScale": IntTag(write_tagname=False, optional=False), + }, + ), + "perturb-ion": TagContainer( + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atom": IntTag(write_tagname=False, optional=False), + "dx0": FloatTag(write_tagname=False, optional=False), + "dx1": FloatTag(write_tagname=False, optional=False), + "dx2": FloatTag(write_tagname=False, optional=False), + } + ), + "core-overlap-check": StrTag(options=["additive", "vector", "none"]), + "ion-species": StrTag(can_repeat=True, optional=False), + "cache-projectors": BoolTag(), + "ion-width": MultiformatTag( + format_options=[ + StrTag(options=["Ecut", "fftbox"]), + FloatTag(), + ] + ), }, - 'symmetries': { - 'symmetries': StrTag(options = ['automatic', 'manual', 'none']), - 'symmetry-threshold': FloatTag(), - 'symmetry-matrix': TagContainer(linebreak_Nth_entry = 3, can_repeat = True, allow_list_representation = True, - subtags = { - 's00': IntTag(write_tagname = False, optional = False), - 's01': IntTag(write_tagname = False, optional = False), - 's02': IntTag(write_tagname = False, optional = False), - 's10': IntTag(write_tagname = False, optional = False), - 's11': IntTag(write_tagname = False, optional = False), - 's12': IntTag(write_tagname = False, optional = False), - 's20': IntTag(write_tagname = False, optional = False), - 's21': IntTag(write_tagname = False, optional = False), - 's22': IntTag(write_tagname = False, optional = False), - 'a0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'a1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'a2': FloatTag(write_tagname = False, optional = False, prec = 12), - }), + "symmetries": { + "symmetries": StrTag(options=["automatic", "manual", "none"]), + "symmetry-threshold": FloatTag(), + "symmetry-matrix": TagContainer( + linebreak_Nth_entry=3, + can_repeat=True, + allow_list_representation=True, + subtags={ + "s00": IntTag(write_tagname=False, optional=False), + "s01": IntTag(write_tagname=False, optional=False), + "s02": IntTag(write_tagname=False, optional=False), + "s10": IntTag(write_tagname=False, optional=False), + "s11": IntTag(write_tagname=False, optional=False), + "s12": IntTag(write_tagname=False, optional=False), + "s20": IntTag(write_tagname=False, optional=False), + "s21": IntTag(write_tagname=False, optional=False), + "s22": IntTag(write_tagname=False, optional=False), + "a0": FloatTag(write_tagname=False, optional=False, prec=12), + "a1": FloatTag(write_tagname=False, optional=False, prec=12), + "a2": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), }, - 'k-mesh': { - 'kpoint': TagContainer(can_repeat = True, allow_list_representation = True, - subtags = { - 'k0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'k1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'k2': FloatTag(write_tagname = False, optional = False, prec = 12), - 'weight': FloatTag(write_tagname = False, optional = False, prec = 12), - }), - 'kpoint-folding': TagContainer(allow_list_representation = True, - subtags = { - 'n0': IntTag(write_tagname = False, optional = False), - 'n1': IntTag(write_tagname = False, optional = False), - 'n2': IntTag(write_tagname = False, optional = False), - }), - 'kpoint-reduce-inversion': BoolTag(), + "k-mesh": { + "kpoint": TagContainer( + can_repeat=True, + allow_list_representation=True, + subtags={ + "k0": FloatTag(write_tagname=False, optional=False, prec=12), + "k1": FloatTag(write_tagname=False, optional=False, prec=12), + "k2": FloatTag(write_tagname=False, optional=False, prec=12), + "weight": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), + "kpoint-folding": TagContainer( + allow_list_representation=True, + subtags={ + "n0": IntTag(write_tagname=False, optional=False), + "n1": IntTag(write_tagname=False, optional=False), + "n2": IntTag(write_tagname=False, optional=False), + }, + ), + "kpoint-reduce-inversion": BoolTag(), }, - 'electronic': { - 'elec-ex-corr': MultiformatTag( - format_options = [ - #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here - # use the LibXC version instead (hyb-gga-HSE06) - StrTag(write_tagname = False, - options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', - 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', - 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), - #TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcX': StrTag(write_tagname = False, optional = False), - 'funcC': StrTag(write_tagname = False, optional = False)}), - #TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcXC': StrTag(write_tagname = False, optional = False)}), - ]), - 'elec-ex-corr-compare':MultiformatTag(can_repeat = True, - format_options = [ - #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here - # use the LibXC version instead (hyb-gga-HSE06) - StrTag(write_tagname = False, - options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', - 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', - 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), - #TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcX': StrTag(write_tagname = False, optional = False), - 'funcC': StrTag(write_tagname = False, optional = False)}), - #TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcXC': StrTag(write_tagname = False, optional = False)}), - ]), - 'exchange-block-size': IntTag(), - 'exchange-outer-loop': IntTag(), - 'exchange-parameters': TagContainer( - subtags = { - 'exxScale': FloatTag(write_tagname = False, optional = False), - 'exxOmega': FloatTag(write_tagname = False), - }), - 'exchange-params': TagContainer(multiline_tag = True, - subtags = { - 'blockSize': IntTag(), - 'nOuterVxx': IntTag(), - }), - 'exchange-regularization': StrTag(options = ['AuxiliaryFunction', 'None', 'ProbeChargeEwald', - 'SphericalTruncated', 'WignerSeitzTruncated']), - 'tau-core': TagContainer( - subtags = { - 'species-id': StrTag(write_tagname = False, optional = False), - 'rCut': FloatTag(write_tagname = False), - 'plot': BoolTag(write_tagname = False), - }), - 'lj-override': FloatTag(), - 'van-der-waals': MultiformatTag( - format_options = [ - StrTag(options = ['D3']), - FloatTag(), - ]), - 'elec-cutoff': TagContainer(allow_list_representation = True, - subtags = { - 'Ecut': FloatTag(write_tagname = False, optional = False), - 'EcutRho': FloatTag(write_tagname = False), - }), - 'elec-smearing': TagContainer(allow_list_representation = True, - subtags = { - 'smearingType': StrTag(options = ['Cold', 'Fermi', 'Gauss', 'MP1'], write_tagname = False, optional = False), - 'smearingWidth': FloatTag(write_tagname = False, optional = False), - }), - 'elec-n-bands': IntTag(), - 'spintype': StrTag(options = ['no-spin', 'spin-orbit', 'vector-spin', 'z-spin']), + "electronic": { + "elec-ex-corr": MultiformatTag( + format_options=[ + # note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here + # use the LibXC version instead (hyb-gga-HSE06) + StrTag( + write_tagname=False, + options=[ + "gga", + "gga-PBE", + "gga-PBEsol", + "gga-PW91", + "Hartree-Fock", + "hyb-PBE0", + "lda", + "lda-PW", + "lda-PW-prec", + "lda-PZ", + "lda-Teter", + "lda-VWN", + "mgga-revTPSS", + "mgga-TPSS", + "orb-GLLBsc", + "pot-LB94", + ], + ), + # TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={ + "funcX": StrTag(write_tagname=False, optional=False), + "funcC": StrTag(write_tagname=False, optional=False), + } + ), + # TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={"funcXC": StrTag(write_tagname=False, optional=False)} + ), + ] + ), + "elec-ex-corr-compare": MultiformatTag( + can_repeat=True, + format_options=[ + # note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here + # use the LibXC version instead (hyb-gga-HSE06) + StrTag( + write_tagname=False, + options=[ + "gga", + "gga-PBE", + "gga-PBEsol", + "gga-PW91", + "Hartree-Fock", + "hyb-PBE0", + "lda", + "lda-PW", + "lda-PW-prec", + "lda-PZ", + "lda-Teter", + "lda-VWN", + "mgga-revTPSS", + "mgga-TPSS", + "orb-GLLBsc", + "pot-LB94", + ], + ), + # TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={ + "funcX": StrTag(write_tagname=False, optional=False), + "funcC": StrTag(write_tagname=False, optional=False), + } + ), + # TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={"funcXC": StrTag(write_tagname=False, optional=False)} + ), + ], + ), + "exchange-block-size": IntTag(), + "exchange-outer-loop": IntTag(), + "exchange-parameters": TagContainer( + subtags={ + "exxScale": FloatTag(write_tagname=False, optional=False), + "exxOmega": FloatTag(write_tagname=False), + } + ), + "exchange-params": TagContainer( + multiline_tag=True, + subtags={ + "blockSize": IntTag(), + "nOuterVxx": IntTag(), + }, + ), + "exchange-regularization": StrTag( + options=[ + "AuxiliaryFunction", + "None", + "ProbeChargeEwald", + "SphericalTruncated", + "WignerSeitzTruncated", + ] + ), + "tau-core": TagContainer( + subtags={ + "species-id": StrTag(write_tagname=False, optional=False), + "rCut": FloatTag(write_tagname=False), + "plot": BoolTag(write_tagname=False), + } + ), + "lj-override": FloatTag(), + "van-der-waals": MultiformatTag( + format_options=[ + StrTag(options=["D3"]), + FloatTag(), + ] + ), + "elec-cutoff": TagContainer( + allow_list_representation=True, + subtags={ + "Ecut": FloatTag(write_tagname=False, optional=False), + "EcutRho": FloatTag(write_tagname=False), + }, + ), + "elec-smearing": TagContainer( + allow_list_representation=True, + subtags={ + "smearingType": StrTag( + options=["Cold", "Fermi", "Gauss", "MP1"], + write_tagname=False, + optional=False, + ), + "smearingWidth": FloatTag(write_tagname=False, optional=False), + }, + ), + "elec-n-bands": IntTag(), + "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", "z-spin"]), #'initial-magnetic-moments': StructureDeferredTagContainer(), - 'elec-initial-magnetization': TagContainer( - subtags = { - 'M': FloatTag(write_tagname = False, optional = False), - 'constrain': BoolTag(write_tagname = False, optional = False), - }), - 'target-Bz': FloatTag(), - 'elec-initial-charge': FloatTag(), - 'converge-empty-states': BoolTag(), - 'band-unfold': TagContainer(linebreak_Nth_entry = 3, allow_list_representation = True, - subtags = { - 'M00': IntTag(write_tagname = False, optional = False), - 'M01': IntTag(write_tagname = False, optional = False), - 'M02': IntTag(write_tagname = False, optional = False), - 'M10': IntTag(write_tagname = False, optional = False), - 'M11': IntTag(write_tagname = False, optional = False), - 'M12': IntTag(write_tagname = False, optional = False), - 'M20': IntTag(write_tagname = False, optional = False), - 'M21': IntTag(write_tagname = False, optional = False), - 'M22': IntTag(write_tagname = False, optional = False), - }), - 'basis': StrTag(options = ['kpoint-dependent', 'single']), - 'fftbox': TagContainer(allow_list_representation = True, - subtags = { - 'S0': IntTag(write_tagname = False, optional = False), - 'S1': IntTag(write_tagname = False, optional = False), - 'S2': IntTag(write_tagname = False, optional = False), - }), - 'electric-field': TagContainer(allow_list_representation = True, - subtags = { - 'Ex': IntTag(write_tagname = False, optional = False), - 'Ey': IntTag(write_tagname = False, optional = False), - 'Ez': IntTag(write_tagname = False, optional = False), - }), - 'perturb-electric-field': TagContainer(allow_list_representation = True, - subtags = { - 'Ex': IntTag(write_tagname = False, optional = False), - 'Ey': IntTag(write_tagname = False, optional = False), - 'Ez': IntTag(write_tagname = False, optional = False), - }), - 'box-potential': TagContainer(can_repeat = True, - subtags = { - 'xmin': FloatTag(write_tagname = False, optional = False), - 'xmax': FloatTag(write_tagname = False, optional = False), - 'ymin': FloatTag(write_tagname = False, optional = False), - 'ymax': FloatTag(write_tagname = False, optional = False), - 'zmin': FloatTag(write_tagname = False, optional = False), - 'zmax': FloatTag(write_tagname = False, optional = False), - 'Vin': FloatTag(write_tagname = False, optional = False), - 'Vout': FloatTag(write_tagname = False, optional = False), - 'convolve_radius': FloatTag(write_tagname = False), - }), - 'ionic-gaussian-potential': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'U0': FloatTag(write_tagname = False, optional = False), - 'sigma': FloatTag(write_tagname = False, optional = False), - 'geometry': StrTag(options = ['Spherical', 'Cylindrical', 'Planar'], write_tagname = False, optional = False), - }), - 'bulk-epsilon': TagContainer( - subtags = { - 'DtotFile': StrTag(write_tagname = False, optional = False), - 'Ex': FloatTag(write_tagname = False), - 'Ey': FloatTag(write_tagname = False), - 'Ez': FloatTag(write_tagname = False), - }), - 'charged-defect': TagContainer(can_repeat = True, - subtags = { - 'x0': FloatTag(write_tagname = False, optional = False), - 'x1': FloatTag(write_tagname = False, optional = False), - 'x2': FloatTag(write_tagname = False, optional = False), - 'q': FloatTag(write_tagname = False, optional = False), - 'sigma': FloatTag(write_tagname = False, optional = False), - }), - 'charged-defect-correction': TagContainer( - subtags = { - 'Slab': TagContainer( - subtags = { - 'dir': StrTag(options = ['100', '010', '001'], write_tagname = False), - }), - 'DtotFile': StrTag(write_tagname = False, optional = False), - 'Eps': MultiformatTag( - format_options = [ - FloatTag(write_tagname = False, optional = False), - StrTag(write_tagname = False, optional = False), - ]), - 'rMin': FloatTag(write_tagname = False, optional = False), - 'rSigma': FloatTag(write_tagname = False, optional = False), - }), - 'Cprime-params': TagContainer( - subtags = { - 'dk': FloatTag(write_tagname = False), - 'degeneracyThreshold': FloatTag(write_tagname = False), - 'vThreshold': FloatTag(write_tagname = False), - 'realSpaceTruncated': BoolTag(write_tagname = False), - }), - 'electron-scattering': TagContainer(multiline_tag = True, - subtags = { - 'eta': FloatTag(optional = False), - 'Ecut': FloatTag(), - 'fCut': FloatTag(), - 'omegaMax': FloatTag(), - 'RPA': BoolTag(), - 'dumpEpsilon': BoolTag(), - 'slabResponse': BoolTag(), - 'EcutTransverse': FloatTag(), - 'computeRange': TagContainer( - subtags = { - 'iqStart': FloatTag(write_tagname = False, optional = False), - 'iqStop': FloatTag(write_tagname = False, optional = False)}), - }), - 'perturb-test': BoolTag(write_value = False), - 'perturb-wavevector': TagContainer( - subtags = { - 'q0': FloatTag(write_tagname = False, optional = False), - 'q1': FloatTag(write_tagname = False, optional = False), - 'q2': FloatTag(write_tagname = False, optional = False), - }), + "elec-initial-magnetization": TagContainer( + subtags={ + "M": FloatTag(write_tagname=False, optional=False), + "constrain": BoolTag(write_tagname=False, optional=False), + } + ), + "target-Bz": FloatTag(), + "elec-initial-charge": FloatTag(), + "converge-empty-states": BoolTag(), + "band-unfold": TagContainer( + linebreak_Nth_entry=3, + allow_list_representation=True, + subtags={ + "M00": IntTag(write_tagname=False, optional=False), + "M01": IntTag(write_tagname=False, optional=False), + "M02": IntTag(write_tagname=False, optional=False), + "M10": IntTag(write_tagname=False, optional=False), + "M11": IntTag(write_tagname=False, optional=False), + "M12": IntTag(write_tagname=False, optional=False), + "M20": IntTag(write_tagname=False, optional=False), + "M21": IntTag(write_tagname=False, optional=False), + "M22": IntTag(write_tagname=False, optional=False), + }, + ), + "basis": StrTag(options=["kpoint-dependent", "single"]), + "fftbox": TagContainer( + allow_list_representation=True, + subtags={ + "S0": IntTag(write_tagname=False, optional=False), + "S1": IntTag(write_tagname=False, optional=False), + "S2": IntTag(write_tagname=False, optional=False), + }, + ), + "electric-field": TagContainer( + allow_list_representation=True, + subtags={ + "Ex": IntTag(write_tagname=False, optional=False), + "Ey": IntTag(write_tagname=False, optional=False), + "Ez": IntTag(write_tagname=False, optional=False), + }, + ), + "perturb-electric-field": TagContainer( + allow_list_representation=True, + subtags={ + "Ex": IntTag(write_tagname=False, optional=False), + "Ey": IntTag(write_tagname=False, optional=False), + "Ez": IntTag(write_tagname=False, optional=False), + }, + ), + "box-potential": TagContainer( + can_repeat=True, + subtags={ + "xmin": FloatTag(write_tagname=False, optional=False), + "xmax": FloatTag(write_tagname=False, optional=False), + "ymin": FloatTag(write_tagname=False, optional=False), + "ymax": FloatTag(write_tagname=False, optional=False), + "zmin": FloatTag(write_tagname=False, optional=False), + "zmax": FloatTag(write_tagname=False, optional=False), + "Vin": FloatTag(write_tagname=False, optional=False), + "Vout": FloatTag(write_tagname=False, optional=False), + "convolve_radius": FloatTag(write_tagname=False), + }, + ), + "ionic-gaussian-potential": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "U0": FloatTag(write_tagname=False, optional=False), + "sigma": FloatTag(write_tagname=False, optional=False), + "geometry": StrTag( + options=["Spherical", "Cylindrical", "Planar"], + write_tagname=False, + optional=False, + ), + }, + ), + "bulk-epsilon": TagContainer( + subtags={ + "DtotFile": StrTag(write_tagname=False, optional=False), + "Ex": FloatTag(write_tagname=False), + "Ey": FloatTag(write_tagname=False), + "Ez": FloatTag(write_tagname=False), + } + ), + "charged-defect": TagContainer( + can_repeat=True, + subtags={ + "x0": FloatTag(write_tagname=False, optional=False), + "x1": FloatTag(write_tagname=False, optional=False), + "x2": FloatTag(write_tagname=False, optional=False), + "q": FloatTag(write_tagname=False, optional=False), + "sigma": FloatTag(write_tagname=False, optional=False), + }, + ), + "charged-defect-correction": TagContainer( + subtags={ + "Slab": TagContainer( + subtags={ + "dir": StrTag( + options=["100", "010", "001"], write_tagname=False + ), + } + ), + "DtotFile": StrTag(write_tagname=False, optional=False), + "Eps": MultiformatTag( + format_options=[ + FloatTag(write_tagname=False, optional=False), + StrTag(write_tagname=False, optional=False), + ] + ), + "rMin": FloatTag(write_tagname=False, optional=False), + "rSigma": FloatTag(write_tagname=False, optional=False), + } + ), + "Cprime-params": TagContainer( + subtags={ + "dk": FloatTag(write_tagname=False), + "degeneracyThreshold": FloatTag(write_tagname=False), + "vThreshold": FloatTag(write_tagname=False), + "realSpaceTruncated": BoolTag(write_tagname=False), + } + ), + "electron-scattering": TagContainer( + multiline_tag=True, + subtags={ + "eta": FloatTag(optional=False), + "Ecut": FloatTag(), + "fCut": FloatTag(), + "omegaMax": FloatTag(), + "RPA": BoolTag(), + "dumpEpsilon": BoolTag(), + "slabResponse": BoolTag(), + "EcutTransverse": FloatTag(), + "computeRange": TagContainer( + subtags={ + "iqStart": FloatTag(write_tagname=False, optional=False), + "iqStop": FloatTag(write_tagname=False, optional=False), + } + ), + }, + ), + "perturb-test": BoolTag(write_value=False), + "perturb-wavevector": TagContainer( + subtags={ + "q0": FloatTag(write_tagname=False, optional=False), + "q1": FloatTag(write_tagname=False, optional=False), + "q2": FloatTag(write_tagname=False, optional=False), + } + ), }, - 'truncation': { - 'coulomb-interaction': MultiformatTag( - format_options = [ - #note that the first 2 and last 2 TagContainers could be combined, but keep separate so there is less ambiguity on formatting - TagContainer(subtags = - {'truncationType': StrTag(options = ['Periodic', 'Isolated'], write_tagname = False, optional = False)}), - TagContainer(subtags = - {'truncationType': StrTag(options = ['Spherical'], write_tagname = False, optional = False), - 'Rc': FloatTag(write_tagname = False)}), - TagContainer(subtags = - {'truncationType': StrTag(options = ['Slab', 'Wire'], write_tagname = False, optional = False), - 'dir': StrTag(options = ['001', '010', '100'], write_tagname = False, optional = False)}), - TagContainer(subtags = - {'truncationType': StrTag(options = ['Cylindrical'], write_tagname = False, optional = False), - 'dir': StrTag(options = ['001', '010', '100'], write_tagname = False, optional = False), - 'Rc': FloatTag(write_tagname = False)}), - ]), - 'coulomb-truncation-embed': TagContainer( - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - }), - 'coulomb-truncation-ion-margin': FloatTag(), + "truncation": { + "coulomb-interaction": MultiformatTag( + format_options=[ + # note that the first 2 and last 2 TagContainers could be combined, but keep separate so there is less ambiguity on formatting + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Periodic", "Isolated"], + write_tagname=False, + optional=False, + ) + } + ), + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Spherical"], write_tagname=False, optional=False + ), + "Rc": FloatTag(write_tagname=False), + } + ), + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Slab", "Wire"], + write_tagname=False, + optional=False, + ), + "dir": StrTag( + options=["001", "010", "100"], + write_tagname=False, + optional=False, + ), + } + ), + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Cylindrical"], write_tagname=False, optional=False + ), + "dir": StrTag( + options=["001", "010", "100"], + write_tagname=False, + optional=False, + ), + "Rc": FloatTag(write_tagname=False), + } + ), + ] + ), + "coulomb-truncation-embed": TagContainer( + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + } + ), + "coulomb-truncation-ion-margin": FloatTag(), }, - 'restart': { - 'initial-state': StrTag(), - 'elec-initial-eigenvals': StrTag(), - 'elec-initial-fillings': TagContainer( - subtags = { - 'read': BoolTag(write_value = False, optional = False), - 'filename': StrTag(write_tagname = False, optional = False), - 'nBandsOld': IntTag(write_tagname = False), - }), - 'wavefunction': MultiformatTag( - format_options = [ - TagContainer(subtags = {'lcao': BoolTag(write_value = False, optional = False)}), - TagContainer(subtags = {'random': BoolTag(write_value = False, optional = False)}), - TagContainer(subtags = {'read': StrTag(write_value = False, optional = False), - 'nBandsOld': IntTag(write_tagname = False), - 'EcutOld': FloatTag(write_tagname = False)}), - TagContainer(subtags = {'read-rs': StrTag(write_value = False, optional = False), - 'nBandsOld': IntTag(write_tagname = False), - 'NxOld': IntTag(write_tagname = False), - 'NyOld': IntTag(write_tagname = False), - 'NzOld': IntTag(write_tagname = False),}), - ]), - 'fluid-initial-state': StrTag(), - 'perturb-incommensurate-wavefunctions': TagContainer( - subtags = { - 'filename': StrTag(write_tagname = False, optional = False), - 'EcutOld': IntTag(write_tagname = False), - }), - 'perturb-rhoExternal': StrTag(), - 'perturb-Vexternal': StrTag(), - 'fix-electron-density': StrTag(), - 'fix-electron-potential': StrTag(), - 'Vexternal': MultiformatTag( - format_options = [ - TagContainer(subtags = {'filename': StrTag(write_value = False, optional = False)}), - TagContainer(subtags = {'filenameUp': StrTag(write_value = False, optional = False), - 'filenameDn': StrTag(write_tagname = False, optional = False)}), - ]), - 'rhoExternal': TagContainer( - subtags = { - 'filename': StrTag(write_tagname = False, optional = False), - 'includeSelfEnergy': FloatTag(write_tagname = False), - }), - 'slab-epsilon': TagContainer( - subtags = { - 'DtotFile': StrTag(write_tagname = False, optional = False), - 'sigma': FloatTag(write_tagname = False, optional = False), - 'Ex': FloatTag(write_tagname = False), - 'Ey': FloatTag(write_tagname = False), - 'Ez': FloatTag(write_tagname = False), - }), + "restart": { + "initial-state": StrTag(), + "elec-initial-eigenvals": StrTag(), + "elec-initial-fillings": TagContainer( + subtags={ + "read": BoolTag(write_value=False, optional=False), + "filename": StrTag(write_tagname=False, optional=False), + "nBandsOld": IntTag(write_tagname=False), + } + ), + "wavefunction": MultiformatTag( + format_options=[ + TagContainer( + subtags={"lcao": BoolTag(write_value=False, optional=False)} + ), + TagContainer( + subtags={"random": BoolTag(write_value=False, optional=False)} + ), + TagContainer( + subtags={ + "read": StrTag(write_value=False, optional=False), + "nBandsOld": IntTag(write_tagname=False), + "EcutOld": FloatTag(write_tagname=False), + } + ), + TagContainer( + subtags={ + "read-rs": StrTag(write_value=False, optional=False), + "nBandsOld": IntTag(write_tagname=False), + "NxOld": IntTag(write_tagname=False), + "NyOld": IntTag(write_tagname=False), + "NzOld": IntTag(write_tagname=False), + } + ), + ] + ), + "fluid-initial-state": StrTag(), + "perturb-incommensurate-wavefunctions": TagContainer( + subtags={ + "filename": StrTag(write_tagname=False, optional=False), + "EcutOld": IntTag(write_tagname=False), + } + ), + "perturb-rhoExternal": StrTag(), + "perturb-Vexternal": StrTag(), + "fix-electron-density": StrTag(), + "fix-electron-potential": StrTag(), + "Vexternal": MultiformatTag( + format_options=[ + TagContainer( + subtags={"filename": StrTag(write_value=False, optional=False)} + ), + TagContainer( + subtags={ + "filenameUp": StrTag(write_value=False, optional=False), + "filenameDn": StrTag(write_tagname=False, optional=False), + } + ), + ] + ), + "rhoExternal": TagContainer( + subtags={ + "filename": StrTag(write_tagname=False, optional=False), + "includeSelfEnergy": FloatTag(write_tagname=False), + } + ), + "slab-epsilon": TagContainer( + subtags={ + "DtotFile": StrTag(write_tagname=False, optional=False), + "sigma": FloatTag(write_tagname=False, optional=False), + "Ex": FloatTag(write_tagname=False), + "Ey": FloatTag(write_tagname=False), + "Ez": FloatTag(write_tagname=False), + } + ), }, - 'minimization': { - 'lcao-params': TagContainer( - subtags = { - 'nIter': IntTag(write_tagname = False), - 'Ediff': FloatTag(write_tagname = False), - 'smearingWidth': FloatTag(write_tagname = False), - }), - 'elec-eigen-algo': StrTag(options = ['CG', 'Davidson']), - 'ionic-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'lattice-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'electronic-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'electronic-scf': TagContainer(multiline_tag = True, - subtags = { - 'energyDiffThreshold': FloatTag(), - 'history': IntTag(), - 'mixFraction': FloatTag(), - 'nIterations': IntTag(), - 'qMetric': FloatTag(), - 'residualThreshold': FloatTag(), - 'eigDiffThreshold': FloatTag(), - 'mixedVariable': StrTag(), - 'mixFractionMag': FloatTag(), - 'nEigSteps': IntTag(), - 'qKappa': FloatTag(), - 'qKerker': FloatTag(), - 'verbose': BoolTag(), - }), - 'fluid-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'davidson-band-ratio': FloatTag(), - 'wavefunction-drag': BoolTag(), - 'subspace-rotation-factor': TagContainer( - subtags = { - 'factor': FloatTag(write_tagname = False, optional = False), - 'adjust': BoolTag(write_tagname = False, optional = False), - }), - 'perturb-minimize': TagContainer(multiline_tag = True, - subtags = { - 'algorithm': StrTag(options = ['MINRES', 'CGIMINRES']), - 'CGBypass': BoolTag(), - 'nIterations': IntTag(), - 'recomputeResidual': BoolTag(), - 'residualDiffThreshold': FloatTag(), - 'residualTol': FloatTag(), - }), + "minimization": { + "lcao-params": TagContainer( + subtags={ + "nIter": IntTag(write_tagname=False), + "Ediff": FloatTag(write_tagname=False), + "smearingWidth": FloatTag(write_tagname=False), + } + ), + "elec-eigen-algo": StrTag(options=["CG", "Davidson"]), + "ionic-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "lattice-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "electronic-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "electronic-scf": TagContainer( + multiline_tag=True, + subtags={ + "energyDiffThreshold": FloatTag(), + "history": IntTag(), + "mixFraction": FloatTag(), + "nIterations": IntTag(), + "qMetric": FloatTag(), + "residualThreshold": FloatTag(), + "eigDiffThreshold": FloatTag(), + "mixedVariable": StrTag(), + "mixFractionMag": FloatTag(), + "nEigSteps": IntTag(), + "qKappa": FloatTag(), + "qKerker": FloatTag(), + "verbose": BoolTag(), + }, + ), + "fluid-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "davidson-band-ratio": FloatTag(), + "wavefunction-drag": BoolTag(), + "subspace-rotation-factor": TagContainer( + subtags={ + "factor": FloatTag(write_tagname=False, optional=False), + "adjust": BoolTag(write_tagname=False, optional=False), + } + ), + "perturb-minimize": TagContainer( + multiline_tag=True, + subtags={ + "algorithm": StrTag(options=["MINRES", "CGIMINRES"]), + "CGBypass": BoolTag(), + "nIterations": IntTag(), + "recomputeResidual": BoolTag(), + "residualDiffThreshold": FloatTag(), + "residualTol": FloatTag(), + }, + ), }, - 'fluid': { - 'target-mu': TagContainer(allow_list_representation = True, - subtags = { - 'mu': FloatTag(write_tagname = False, optional = False), - 'outerLoop': BoolTag(write_tagname = False), - }), - 'fluid': TagContainer( - subtags = { - 'type': StrTag(options = ['None', 'LinearPCM', 'NonlinearPCM', 'SaLSA', 'ClassicalDFT'], write_tagname = False, optional = False), - 'Temperature': FloatTag(write_tagname = False), - 'Pressure': FloatTag(write_tagname = False), - }), - 'fluid-solvent': MultiformatTag(can_repeat = True, - format_options = [ - TagContainer(subtags = { - 'name': StrTag(options = ['CarbonDisulfide', 'CCl4', 'CH2Cl2', 'CH3CN', 'Chlorobenzene', - 'DMC', 'DMF', 'DMSO', 'EC', 'Ethanol', 'EthyleneGlycol', - 'EthylEther', 'Glyme', 'H2O', 'Isobutanol', 'Methanol', - 'Octanol', 'PC', 'THF'], - write_tagname = False), - 'concentration': FloatTag(write_tagname = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), + "fluid": { + "target-mu": TagContainer( + allow_list_representation=True, + subtags={ + "mu": FloatTag(write_tagname=False, optional=False), + "outerLoop": BoolTag(write_tagname=False), + }, + ), + "fluid": TagContainer( + subtags={ + "type": StrTag( + options=[ + "None", + "LinearPCM", + "NonlinearPCM", + "SaLSA", + "ClassicalDFT", + ], + write_tagname=False, + optional=False, + ), + "Temperature": FloatTag(write_tagname=False), + "Pressure": FloatTag(write_tagname=False), + } + ), + "fluid-solvent": MultiformatTag( + can_repeat=True, + format_options=[ + TagContainer( + subtags={ + "name": StrTag( + options=[ + "CarbonDisulfide", + "CCl4", + "CH2Cl2", + "CH3CN", + "Chlorobenzene", + "DMC", + "DMF", + "DMSO", + "EC", + "Ethanol", + "EthyleneGlycol", + "EthylEther", + "Glyme", + "H2O", + "Isobutanol", + "Methanol", + "Octanol", + "PC", + "THF", + ], + write_tagname=False, + ), + "concentration": FloatTag(write_tagname=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), + **deepcopy(JDFTXFluid_subtagdict), + } + ), + TagContainer( + subtags={ + "name": StrTag( + options=[ + "CarbonDisulfide", + "CCl4", + "CH2Cl2", + "CH3CN", + "Chlorobenzene", + "DMC", + "DMF", + "DMSO", + "EC", + "Ethanol", + "EthyleneGlycol", + "EthylEther", + "Glyme", + "H2O", + "Isobutanol", + "Methanol", + "Octanol", + "PC", + "THF", + ], + write_tagname=False, + ), + "concentration": StrTag(options=["bulk"], write_tagname=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), + **deepcopy(JDFTXFluid_subtagdict), + } + ), + ], + ), + "fluid-anion": TagContainer( + subtags={ + "name": StrTag( + options=["Cl-", "ClO4-", "F-"], write_tagname=False, optional=False + ), + "concentration": FloatTag(write_tagname=False, optional=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), **deepcopy(JDFTXFluid_subtagdict), - }), - TagContainer(subtags = { - 'name': StrTag(options = ['CarbonDisulfide', 'CCl4', 'CH2Cl2', 'CH3CN', 'Chlorobenzene', - 'DMC', 'DMF', 'DMSO', 'EC', 'Ethanol', 'EthyleneGlycol', - 'EthylEther', 'Glyme', 'H2O', 'Isobutanol', 'Methanol', - 'Octanol', 'PC', 'THF'], - write_tagname = False), - 'concentration': StrTag(options = ['bulk'], write_tagname = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), + } + ), + "fluid-cation": TagContainer( + subtags={ + "name": StrTag( + options=["K+", "Na+"], write_tagname=False, optional=False + ), + "concentration": FloatTag(write_tagname=False, optional=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), **deepcopy(JDFTXFluid_subtagdict), - }), - ]), - 'fluid-anion': TagContainer( - subtags = { - 'name': StrTag(options = ['Cl-', 'ClO4-', 'F-'], write_tagname = False, optional = False), - 'concentration': FloatTag(write_tagname = False, optional = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), - **deepcopy(JDFTXFluid_subtagdict), - }), - 'fluid-cation': TagContainer( - subtags = { - 'name': StrTag(options = ['K+', 'Na+'], write_tagname = False, optional = False), - 'concentration': FloatTag(write_tagname = False, optional = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), - **deepcopy(JDFTXFluid_subtagdict), - }), - 'fluid-dielectric-constant': TagContainer( - subtags = { - 'epsBulkOverride': FloatTag(write_tagname = False), - 'epsInfOverride': FloatTag(write_tagname = False), - }), - 'fluid-dielectric-tensor': TagContainer( - subtags = { - 'epsBulkXX': FloatTag(write_tagname = False, optional = False), - 'epsBulkYY': FloatTag(write_tagname = False, optional = False), - 'epsBulkZZ': FloatTag(write_tagname = False, optional = False), - }), - 'fluid-ex-corr': TagContainer( - subtags = { - 'kinetic': StrTag(write_tagname = False, optional = False), #TODO: add options from: https://jdftx.org/CommandFluidExCorr.html - 'exchange-correlation': StrTag(write_tagname = False), #TODO: add same options as elec-ex-corr - }), - 'fluid-mixing-functional': TagContainer(can_repeat = True, - subtags = { - 'fluid1': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', - 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], - write_tagname = False, optional = False), - 'fluid2': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', - 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], - write_tagname = False, optional = False), - 'energyScale': FloatTag(write_tagname = False, optional = False), - 'lengthScale': FloatTag(write_tagname = False), - 'FMixType': StrTag(options = ['LJPotential', 'GaussianKernel'], write_tagname = False), - }), - 'fluid-vdwScale': FloatTag(), - 'fluid-gummel-loop': TagContainer( - subtags = { - 'maxIterations': IntTag(write_tagname = False, optional = False), - 'Atol': FloatTag(write_tagname = False, optional = False), - }), - 'fluid-solve-frequency': StrTag(options = ['Default', 'Gummel', 'Inner']), - 'fluid-site-params': TagContainer(multiline_tag = True, can_repeat = True, - subtags = { - 'component': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', - 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], optional = False), - 'siteName': StrTag(optional = False), - 'aElec': FloatTag(), - 'alpha': FloatTag(), - 'aPol': FloatTag(), - 'elecFilename': StrTag(), - 'elecFilenameG': StrTag(), - 'rcElec': FloatTag(), - 'Rhs': FloatTag(), - 'sigmaElec': FloatTag(), - 'sigmaNuc': FloatTag(), - 'Zelec': FloatTag(), - 'Znuc': FloatTag(), - }), - 'pcm-variant': StrTag(options = ['CANDLE', 'CANON', 'FixedCavity', 'GLSSA13', 'LA12', - 'SCCS_anion', 'SCCS_cation', 'SCCS_g03', 'SCCS_g03beta', - 'SCCS_g03p', 'SCCS_g03pbeta', 'SCCS_g09', 'SCCS_g09beta', - 'SGA13', 'SoftSphere']), - 'pcm-nonlinear-scf': TagContainer(multiline_tag = True, - subtags = { - 'energyDiffThreshold': FloatTag(), - 'history': IntTag(), - 'mixFraction': FloatTag(), - 'nIterations': IntTag(), - 'qMetric': FloatTag(), - 'residualThreshold': FloatTag(), - }), - 'pcm-params': TagContainer(multiline_tag = True, - subtags = { - 'cavityFile': StrTag(), - 'cavityPressure': FloatTag(), - 'cavityScale': FloatTag(), - 'cavityTension': FloatTag(), - 'eta_wDiel': FloatTag(), - 'ionSpacing': FloatTag(), - 'lMax': FloatTag(), - 'nc': FloatTag(), - 'pCavity': FloatTag(), - 'rhoDelta': FloatTag(), - 'rhoMax': FloatTag(), - 'rhoMin': FloatTag(), - 'screenOverride': FloatTag(), - 'sigma': FloatTag(), - 'sqrtC6eff': FloatTag(), - 'Zcenter': FloatTag(), - 'zMask0': FloatTag(), - 'zMaskH': FloatTag(), - 'zMaskIonH': FloatTag(), - 'zMaskSigma': FloatTag(), - 'Ztot': FloatTag(), - }), + } + ), + "fluid-dielectric-constant": TagContainer( + subtags={ + "epsBulkOverride": FloatTag(write_tagname=False), + "epsInfOverride": FloatTag(write_tagname=False), + } + ), + "fluid-dielectric-tensor": TagContainer( + subtags={ + "epsBulkXX": FloatTag(write_tagname=False, optional=False), + "epsBulkYY": FloatTag(write_tagname=False, optional=False), + "epsBulkZZ": FloatTag(write_tagname=False, optional=False), + } + ), + "fluid-ex-corr": TagContainer( + subtags={ + "kinetic": StrTag( + write_tagname=False, optional=False + ), # TODO: add options from: https://jdftx.org/CommandFluidExCorr.html + "exchange-correlation": StrTag( + write_tagname=False + ), # TODO: add same options as elec-ex-corr + } + ), + "fluid-mixing-functional": TagContainer( + can_repeat=True, + subtags={ + "fluid1": StrTag( + options=[ + "CCl4", + "CH3CN", + "CHCl3", + "Cl-", + "ClO4-", + "CustomAnion", + "CustomCation", + "F-", + "H2O", + "Na(H2O)4+", + "Na+", + ], + write_tagname=False, + optional=False, + ), + "fluid2": StrTag( + options=[ + "CCl4", + "CH3CN", + "CHCl3", + "Cl-", + "ClO4-", + "CustomAnion", + "CustomCation", + "F-", + "H2O", + "Na(H2O)4+", + "Na+", + ], + write_tagname=False, + optional=False, + ), + "energyScale": FloatTag(write_tagname=False, optional=False), + "lengthScale": FloatTag(write_tagname=False), + "FMixType": StrTag( + options=["LJPotential", "GaussianKernel"], write_tagname=False + ), + }, + ), + "fluid-vdwScale": FloatTag(), + "fluid-gummel-loop": TagContainer( + subtags={ + "maxIterations": IntTag(write_tagname=False, optional=False), + "Atol": FloatTag(write_tagname=False, optional=False), + } + ), + "fluid-solve-frequency": StrTag(options=["Default", "Gummel", "Inner"]), + "fluid-site-params": TagContainer( + multiline_tag=True, + can_repeat=True, + subtags={ + "component": StrTag( + options=[ + "CCl4", + "CH3CN", + "CHCl3", + "Cl-", + "ClO4-", + "CustomAnion", + "CustomCation", + "F-", + "H2O", + "Na(H2O)4+", + "Na+", + ], + optional=False, + ), + "siteName": StrTag(optional=False), + "aElec": FloatTag(), + "alpha": FloatTag(), + "aPol": FloatTag(), + "elecFilename": StrTag(), + "elecFilenameG": StrTag(), + "rcElec": FloatTag(), + "Rhs": FloatTag(), + "sigmaElec": FloatTag(), + "sigmaNuc": FloatTag(), + "Zelec": FloatTag(), + "Znuc": FloatTag(), + }, + ), + "pcm-variant": StrTag( + options=[ + "CANDLE", + "CANON", + "FixedCavity", + "GLSSA13", + "LA12", + "SCCS_anion", + "SCCS_cation", + "SCCS_g03", + "SCCS_g03beta", + "SCCS_g03p", + "SCCS_g03pbeta", + "SCCS_g09", + "SCCS_g09beta", + "SGA13", + "SoftSphere", + ] + ), + "pcm-nonlinear-scf": TagContainer( + multiline_tag=True, + subtags={ + "energyDiffThreshold": FloatTag(), + "history": IntTag(), + "mixFraction": FloatTag(), + "nIterations": IntTag(), + "qMetric": FloatTag(), + "residualThreshold": FloatTag(), + }, + ), + "pcm-params": TagContainer( + multiline_tag=True, + subtags={ + "cavityFile": StrTag(), + "cavityPressure": FloatTag(), + "cavityScale": FloatTag(), + "cavityTension": FloatTag(), + "eta_wDiel": FloatTag(), + "ionSpacing": FloatTag(), + "lMax": FloatTag(), + "nc": FloatTag(), + "pCavity": FloatTag(), + "rhoDelta": FloatTag(), + "rhoMax": FloatTag(), + "rhoMin": FloatTag(), + "screenOverride": FloatTag(), + "sigma": FloatTag(), + "sqrtC6eff": FloatTag(), + "Zcenter": FloatTag(), + "zMask0": FloatTag(), + "zMaskH": FloatTag(), + "zMaskIonH": FloatTag(), + "zMaskSigma": FloatTag(), + "Ztot": FloatTag(), + }, + ), }, - 'dynamics': { - 'vibrations': TagContainer( - subtags = { - 'dr': FloatTag(), - 'centralDiff': BoolTag(), - 'useConstraints': BoolTag(), - 'translationSym': BoolTag(), - 'rotationSym': BoolTag(), - 'omegaMin': FloatTag(), - 'T': FloatTag(), - 'omegaResolution': FloatTag(), - }), - 'barostat-velocity': TagContainer( - subtags = { - 'v1': FloatTag(write_tagname = False, optional = False), - 'v2': FloatTag(write_tagname = False, optional = False), - 'v3': FloatTag(write_tagname = False, optional = False), - 'v4': FloatTag(write_tagname = False, optional = False), - 'v5': FloatTag(write_tagname = False, optional = False), - 'v6': FloatTag(write_tagname = False, optional = False), - 'v7': FloatTag(write_tagname = False, optional = False), - 'v8': FloatTag(write_tagname = False, optional = False), - 'v9': FloatTag(write_tagname = False, optional = False), - }), - 'thermostat-velocity': TagContainer( - subtags = { - 'v1': FloatTag(write_tagname = False, optional = False), - 'v2': FloatTag(write_tagname = False, optional = False), - 'v3': FloatTag(write_tagname = False, optional = False), - }), - 'ionic-dynamics': TagContainer(multiline_tag = True, - subtags = { - 'B0': FloatTag(), - 'chainLengthP': FloatTag(), - 'chainLengthT': FloatTag(), - 'dt': FloatTag(), - 'nSteps': IntTag(), - 'P0': FloatTag(), #can accept numpy.nan - 'statMethod': StrTag(options = ['Berendsen', 'None', 'NoseHoover']), - 'stress0': TagContainer( #can accept numpy.nan - subtags = { - 'xx': FloatTag(write_tagname = False, optional = False), - 'yy': FloatTag(write_tagname = False, optional = False), - 'zz': FloatTag(write_tagname = False, optional = False), - 'yz': FloatTag(write_tagname = False, optional = False), - 'zx': FloatTag(write_tagname = False, optional = False), - 'xy': FloatTag(write_tagname = False, optional = False), - }), - 'T0': FloatTag(), - 'tDampP': FloatTag(), - 'tDampT': FloatTag(), - }), + "dynamics": { + "vibrations": TagContainer( + subtags={ + "dr": FloatTag(), + "centralDiff": BoolTag(), + "useConstraints": BoolTag(), + "translationSym": BoolTag(), + "rotationSym": BoolTag(), + "omegaMin": FloatTag(), + "T": FloatTag(), + "omegaResolution": FloatTag(), + } + ), + "barostat-velocity": TagContainer( + subtags={ + "v1": FloatTag(write_tagname=False, optional=False), + "v2": FloatTag(write_tagname=False, optional=False), + "v3": FloatTag(write_tagname=False, optional=False), + "v4": FloatTag(write_tagname=False, optional=False), + "v5": FloatTag(write_tagname=False, optional=False), + "v6": FloatTag(write_tagname=False, optional=False), + "v7": FloatTag(write_tagname=False, optional=False), + "v8": FloatTag(write_tagname=False, optional=False), + "v9": FloatTag(write_tagname=False, optional=False), + } + ), + "thermostat-velocity": TagContainer( + subtags={ + "v1": FloatTag(write_tagname=False, optional=False), + "v2": FloatTag(write_tagname=False, optional=False), + "v3": FloatTag(write_tagname=False, optional=False), + } + ), + "ionic-dynamics": TagContainer( + multiline_tag=True, + subtags={ + "B0": FloatTag(), + "chainLengthP": FloatTag(), + "chainLengthT": FloatTag(), + "dt": FloatTag(), + "nSteps": IntTag(), + "P0": FloatTag(), # can accept numpy.nan + "statMethod": StrTag(options=["Berendsen", "None", "NoseHoover"]), + "stress0": TagContainer( # can accept numpy.nan + subtags={ + "xx": FloatTag(write_tagname=False, optional=False), + "yy": FloatTag(write_tagname=False, optional=False), + "zz": FloatTag(write_tagname=False, optional=False), + "yz": FloatTag(write_tagname=False, optional=False), + "zx": FloatTag(write_tagname=False, optional=False), + "xy": FloatTag(write_tagname=False, optional=False), + } + ), + "T0": FloatTag(), + "tDampP": FloatTag(), + "tDampT": FloatTag(), + }, + ), }, - 'export': { - #note that the below representation should be possible, but dealing with - #arbitrary length nested TagContainers within the same line requires a lot of code changes + "export": { + # note that the below representation should be possible, but dealing with + # arbitrary length nested TagContainers within the same line requires a lot of code changes # 'dump-name': TagContainer(allow_list_representation = True, # subtags = { # 'format': StrTag(write_tagname = False, optional = False), @@ -683,152 +1085,211 @@ # 'format': StrTag(write_tagname = False, optional = False), # }), # }), - 'dump-name': StrTag(), - 'dump': TagContainer(can_repeat = True, - subtags = { - 'freq': StrTag(write_tagname = False, optional = False), - 'var': StrTag(write_tagname = False, optional = False) - }), - 'dump-interval': TagContainer(can_repeat = True, - subtags = { - 'freq': StrTag(options = ['Ionic', 'Electronic', 'Fluid', 'Gummel'], write_tagname = False, optional = False), - 'var': IntTag(write_tagname = False, optional = False) - }), - 'dump-only': BoolTag(write_value = False), - 'band-projection-params': TagContainer( - subtags = { - 'ortho': BoolTag(write_tagname = False, optional = False), - 'norm': BoolTag(write_tagname = False, optional = False), - }), - 'density-of-states': TagContainer(multiline_tag = True, - subtags = { - 'Total': BoolTag(write_value = False), - 'Slice': TagContainer(can_repeat = True, - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - 'i0': FloatTag(write_tagname = False, optional = False), - 'i1': FloatTag(write_tagname = False, optional = False), - 'i2': FloatTag(write_tagname = False, optional = False), - }), - 'Sphere': TagContainer(can_repeat = True, - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - }), - 'AtomSlice': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - 'i0': FloatTag(write_tagname = False, optional = False), - 'i1': FloatTag(write_tagname = False, optional = False), - 'i2': FloatTag(write_tagname = False, optional = False), - }), - 'AtomSphere': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - }), - 'File': StrTag(), - 'Orbital': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'orbDesc': StrTag(write_tagname = False, optional = False), - }), - 'OrthoOrbital': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'orbDesc': StrTag(write_tagname = False, optional = False), - }), - 'Etol': FloatTag(), - 'Esigma': FloatTag(), - 'EigsOverride': StrTag(), - 'Occupied': BoolTag(write_value = False), - 'Complete': BoolTag(write_value = False), - 'SpinProjected': TagContainer(can_repeat = True, - subtags = { - 'theta': FloatTag(write_tagname = False, optional = False), - 'phi': FloatTag(write_tagname = False, optional = False), - }), - 'SpinTotal': BoolTag(write_value = False), - }), - 'dump-Eresolved-density': TagContainer( - subtags = { - 'Emin': FloatTag(write_tagname = False, optional = False), - 'Emax': FloatTag(write_tagname = False, optional = False), - }), - 'dump-fermi-density': MultiformatTag(can_repeat = True, - format_options = [ - BoolTag(write_value = False), - FloatTag(), - ]), - 'bgw-params': TagContainer(multiline_tag = True, - subtags = { - 'nBandsDense': IntTag(), - 'nBandsV': IntTag(), - 'blockSize': IntTag(), - 'clusterSize': IntTag(), - 'Ecut_rALDA': FloatTag(), - 'EcutChiFluid': FloatTag(), - 'rpaExx': BoolTag(), - 'saveVxc': BoolTag(), - 'saveVxx': BoolTag(), - 'offDiagV': BoolTag(), - 'elecOnly': BoolTag(), - 'freqBroaden_eV': FloatTag(), - 'freqNimag': IntTag(), - 'freqPlasma': FloatTag(), - 'freqReMax_eV': FloatTag(), - 'freqReStep_eV': FloatTag(), - 'kernelSym_rALDA': BoolTag(), - 'kFcut_rALDA': FloatTag(), - 'q0': TagContainer( - subtags = { - 'q0x': FloatTag(write_tagname = False, optional = False), - 'q0y': FloatTag(write_tagname = False, optional = False), - 'q0z': FloatTag(write_tagname = False, optional = False), - }) - }), - 'forces-output-coords': StrTag(options = ['Cartesian', 'Contravariant', 'Lattice', 'Positions']), - 'polarizability': TagContainer( - subtags = { - 'eigenBasis': StrTag(options = ['External', 'NonInteracting', 'Total'], write_tagname = False, optional = False), - 'Ecut': FloatTag(write_tagname = False), - 'nEigs': IntTag(write_tagname = False), - }), - 'polarizability-kdiff': TagContainer( - subtags = { - 'dk0': FloatTag(write_tagname = False, optional = False), - 'dk1': FloatTag(write_tagname = False, optional = False), - 'dk2': FloatTag(write_tagname = False, optional = False), - 'dkFilenamePattern': StrTag(write_tagname = False), - }), - 'potential-subtraction': BoolTag(), + "dump-name": StrTag(), + "dump": TagContainer( + can_repeat=True, + subtags={ + "freq": StrTag(write_tagname=False, optional=False), + "var": StrTag(write_tagname=False, optional=False), + }, + ), + "dump-interval": TagContainer( + can_repeat=True, + subtags={ + "freq": StrTag( + options=["Ionic", "Electronic", "Fluid", "Gummel"], + write_tagname=False, + optional=False, + ), + "var": IntTag(write_tagname=False, optional=False), + }, + ), + "dump-only": BoolTag(write_value=False), + "band-projection-params": TagContainer( + subtags={ + "ortho": BoolTag(write_tagname=False, optional=False), + "norm": BoolTag(write_tagname=False, optional=False), + } + ), + "density-of-states": TagContainer( + multiline_tag=True, + subtags={ + "Total": BoolTag(write_value=False), + "Slice": TagContainer( + can_repeat=True, + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + "i0": FloatTag(write_tagname=False, optional=False), + "i1": FloatTag(write_tagname=False, optional=False), + "i2": FloatTag(write_tagname=False, optional=False), + }, + ), + "Sphere": TagContainer( + can_repeat=True, + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + }, + ), + "AtomSlice": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + "i0": FloatTag(write_tagname=False, optional=False), + "i1": FloatTag(write_tagname=False, optional=False), + "i2": FloatTag(write_tagname=False, optional=False), + }, + ), + "AtomSphere": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + }, + ), + "File": StrTag(), + "Orbital": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "orbDesc": StrTag(write_tagname=False, optional=False), + }, + ), + "OrthoOrbital": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "orbDesc": StrTag(write_tagname=False, optional=False), + }, + ), + "Etol": FloatTag(), + "Esigma": FloatTag(), + "EigsOverride": StrTag(), + "Occupied": BoolTag(write_value=False), + "Complete": BoolTag(write_value=False), + "SpinProjected": TagContainer( + can_repeat=True, + subtags={ + "theta": FloatTag(write_tagname=False, optional=False), + "phi": FloatTag(write_tagname=False, optional=False), + }, + ), + "SpinTotal": BoolTag(write_value=False), + }, + ), + "dump-Eresolved-density": TagContainer( + subtags={ + "Emin": FloatTag(write_tagname=False, optional=False), + "Emax": FloatTag(write_tagname=False, optional=False), + } + ), + "dump-fermi-density": MultiformatTag( + can_repeat=True, + format_options=[ + BoolTag(write_value=False), + FloatTag(), + ], + ), + "bgw-params": TagContainer( + multiline_tag=True, + subtags={ + "nBandsDense": IntTag(), + "nBandsV": IntTag(), + "blockSize": IntTag(), + "clusterSize": IntTag(), + "Ecut_rALDA": FloatTag(), + "EcutChiFluid": FloatTag(), + "rpaExx": BoolTag(), + "saveVxc": BoolTag(), + "saveVxx": BoolTag(), + "offDiagV": BoolTag(), + "elecOnly": BoolTag(), + "freqBroaden_eV": FloatTag(), + "freqNimag": IntTag(), + "freqPlasma": FloatTag(), + "freqReMax_eV": FloatTag(), + "freqReStep_eV": FloatTag(), + "kernelSym_rALDA": BoolTag(), + "kFcut_rALDA": FloatTag(), + "q0": TagContainer( + subtags={ + "q0x": FloatTag(write_tagname=False, optional=False), + "q0y": FloatTag(write_tagname=False, optional=False), + "q0z": FloatTag(write_tagname=False, optional=False), + } + ), + }, + ), + "forces-output-coords": StrTag( + options=["Cartesian", "Contravariant", "Lattice", "Positions"] + ), + "polarizability": TagContainer( + subtags={ + "eigenBasis": StrTag( + options=["External", "NonInteracting", "Total"], + write_tagname=False, + optional=False, + ), + "Ecut": FloatTag(write_tagname=False), + "nEigs": IntTag(write_tagname=False), + } + ), + "polarizability-kdiff": TagContainer( + subtags={ + "dk0": FloatTag(write_tagname=False, optional=False), + "dk1": FloatTag(write_tagname=False, optional=False), + "dk2": FloatTag(write_tagname=False, optional=False), + "dkFilenamePattern": StrTag(write_tagname=False), + } + ), + "potential-subtraction": BoolTag(), }, - 'misc': { - 'debug': StrTag(options = ['Ecomponents', 'EigsFillings', 'Fluid', 'Forces', 'KpointsBasis', 'MuSearch', 'Symmetries'], can_repeat = True), - 'pcm-nonlinear-debug': TagContainer( - subtags = { - 'linearDielectric': BoolTag(write_tagname = False, optional = False), - 'linearScreening': BoolTag(write_tagname = False, optional = False), - }), + "misc": { + "debug": StrTag( + options=[ + "Ecomponents", + "EigsFillings", + "Fluid", + "Forces", + "KpointsBasis", + "MuSearch", + "Symmetries", + ], + can_repeat=True, + ), + "pcm-nonlinear-debug": TagContainer( + subtags={ + "linearDielectric": BoolTag(write_tagname=False, optional=False), + "linearScreening": BoolTag(write_tagname=False, optional=False), + } + ), }, } -__PHONON_TAGS__ = ['phonon'] -__WANNIER_TAGS__ = ['wannier', 'wannier-center-pinned', 'wannier-dump-name', - 'wannier-initial-state', 'wannier-minimize', 'defect-supercell'] +__PHONON_TAGS__ = ["phonon"] +__WANNIER_TAGS__ = [ + "wannier", + "wannier-center-pinned", + "wannier-dump-name", + "wannier-initial-state", + "wannier-minimize", + "defect-supercell", +] __TAG_LIST__ = [tag for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]] -__TAG_GROUPS__ = {tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]} +__TAG_GROUPS__ = { + tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group] +} + def get_tag_object(tag): return MASTER_TAG_LIST[__TAG_GROUPS__[tag]][tag] - diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 2e3f412a96..92533f884a 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -1,66 +1,80 @@ +import math import os +from dataclasses import dataclass from functools import wraps -import math + import numpy as np -from dataclasses import dataclass, field import scipy.constants as const from data import atom_valence_electrons -from pymatgen.core import Structure +HA2EV = 2.0 * const.value("Rydberg constant times hc in eV") +ANG2BOHR = 1 / (const.value("Bohr radius") * 10**10) -HA2EV = 2.0 * const.value('Rydberg constant times hc in eV') -ANG2BOHR = 1 / (const.value('Bohr radius') * 10**10) -class ClassPrintFormatter(): +class ClassPrintFormatter: def __str__(self) -> str: - '''generic means of printing class to command line in readable format''' - return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) + """Generic means of printing class to command line in readable format""" + return ( + str(self.__class__) + + "\n" + + "\n".join( + str(item) + " = " + str(self.__dict__[item]) + for item in sorted(self.__dict__) + ) + ) + def check_file_exists(func): - '''Check if file exists (and continue normally) or raise an exception if it does not''' + """Check if file exists (and continue normally) or raise an exception if it does not""" + @wraps(func) def wrapper(filename): if not os.path.isfile(filename): - raise OSError('\'' + filename + '\' file doesn\'t exist!') + raise OSError("'" + filename + "' file doesn't exist!") return func(filename) + return wrapper + @check_file_exists def read_file(file_name: str) -> list[str]: - ''' - Read file into a list of str + """ + Read file into a list of str + + Args: + filename: name of file to read + """ + with open(file_name) as f: + text = f.readlines() + return text - Args: - filename: name of file to read - ''' - with open(file_name, 'r') as f: - text = f.readlines() - return text def find_key(key_input, tempfile): - #finds line where key occurs in stored input, last instance + # finds line where key occurs in stored input, last instance key_input = str(key_input) - # line = len(tempfile) #default to end - line = None - for i in range(0,len(tempfile)): + line = len(tempfile) # default to end + for i in range(len(tempfile)): if key_input in tempfile[i]: line = i return line -def find_first_range_key(key_input, tempfile, startline=0, endline=-1, skip_pound = False): - #finds all lines that exactly begin with key + +def find_first_range_key( + key_input, tempfile, startline=0, endline=-1, skip_pound=False +): + # finds all lines that exactly begin with key key_input = str(key_input) startlen = len(key_input) L = [] if endline == -1: endline = len(tempfile) - for i in range(startline,endline): + for i in range(startline, endline): line = tempfile[i] if skip_pound == True: - for j in range(10): #repeat to make sure no really weird formatting + for j in range(10): # repeat to make sure no really weird formatting line = line.lstrip() - line = line.lstrip('#') + line = line.lstrip("#") line = line[0:startlen] if line == key_input: L.append(i) @@ -68,31 +82,27 @@ def find_first_range_key(key_input, tempfile, startline=0, endline=-1, skip_poun L = [len(tempfile)] return L -def key_exists(key_input, tempfile): - line = find_key(key_input, tempfile) - if line == None: - return False - else: - return True -def find_all_key(key_input, tempfile, startline = 0): - #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key - #finds all lines where key occurs in in lines - L = [] #default +def find_all_key(key_input, tempfile, startline=0): + # DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key + # finds all lines where key occurs in in lines + L = [] # default key_input = str(key_input) - for i in range(startline,len(tempfile)): + for i in range(startline, len(tempfile)): if key_input in tempfile[i]: L.append(i) return L + @dataclass class JDFTXOutfile(ClassPrintFormatter): - ''' + """ A class to read and process a JDFTx out file - Attributes: + Attributes + ---------- see JDFTx documentation for tag info and typing - ''' + """ prefix: str = None @@ -149,34 +159,34 @@ class JDFTXOutfile(ClassPrintFormatter): @classmethod def from_file(cls, file_name: str): - ''' + """ Read file into class object Args: file_name: file to read - ''' + """ instance = cls() text = read_file(file_name) - line = find_key('dump-name', text) + line = find_key("dump-name", text) dumpname = text[line].split()[1] - prefix = dumpname.split('.')[0] + prefix = dumpname.split(".")[0] instance.prefix = prefix - line = find_key('spintype ', text) + line = find_key("spintype ", text) spintype = text[line].split()[1] - if spintype == 'no-spin': + if spintype == "no-spin": spintype = None Nspin = 1 - elif spintype == 'z-spin': + elif spintype == "z-spin": Nspin = 2 else: - raise NotImplementedError('have not considered this spin yet') + raise NotImplementedError("have not considered this spin yet") instance.spintype = spintype instance.Nspin = Nspin - line = find_key('elec-smearing ', text) + line = find_key("elec-smearing ", text) if line != len(text): broadening_type = text[line].split()[1] broadening = float(text[line].split()[2]) @@ -186,109 +196,140 @@ def from_file(cls, file_name: str): instance.broadening_type = broadening_type instance.broadening = broadening * HA2EV - line = find_key('kpoint-folding ', text) + line = find_key("kpoint-folding ", text) instance.kgrid = [int(x) for x in text[line].split()[1:4]] - maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', - 'Spherical': 'spherical', 'Isolated': 'box'} - line = find_key('coulomb-interaction', text) + maptypes = { + "Periodic": None, + "Slab": "slab", + "Cylindrical": "wire", + "Wire": "wire", + "Spherical": "spherical", + "Isolated": "box", + } + line = find_key("coulomb-interaction", text) if line != len(text): truncation_type = text[line].split()[1] truncation_type = maptypes[truncation_type] direc = None if len(text[line].split()) == 3: direc = text[line].split()[2] - if truncation_type == 'slab' and direc != '001': - raise ValueError('BGW slab Coulomb truncation must be along z!') - if truncation_type == 'wire' and direc != '001': - raise ValueError('BGW wire Coulomb truncation must be periodic in z!') - - if truncation_type == 'error': - raise ValueError('Problem with this truncation!') - if truncation_type == 'spherical': - line = find_key('Initialized spherical truncation of radius', text) + if truncation_type == "slab" and direc != "001": + raise ValueError("BGW slab Coulomb truncation must be along z!") + if truncation_type == "wire" and direc != "001": + raise ValueError("BGW wire Coulomb truncation must be periodic in z!") + + if truncation_type == "error": + raise ValueError("Problem with this truncation!") + if truncation_type == "spherical": + line = find_key("Initialized spherical truncation of radius", text) instance.truncation_radius = float(text[line].split()[5]) / ANG2BOHR instance.truncation_type = truncation_type else: instance.truncation_type = None - line = find_key('elec-cutoff ', text) + line = find_key("elec-cutoff ", text) instance.pwcut = float(text[line].split()[1]) * HA2EV - line = find_all_key('Chosen fftbox size', text)[0] + line = find_all_key("Chosen fftbox size", text)[0] fftgrid = [int(x) for x in text[line].split()[6:9]] instance.fftgrid = fftgrid - line = find_key('kpoint-reduce-inversion', text) + line = find_key("kpoint-reduce-inversion", text) if line == len(text): - raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - if text[line].split()[1] != 'no': - raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - - line = find_key('Dumping \'jdft.eigStats\' ...', text) + raise ValueError( + "kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)" + ) + if text[line].split()[1] != "no": + raise ValueError( + "kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)" + ) + + line = find_key("Dumping 'jdft.eigStats' ...", text) if line == len(text): - raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') - instance.Emin = float(text[line+1].split()[1]) * HA2EV - instance.HOMO = float(text[line+2].split()[1]) * HA2EV - instance.EFermi = float(text[line+3].split()[2]) * HA2EV - instance.LUMO = float(text[line+4].split()[1]) * HA2EV - instance.Emax = float(text[line+5].split()[1]) * HA2EV - instance.Egap = float(text[line+6].split()[2]) * HA2EV + raise ValueError( + 'Must run DFT job with "dump End EigStats" to get summary gap information!' + ) + instance.Emin = float(text[line + 1].split()[1]) * HA2EV + instance.HOMO = float(text[line + 2].split()[1]) * HA2EV + instance.EFermi = float(text[line + 3].split()[2]) * HA2EV + instance.LUMO = float(text[line + 4].split()[1]) * HA2EV + instance.Emax = float(text[line + 5].split()[1]) * HA2EV + instance.Egap = float(text[line + 6].split()[2]) * HA2EV if instance.broadening_type is not None: - instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.HOMO, instance.EFermi) - instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.LUMO, instance.EFermi) + instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling( + instance.broadening_type, + instance.broadening, + instance.HOMO, + instance.EFermi, + ) + instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling( + instance.broadening_type, + instance.broadening, + instance.LUMO, + instance.EFermi, + ) else: - instance.HOMO_filling = (2 / instance.Nspin) + instance.HOMO_filling = 2 / instance.Nspin instance.LUMO_filling = 0 instance.is_metal = instance._determine_is_metal() - line = find_first_range_key('fluid ', text) + line = find_first_range_key("fluid ", text) instance.fluid = text[line[0]].split()[1] - if instance.fluid == 'None': + if instance.fluid == "None": instance.fluid = None - line = find_all_key('nElectrons', text) + line = find_all_key("nElectrons", text) if len(line) > 1: idx = 4 else: - idx = 1 #nElectrons was not printed in scf iterations then + idx = 1 # nElectrons was not printed in scf iterations then instance.total_electrons = float(text[line[-1]].split()[idx]) instance.Nbands = int(math.ceil(instance.total_electrons)) - startline = find_key('Input parsed successfully', text) - endline = find_key('---------- Initializing the Grid ----------', text) - lines = find_first_range_key('ion ', text, startline = startline, endline = endline) + startline = find_key("Input parsed successfully", text) + endline = find_key("---------- Initializing the Grid ----------", text) + lines = find_first_range_key("ion ", text, startline=startline, endline=endline) atom_elements = [text[x].split()[1] for x in lines] instance.Nat = len(atom_elements) atom_coords = [text[x].split()[2:5] for x in lines] - instance.atom_coords_initial = np.array(atom_coords, dtype = float) + instance.atom_coords_initial = np.array(atom_coords, dtype=float) atom_types = [] for x in atom_elements: - if not x in atom_types: + if x not in atom_types: atom_types.append(x) instance.atom_elements = atom_elements mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) instance.atom_elements_int = [mapping_dict[x] for x in instance.atom_elements] instance.atom_types = atom_types - line = find_key('# Ionic positions in', text) + 1 - coords = np.array([text[i].split()[2:5] for i in range(line, line + instance.Nat)], dtype = float) + line = find_key("# Ionic positions in", text) + 1 + coords = np.array( + [text[i].split()[2:5] for i in range(line, line + instance.Nat)], + dtype=float, + ) instance.atom_coords_final = coords instance.atom_coords = instance.atom_coords_final.copy() - startline = find_key('---------- Setting up pseudopotentials ----------', text) - endline = find_first_range_key('Initialized ', text, startline = startline)[0] - lines = find_all_key('valence electrons', text) + startline = find_key("---------- Setting up pseudopotentials ----------", text) + endline = find_first_range_key("Initialized ", text, startline=startline)[0] + lines = find_all_key("valence electrons", text) try: atom_total_elec = [int(float(text[x].split()[0])) for x in lines] - pp_type = 'SG15' + pp_type = "SG15" except: - pp_type = 'GBRV' - raise ValueError('SG15 valence electron reading failed, make sure right pseudopotentials were used!') + pp_type = "GBRV" + raise ValueError( + "SG15 valence electron reading failed, make sure right pseudopotentials were used!" + ) total_elec_dict = dict(zip(instance.atom_types, atom_total_elec)) instance.pp_type = pp_type - element_total_electrons = np.array([total_elec_dict[x] for x in instance.atom_elements]) - element_valence_electrons = np.array([atom_valence_electrons[x] for x in instance.atom_elements]) + element_total_electrons = np.array( + [total_elec_dict[x] for x in instance.atom_elements] + ) + element_valence_electrons = np.array( + [atom_valence_electrons[x] for x in instance.atom_elements] + ) element_semicore_electrons = element_total_electrons - element_valence_electrons instance.total_electrons_uncharged = np.sum(element_total_electrons) @@ -296,22 +337,34 @@ def from_file(cls, file_name: str): instance.semicore_electrons_uncharged = np.sum(element_semicore_electrons) instance.semicore_electrons = instance.semicore_electrons_uncharged - instance.valence_electrons = instance.total_electrons - instance.semicore_electrons #accounts for if system is charged + instance.valence_electrons = ( + instance.total_electrons - instance.semicore_electrons + ) # accounts for if system is charged - lines = find_all_key('R =', text) + lines = find_all_key("R =", text) line = lines[0] - lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR + lattice_initial = ( + np.array( + [x.split()[1:4] for x in text[(line + 1) : (line + 4)]], dtype=float + ).T + / ANG2BOHR + ) instance.lattice_initial = lattice_initial.copy() - templines = find_all_key('LatticeMinimize', text) + templines = find_all_key("LatticeMinimize", text) if len(templines) > 0: line = templines[-1] - lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ANG2BOHR + lattice_final = ( + np.array( + [x.split()[1:4] for x in text[(line + 1) : (line + 4)]], dtype=float + ).T + / ANG2BOHR + ) instance.lattice_final = lattice_final.copy() instance.lattice = lattice_final.copy() else: instance.lattice = lattice_initial.copy() - instance.a, instance.b, instance.c = np.sum(instance.lattice**2, axis = 1)**0.5 + instance.a, instance.b, instance.c = np.sum(instance.lattice**2, axis=1) ** 0.5 instance.has_solvation = instance.check_solvation() @@ -334,25 +387,31 @@ def structure(self): return structure def calculate_filling(broadening_type, broadening, eig, EFermi): - #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently + # most broadening implementations do not have the denominator factor of 2, but JDFTx does currently # remove if use this for other code outfile reading x = (eig - EFermi) / (2.0 * broadening) - if broadening_type == 'Fermi': + if broadening_type == "Fermi": filling = 0.5 * (1 - np.tanh(x)) - elif broadening_type == 'Gauss': + elif broadening_type == "Gauss": filling = 0.5 * (1 - math.erf(x)) - elif broadening_type == 'MP1': + elif broadening_type == "MP1": filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) - elif broadening_type == 'Cold': - filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5 + elif broadening_type == "Cold": + filling = ( + 0.5 * (1 - math.erf(x + 0.5**0.5)) + + np.exp(-1 * (x + 0.5**0.5) ** 2) / (2 * np.pi) ** 0.5 + ) else: - raise NotImplementedError('Have not added other broadening types') + raise NotImplementedError("Have not added other broadening types") return filling def _determine_is_metal(self): TOL_PARTIAL = 0.01 - if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: + if ( + self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) + and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL + ): return False return True @@ -360,21 +419,5 @@ def check_solvation(self): return self.fluid is not None def write(): - #don't need a write method since will never do that - return NotImplementedError('There is no need to write a JDFTx out file') - - def read_ecomponents(self, line:int, text:str): # might - Ecomponents = {} - if self.is_gc == True: - final_E_type = "G" - else: - final_E_type = "F" - for tmp_line in text[line+1:]: - chars = tmp_line.strip().split() - if tmp_line.startswith("--"): - continue - E_type = chars[0] - Energy = float(chars[-1]) * HA2EV - Ecomponents.update({E_type:Energy}) - if E_type == final_E_type: - return Ecomponents \ No newline at end of file + # don't need a write method since will never do that + return NotImplementedError("There is no need to write a JDFTx out file") diff --git a/src/atomate2/jdftx/io/README.MD b/src/atomate2/jdftx/io/README.MD index 99c2691f70..7bea41a941 100644 --- a/src/atomate2/jdftx/io/README.MD +++ b/src/atomate2/jdftx/io/README.MD @@ -1,4 +1,4 @@ # JDFTx io This folder should eventually be migrated to pymatgen.io.jdft. -It is being kept here for deployment speed. \ No newline at end of file +It is being kept here for deployment speed. diff --git a/src/atomate2/jdftx/io/data.py b/src/atomate2/jdftx/io/data.py index e1b120416d..2987c0d516 100644 --- a/src/atomate2/jdftx/io/data.py +++ b/src/atomate2/jdftx/io/data.py @@ -1,73 +1,73 @@ atom_valence_electrons = { - "H": 1, - "He": 2, - "Li": 1, - "Be": 2, - "B": 3, - "C": 4, - "N": 5, - "O": 6, - "F": 7, - "Ne": 8, - "Na": 1, - "Mg": 2, - "Al": 3, - "Si": 4, - "P": 5, - "S": 6, - "Cl": 7, - "Ar": 8, - "K": 1, - "Ca": 2, - "Sc": 3, - "Ti": 4, - "V": 5, - "Cr": 6, - "Mn": 7, - "Fe": 8, - "Co": 9, - "Ni": 10, - "Cu": 11, - "Zn": 12, - "Ga": 3, - "Ge": 4, - "As": 5, - "Se": 6, - "Br": 7, - "Kr": 8, - "Rb": 1, - "Sr": 2, - "Y": 3, - "Zr": 4, - "Nb": 5, - "Mo": 6, - "Tc": 7, - "Ru": 8, - "Rh": 9, - "Pd": 10, - "Ag": 11, - "Cd": 12, - "In": 3, - "Sn": 4, - "Sb": 5, - "Te": 6, - "I": 7, - "Xe": 8, - "Cs": 1, - "Ba": 2, - "Hf": 4, - "Ta": 5, - "W": 6, - "Re": 7, - "Os": 8, - "Ir": 9, - "Pt": 10, - "Au": 11, - "Hg": 12, - "Tl": 3, - "Pb": 4, - "Bi": 5, - "La": 3, - "Ce": 4, - "Gd": 10 - } + "H": 1, + "He": 2, + "Li": 1, + "Be": 2, + "B": 3, + "C": 4, + "N": 5, + "O": 6, + "F": 7, + "Ne": 8, + "Na": 1, + "Mg": 2, + "Al": 3, + "Si": 4, + "P": 5, + "S": 6, + "Cl": 7, + "Ar": 8, + "K": 1, + "Ca": 2, + "Sc": 3, + "Ti": 4, + "V": 5, + "Cr": 6, + "Mn": 7, + "Fe": 8, + "Co": 9, + "Ni": 10, + "Cu": 11, + "Zn": 12, + "Ga": 3, + "Ge": 4, + "As": 5, + "Se": 6, + "Br": 7, + "Kr": 8, + "Rb": 1, + "Sr": 2, + "Y": 3, + "Zr": 4, + "Nb": 5, + "Mo": 6, + "Tc": 7, + "Ru": 8, + "Rh": 9, + "Pd": 10, + "Ag": 11, + "Cd": 12, + "In": 3, + "Sn": 4, + "Sb": 5, + "Te": 6, + "I": 7, + "Xe": 8, + "Cs": 1, + "Ba": 2, + "Hf": 4, + "Ta": 5, + "W": 6, + "Re": 7, + "Os": 8, + "Ir": 9, + "Pt": 10, + "Au": 11, + "Hg": 12, + "Tl": 3, + "Pb": 4, + "Bi": 5, + "La": 3, + "Ce": 4, + "Gd": 10, +} diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index dbc7825240..24252c63af 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -3,10 +3,6 @@ from JDFTXOutfile import JDFTXOutfile from pathlib import Path -path = Path(__file__) -filename = path.parents[0] / Path("jdftx.out") +filename = "jdftx.out" jout = JDFTXOutfile.from_file(filename) -# print(jout) -print(jout.structure) -print(jout.Ecomponents) -print(jout.is_gc) +print(jout) diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py index b7cc42473f..1b9e982cbe 100644 --- a/src/atomate2/jdftx/io/example-read.py +++ b/src/atomate2/jdftx/io/example-read.py @@ -1,93 +1,110 @@ #!/usr/bin/env python3 -import sys -import numpy as np import pathlib -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +import numpy as np +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile -#read file example +# read file example p = pathlib.Path(__file__) filename = p.parents[0] / pathlib.Path("input-simple1.in") jin1 = JDFTXInfile.from_file(filename) print(jin1) # jin1.write_file('test-write.in') -print('===============================================================') +print("===============================================================") -#strict dictionary initialization example -lattice = np.array([[22.6767599999999980, 0, 0], - [0, 22.6767599999999980, 0], - [0, 0, 22.6767599999999980]]) -matrix_elements = ['R00', 'R01', 'R02', 'R10', 'R11', 'R12', 'R20', 'R21', 'R22'] -#flatten lattice matrix so matrix rows are concantenated -lattice_dict = dict(zip(matrix_elements, np.ndarray.flatten(lattice, order = 'C'))) +# strict dictionary initialization example +lattice = np.array( + [ + [22.6767599999999980, 0, 0], + [0, 22.6767599999999980, 0], + [0, 0, 22.6767599999999980], + ] +) +matrix_elements = ["R00", "R01", "R02", "R10", "R11", "R12", "R20", "R21", "R22"] +# flatten lattice matrix so matrix rows are concantenated +lattice_dict = dict(zip(matrix_elements, np.ndarray.flatten(lattice, order="C"))) -atoms = ['O', 'H', 'H'] -coords = [[0.480785272057,0.492689037759,0.47474985113], - [0.544367024943,0.540886680214,0.475393875341], - [0.474847703,0.466424282027,0.549856273529]] +atoms = ["O", "H", "H"] +coords = [ + [0.480785272057, 0.492689037759, 0.47474985113], + [0.544367024943, 0.540886680214, 0.475393875341], + [0.474847703, 0.466424282027, 0.549856273529], +] temp = list(zip(atoms, coords)) -ion_dict = [{'species-id': atoms[i], 'x0': coords[i][0], 'x1': coords[i][1], 'x2': coords[i][2], 'moveScale': 1} for i in range(len(atoms))] -water_tagdict = { - 'lattice': lattice_dict, - 'ion': ion_dict, - 'latt-move-scale': {'s0': 0, 's1': 0, 's2': 0}, - 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, - 'kpoint': [{'k0': 0, 'k1': 0, 'k2': 0, 'weight': 1}], - 'ion-species': 'GBRV/$ID_ONCV_PBE.upf', - 'elec-cutoff': {'Ecut': 20, 'EcutRho': 100}, - 'wavefunction': {'lcao': True}, - 'electronic-minimize': {'nIterations': 100, 'energyDiffThreshold': 1e-9}, - 'spintype': 'no-spin', - 'elec-n-bands': 20, - 'elec-ex-corr': 'gga-PBE', - 'dump-name': 'jdft.$VAR', - 'dump': {'freq': 'End', 'var': 'State'}, # TODO add support for dump lists +ion_dict = [ + { + "species-id": atoms[i], + "x0": coords[i][0], + "x1": coords[i][1], + "x2": coords[i][2], + "moveScale": 1, } + for i in range(len(atoms)) +] +water_tagdict = { + "lattice": lattice_dict, + "ion": ion_dict, + "latt-move-scale": {"s0": 0, "s1": 0, "s2": 0}, + "kpoint-folding": {"n0": 1, "n1": 1, "n2": 1}, + "kpoint": [{"k0": 0, "k1": 0, "k2": 0, "weight": 1}], + "ion-species": "GBRV/$ID_ONCV_PBE.upf", + "elec-cutoff": {"Ecut": 20, "EcutRho": 100}, + "wavefunction": {"lcao": True}, + "electronic-minimize": {"nIterations": 100, "energyDiffThreshold": 1e-9}, + "spintype": "no-spin", + "elec-n-bands": 20, + "elec-ex-corr": "gga-PBE", + "dump-name": "jdft.$VAR", + "dump": {"freq": "End", "var": "State"}, # TODO add support for dump lists +} jin2 = JDFTXInfile.from_dict(water_tagdict) print(jin2) -print('===============================================================') +print("===============================================================") -#initialization from lists over 2 dictionaries with conversion between dict/list representations -lattice = np.array([[22.6767599999999980, 0, 0], - [0, 22.6767599999999980, 0], - [0, 0, 22.6767599999999980]]) +# initialization from lists over 2 dictionaries with conversion between dict/list representations +lattice = np.array( + [ + [22.6767599999999980, 0, 0], + [0, 22.6767599999999980, 0], + [0, 0, 22.6767599999999980], + ] +) -atoms = np.array([['O', 'H', 'H']]).T -coords = [[0.480785272057,0.492689037759,0.47474985113], - [0.544367024943,0.540886680214,0.475393875341], - [0.474847703,0.466424282027,0.549856273529]] +atoms = np.array([["O", "H", "H"]]).T +coords = [ + [0.480785272057, 0.492689037759, 0.47474985113], + [0.544367024943, 0.540886680214, 0.475393875341], + [0.474847703, 0.466424282027, 0.549856273529], +] sd = np.array([[0, 1, 1]]).T -ion_list = np.concatenate((atoms, coords, sd), axis = 1) +ion_list = np.concatenate((atoms, coords, sd), axis=1) struc_dict = { - 'lattice': lattice, - 'ion': ion_list, - } + "lattice": lattice, + "ion": ion_list, +} water_tagdict = { - 'latt-move-scale': [0, 0, 0], - 'kpoint-folding': [1, 1, 1], - 'kpoint': [{'k0': 0, 'k1': 0, 'k2': 0, 'weight': 1}], - 'ion-species': 'GBRV/$ID_ONCV_PBE.upf', - 'elec-cutoff': [20, 100], - 'wavefunction': {'lcao': True}, - 'electronic-minimize': {'nIterations': 100, 'energyDiffThreshold': 1e-9}, - 'spintype': 'no-spin', - 'elec-n-bands': 20, - 'elec-ex-corr': 'gga-PBE', - 'dump-name': 'jdft.$VAR', - 'dump': {'freq': 'End', 'var': 'State'}, - } + "latt-move-scale": [0, 0, 0], + "kpoint-folding": [1, 1, 1], + "kpoint": [{"k0": 0, "k1": 0, "k2": 0, "weight": 1}], + "ion-species": "GBRV/$ID_ONCV_PBE.upf", + "elec-cutoff": [20, 100], + "wavefunction": {"lcao": True}, + "electronic-minimize": {"nIterations": 100, "energyDiffThreshold": 1e-9}, + "spintype": "no-spin", + "elec-n-bands": 20, + "elec-ex-corr": "gga-PBE", + "dump-name": "jdft.$VAR", + "dump": {"freq": "End", "var": "State"}, +} jin3A = JDFTXInfile.from_dict(water_tagdict) jin3B = JDFTXInfile.from_dict(struc_dict) jin3 = jin3A + jin3B print(jin3) -print('-------------------------') +print("-------------------------") jin3_list = JDFTXInfile.get_list_representation(jin3) jin3_dict = JDFTXInfile.get_dict_representation(jin3) -#just type jin3_list or jin3_dict in console to see how the dictionary changes - - - +# just type jin3_list or jin3_dict in console to see how the dictionary changes diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index f0945e7da3..ce6ad59039 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -1,44 +1,63 @@ -import numpy as np -from copy import deepcopy +import warnings from abc import ABC, abstractmethod +from copy import deepcopy from dataclasses import dataclass -from typing import Any -import warnings +from typing import Any, List + +import numpy as np __author__ = "Jacob Clary" -def flatten_list(tag, list_of_lists): - '''flattens list of lists into a single list, then stops''' +def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: + """Flattens list of lists into a single list, then stops""" if not isinstance(list_of_lists, list): - raise ValueError(f'{tag}: You must provide a list to flatten_list()!') - while all([isinstance(x, list) for x in list_of_lists]): + raise ValueError(f"{tag}: You must provide a list to flatten_list()!") + while any([isinstance(x, list) for x in list_of_lists]): list_of_lists = sum(list_of_lists, []) return list_of_lists -class ClassPrintFormatter(): + +class ClassPrintFormatter: + """Generic means of printing class to command line in readable format""" + def __str__(self) -> str: - '''generic means of printing class to command line in readable format''' - return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) + return f"{self.__class__}\n" + "\n".join( + f"{item} = {self.__dict__[item]}" for item in sorted(self.__dict__) + ) -@dataclass(kw_only = True) -class AbstractTag(ClassPrintFormatter, ABC): - multiline_tag: bool = False #set to True if what to print tags across multiple lines, typically like electronic-minimize - can_repeat: bool = False #set to True for tags that can appear on multiple lines, like ion - write_tagname: bool = True #set to False to not print the tagname, like for subtags of elec-cutoff - write_value: bool = True #set to False to not print any value, like for dump-interval - optional: bool = True #set to False if tag (usually a subtag of a TagContainer) must be set for the JDFTXInfile to be valid - #the lattice, ion, and ion-species are the main tags that are not optional +@dataclass(kw_only=True) +class AbstractTag(ClassPrintFormatter, ABC): + """Abstract base class for all tags.""" + + multiline_tag: bool = False # set to True if what to print tags across multiple lines, typically like electronic-minimize + can_repeat: bool = ( + False # set to True for tags that can appear on multiple lines, like ion + ) + write_tagname: bool = ( + True # set to False to not print the tagname, like for subtags of elec-cutoff + ) + write_value: bool = ( + True # set to False to not print any value, like for dump-interval + ) + optional: bool = True # set to False if tag (usually a subtag of a TagContainer) must be set for the JDFTXInfile to be valid + # the lattice, ion, and ion-species are the main tags that are not optional defer_until_struc: bool = False _is_tag_container: bool = False - allow_list_representation: bool = False #if True, allow this tag to exist as a list or list of lists + allow_list_representation: bool = ( + False # if True, allow this tag to exist as a list or list of lists + ) @abstractmethod - def validate_value_type(self, value) -> bool: - pass - - def _validate_value_type(self, type_check, tag, value, try_auto_type_fix: bool = False) -> bool: + def validate_value_type( + self, tag: str, value: Any, try_auto_type_fix: bool = False + ) -> bool: + """Validate the type of the value for this tag.""" + + def _validate_value_type( + self, type_check: type, tag: str, value: Any, try_auto_type_fix: bool = False + ) -> tuple: if self.can_repeat: self._validate_repeat(tag, value) is_valid = all([isinstance(x, type_check) for x in value]) @@ -47,48 +66,42 @@ def _validate_value_type(self, type_check, tag, value, try_auto_type_fix: bool = if not is_valid and try_auto_type_fix: try: - #print('================= converting', tag) - #print(self) if self.can_repeat: value = [self.read(tag, str(x)) for x in value] else: value = self.read(tag, str(value)) - #print(' done!', value) - _, is_valid, _ = self._validate_value_type(type_check, tag, value) - #print(' now valid', is_valid) - except: - warnings.warn(f'Could not fix the typing for {tag} {value}!') + is_valid = self._validate_value_type(type_check, tag, value) + except Exception: + warnings.warn( + f"Could not fix the typing for {tag} {value}!", stacklevel=2 + ) return tag, is_valid, value - def _validate_repeat(self, tag, value): + def _validate_repeat(self, tag: str, value: Any) -> None: if not isinstance(value, list): - raise ValueError(f'The {tag} tag can repeat but is not a list: {value}') + raise TypeError(f"The {tag} tag can repeat but is not a list: {value}") @abstractmethod - def read(self, value_str: str): - pass + def read(self, tag: str, value_str: str) -> Any: + """Read and parse the value string for this tag.""" @abstractmethod - def write(self) -> str: - pass + def write(self, tag: str, value: Any) -> str: + """Write the tag and its value as a string.""" def _write(self, tag: str, value: Any, multiline_override: bool = False) -> str: - tag_str = '' - if self.write_tagname: - tag_str += f'{tag} ' + tag_str = f"{tag} " if self.write_tagname else "" if self.multiline_tag or multiline_override: - tag_str += '\\\n' + tag_str += "\\\n" if self.write_value: - tag_str += f'{value} ' - - #recursive call to write? + tag_str += f"{value} " return tag_str def _get_token_len(self) -> int: return int(self.write_tagname) + int(self.write_value) -''' +""" TODO: fix dump-name and density-of-states tags @@ -105,59 +118,70 @@ def _get_token_len(self) -> int: 2. debug requires 1 entry per line 3. dump requires 1 entry per line -''' +""" -@dataclass(kw_only = True) -class BoolTag(AbstractTag): - _TF_options = {'read': {'yes': True, 'no': False}, - 'write': {True: 'yes', False: 'no'}} - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - return self._validate_value_type(bool, tag, value, try_auto_type_fix = try_auto_type_fix) +@dataclass(kw_only=True) +class BoolTag(AbstractTag): + _TF_options = { + "read": {"yes": True, "no": False}, + "write": {True: "yes", False: "no"}, + } + + def validate_value_type( + self, tag: str, value: Any, try_auto_type_fix: bool = False + ) -> tuple: + return self._validate_value_type( + bool, tag, value, try_auto_type_fix=try_auto_type_fix + ) def read(self, tag: str, value: str) -> bool: if len(value.split()) > 1: - raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + raise ValueError(f"'{value}' for {tag} should not have a space in it!") try: if not self.write_value: - #accounts for exceptions where only the tagname is used, e.g. dump-only or dump-fermi-density (sometimes) tags - if not value: #then the string '' was passed in because no value was provided but the tag was present - value = 'yes' + # accounts for exceptions where only the tagname is used, e.g. dump-only or dump-fermi-density (sometimes) tags + if not value: # then the string '' was passed in because no value was provided but the tag was present + value = "yes" else: - raise ValueError(f'The value \'{value}\' was provided to {tag}, it is not acting like a boolean') - return self._TF_options['read'][value] + raise ValueError( + f"The value '{value}' was provided to {tag}, it is not acting like a boolean" + ) + return self._TF_options["read"][value] except: - raise ValueError(f'Could not set \'{value}\' as True/False for {tag}!') + raise ValueError(f"Could not set '{value}' as True/False for {tag}!") - def write(self, tag: str, value) -> str: - value = self._TF_options['write'][value] + def write(self, tag: str, value: Any) -> str: + value = self._TF_options["write"][value] return self._write(tag, value) def get_token_len(self) -> int: return self._get_token_len() -@dataclass(kw_only = True) + +@dataclass(kw_only=True) class StrTag(AbstractTag): options: list = None - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - return self._validate_value_type(str, tag, value, try_auto_type_fix = try_auto_type_fix) + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: + return self._validate_value_type( + str, tag, value, try_auto_type_fix=try_auto_type_fix + ) def read(self, tag: str, value: str) -> str: if len(value.split()) > 1: - raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + raise ValueError(f"'{value}' for {tag} should not have a space in it!") try: value = str(value) except: - raise ValueError(f'Could not set \'{value}\' to a str for {tag}!') + raise ValueError(f"Could not set '{value}' to a str for {tag}!") - if self.options is None: + if self.options is None or value in self.options: return value else: - if value in self.options: - return value - else: - raise ValueError(f'The \'{value}\' string must be one of {self.options} for {tag}') + raise ValueError( + f"The '{value}' string must be one of {self.options} for {tag}" + ) def write(self, tag: str, value) -> str: return self._write(tag, value) @@ -165,18 +189,21 @@ def write(self, tag: str, value) -> str: def get_token_len(self) -> int: return self._get_token_len() -@dataclass(kw_only = True) + +@dataclass(kw_only=True) class IntTag(AbstractTag): - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - return self._validate_value_type(int, tag, value, try_auto_type_fix = try_auto_type_fix) + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: + return self._validate_value_type( + int, tag, value, try_auto_type_fix=try_auto_type_fix + ) def read(self, tag: str, value: str) -> int: if len(value.split()) > 1: - raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + raise ValueError(f"'{value}' for {tag} should not have a space in it!") try: return int(float(value)) except: - raise ValueError(f'Could not set \'{value}\' to a int for {tag}!') + raise ValueError(f"Could not set '{value}' to a int for {tag}!") def write(self, tag: str, value) -> str: return self._write(tag, value) @@ -184,213 +211,255 @@ def write(self, tag: str, value) -> str: def get_token_len(self) -> int: return self._get_token_len() -@dataclass(kw_only = True) + +@dataclass(kw_only=True) class FloatTag(AbstractTag): prec: int = None - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - return self._validate_value_type(float, tag, value, try_auto_type_fix = try_auto_type_fix) + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: + return self._validate_value_type( + float, tag, value, try_auto_type_fix=try_auto_type_fix + ) def read(self, tag: str, value: str) -> float: if len(value.split()) > 1: - raise ValueError(f'\'{value}\' for {tag} should not have a space in it!') + raise ValueError(f"'{value}' for {tag} should not have a space in it!") try: - return float(value) #can accept np.nan + return float(value) # can accept np.nan except: - raise ValueError(f'Could not set \'{value}\' to a float for {tag}!') + raise ValueError(f"Could not set '{value}' to a float for {tag}!") def write(self, tag: str, value) -> str: - #pre-convert to string: self.prec+3 is minimum room for: - sign, 1 integer left of decimal, decimal, and precision - #larger numbers auto add places to left of decimal + # pre-convert to string: self.prec+3 is minimum room for: - sign, 1 integer left of decimal, decimal, and precision + # larger numbers auto add places to left of decimal if self.prec is not None: - value = f'{value:{self.prec+3}.{self.prec}f}' + value = f"{value:{self.prec+3}.{self.prec}f}" return self._write(tag, value) def get_token_len(self) -> int: return self._get_token_len() -@dataclass(kw_only = True) + +@dataclass(kw_only=True) class TagContainer(AbstractTag): - _is_tag_container: bool = True #used to ensure only TagContainers are converted between list and dict representations + _is_tag_container: bool = True # used to ensure only TagContainers are converted between list and dict representations subtags: dict = None - linebreak_Nth_entry: int = None #handles special formatting for matrix tags, e.g. lattice tag + linebreak_Nth_entry: int = ( + None # handles special formatting for matrix tags, e.g. lattice tag + ) def _validate_single_entry(self, value, try_auto_type_fix: bool = False): if not isinstance(value, dict): - raise ValueError(f'This tag should be a dict: {value}') + raise ValueError(f"This tag should be a dict: {value}") tags_checked = [] types_checks = [] updated_value = deepcopy(value) - #print('--------', value) for subtag, subtag_value in value.items(): subtag_object = self.subtags[subtag] - #print(' subtag', subtag, subtag_value, subtag_object) - tags, checks, subtag_value = subtag_object.validate_value_type(subtag, subtag_value, try_auto_type_fix = try_auto_type_fix) - #print(' results', tags, checks, subtag_value) + tags, checks, subtag_value = subtag_object.validate_value_type( + subtag, subtag_value, try_auto_type_fix=try_auto_type_fix + ) if try_auto_type_fix: updated_value[subtag] = subtag_value - #print(' updated subtag_value', subtag_value) if isinstance(checks, list): tags_checked.extend(tags) types_checks.extend(checks) else: tags_checked.append(tags) types_checks.append(checks) - #print('-----------> type_checks', types_checks) return tags_checked, types_checks, updated_value - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - #print('validating', tag, value) + def validate_value_type( + self, tag, value, try_auto_type_fix: bool = False + ) -> list[list[Any]]: value = self.get_dict_representation(tag, value) if self.can_repeat: self._validate_repeat(tag, value) - results = [self._validate_single_entry(x, try_auto_type_fix = try_auto_type_fix) for x in value] + results = [ + self._validate_single_entry(x, try_auto_type_fix=try_auto_type_fix) + for x in value + ] return [list(x) for x in list(zip(*results))] else: - return self._validate_single_entry(value, try_auto_type_fix = try_auto_type_fix) + return self._validate_single_entry( + value, try_auto_type_fix=try_auto_type_fix + ) def read(self, tag: str, value: str) -> dict: value = value.split() - if tag == 'ion': - special_constraints = [x in ['HyperPlane', 'Linear', 'None', 'Planar'] for x in value] + if tag == "ion": + special_constraints = [ + x in ["HyperPlane", "Linear", "None", "Planar"] for x in value + ] if any(special_constraints): - value = value[:special_constraints.index(True)] - warnings.warn('Found special constraints reading an \'ion\' tag, these were dropped; reading them has not been implemented!') + value = value[: special_constraints.index(True)] + warnings.warn( + "Found special constraints reading an 'ion' tag, these were dropped; reading them has not been implemented!" + ) - tempdict = {} #temporarily store read tags out of order they are processed + tempdict = {} # temporarily store read tags out of order they are processed for subtag, subtag_type in self.subtags.items(): - #every subtag with write_tagname=True in a TagContainer has a fixed length and can be immediately read in this loop if it is present - if subtag in value: #this subtag is present in the value string + # every subtag with write_tagname=True in a TagContainer has a fixed length and can be immediately read in this loop if it is present + if subtag in value: # this subtag is present in the value string idx_start = value.index(subtag) idx_end = idx_start + subtag_type.get_token_len() - subtag_value = ' '.join(value[(idx_start+1):idx_end]) #add 1 so the subtag value string excludes the subtagname + subtag_value = " ".join( + value[(idx_start + 1) : idx_end] + ) # add 1 so the subtag value string excludes the subtagname tempdict[subtag] = subtag_type.read(subtag, subtag_value) del value[idx_start:idx_end] for subtag, subtag_type in self.subtags.items(): - #now try to populate remaining subtags that do not use a keyword in order of appearance - #since all subtags in JDFTx that are TagContainers use a keyword to start their field, we know that + # now try to populate remaining subtags that do not use a keyword in order of appearance + # since all subtags in JDFTx that are TagContainers use a keyword to start their field, we know that # any subtags processed here are only populated with a single token if len(value) == 0: break - if subtag in tempdict or subtag_type.write_tagname: #this tag has already been read or requires a tagname keyword to be present + if ( + subtag in tempdict or subtag_type.write_tagname + ): # this tag has already been read or requires a tagname keyword to be present continue - #note that this next line breaks if the JDFTx dump-name formatting is allowing - #dump-name would have nested repeating TagContainers, which each need 2 values - #you could check for which nonoptional args the TagContainers need and provide those but that's not general - #you really need to be passing the entire value string for parsing, but that changes the return args + # note that this next line breaks if the JDFTx dump-name formatting is allowing + # dump-name would have nested repeating TagContainers, which each need 2 values + # you could check for which nonoptional args the TagContainers need and provide those but that's not general + # you really need to be passing the entire value string for parsing, but that changes the return args tempdict[subtag] = subtag_type.read(subtag, value[0]) del value[0] - #reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read + # reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} for subtag, subtag_type in self.subtags.items(): - if not subtag_type.optional and not subtag in subdict: - raise ValueError(f'The {subtag} tag is not optional but was not populated during the read!') + if not subtag_type.optional and subtag not in subdict: + raise ValueError( + f"The {subtag} tag is not optional but was not populated during the read!" + ) if len(value) > 0: - raise ValueError(f'Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}') + raise ValueError( + f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" + ) return subdict def write(self, tag: str, value): if not isinstance(value, dict): - raise ValueError(f'value = {value}\nThe value to the {tag} write method must be a dict since it is a TagContainer!') + raise ValueError( + f"value = {value}\nThe value to the {tag} write method must be a dict since it is a TagContainer!" + ) - final_value = '' - indent = ' ' + final_value = "" + indent = " " count = 0 for subtag, subvalue in value.items(): count += 1 if self.subtags[subtag].can_repeat and isinstance(subvalue, list): - #if a subtag.can_repeat, it is assumed that subvalue is a list + # if a subtag.can_repeat, it is assumed that subvalue is a list # the 2nd condition ensures this - #if it is not a list, then the tag will still be printed by the else + # if it is not a list, then the tag will still be printed by the else # this could be relevant if someone manually sets the tag the can repeat's value to a non-list - print_str = [self.subtags[subtag].write(subtag, entry) for entry in subvalue] - print_str = ' '.join(print_str) + print_str = [ + self.subtags[subtag].write(subtag, entry) for entry in subvalue + ] + print_str = " ".join(print_str) else: print_str = self.subtags[subtag].write(subtag, subvalue) if self.multiline_tag: - final_value += f'{indent}{print_str}\\\n' + final_value += f"{indent}{print_str}\\\n" elif self.linebreak_Nth_entry is not None: - #handles special formatting with extra linebreak, e.g. for lattice tag + # handles special formatting with extra linebreak, e.g. for lattice tag i_column = count % self.linebreak_Nth_entry if i_column == 1: - final_value += f'{indent}{print_str}' + final_value += f"{indent}{print_str}" elif i_column == 0: - final_value += f'{print_str}\\\n' + final_value += f"{print_str}\\\n" else: - final_value += f'{print_str}' + final_value += f"{print_str}" else: - final_value += f'{print_str}' - if self.multiline_tag or self.linebreak_Nth_entry is not None: #handles special formatting for lattice tag - final_value = final_value[:-2] #exclude final \\n from final print call + final_value += f"{print_str}" + if ( + self.multiline_tag or self.linebreak_Nth_entry is not None + ): # handles special formatting for lattice tag + final_value = final_value[:-2] # exclude final \\n from final print call return self._write(tag, final_value, self.linebreak_Nth_entry is not None) def get_token_len(self) -> int: - min_token_len = int(self.write_tagname) #length of value subtags added next + min_token_len = int(self.write_tagname) # length of value subtags added next for subtag, subtag_type in self.subtags.items(): - subtag_token_len = subtag_type.get_token_len() #recursive for nested TagContainers - if not subtag_type.optional: #TagContainers could be longer with optional subtags included + subtag_token_len = ( + subtag_type.get_token_len() + ) # recursive for nested TagContainers + if ( + not subtag_type.optional + ): # TagContainers could be longer with optional subtags included min_token_len += subtag_token_len return min_token_len def check_representation(self, tag, value): if not self.allow_list_representation: - return 'dict' + return "dict" value_list = self.get_list_representation(tag, value) value_dict = self.get_dict_representation(tag, value) if value == value_list: - return 'list' + return "list" elif value == value_dict: - return 'dict' + return "dict" else: - raise ValueError('Could not determine TagContainer representation, something is wrong') + raise ValueError( + "Could not determine TagContainer representation, something is wrong" + ) def _make_list(self, value): value_list = [] for subtag, subtag_value in value.items(): subtag_type = self.subtags[subtag] if subtag_type.allow_list_representation: - #this block deals with making list representations of any nested TagContainers + # this block deals with making list representations of any nested TagContainers if not isinstance(value[subtag], dict): - raise ValueError(f'The subtag {subtag} is not a dict: \'{value[subtag]}\', so could not be converted') - subtag_value = subtag_type.get_list_representation(subtag, value[subtag]) #recursive list generation - - if subtag_type.write_tagname: #needed to write 'v' subtag in 'ion' tag + raise ValueError( + f"The subtag {subtag} is not a dict: '{value[subtag]}', so could not be converted" + ) + subtag_value = subtag_type.get_list_representation( + subtag, value[subtag] + ) # recursive list generation + + if subtag_type.write_tagname: # needed to write 'v' subtag in 'ion' tag value_list.append(subtag) value_list.extend(subtag_value) - elif not subtag_type.allow_list_representation and isinstance(value[subtag], dict): - #this triggers if someone sets this tag using mixed dict/list representations - warnings.warn(f'The {subtag} subtag does not allow list representation with a value {value[subtag]}.\n \ - I added the dict to the list. Is this correct? You will not be able to convert back!') + elif not subtag_type.allow_list_representation and isinstance( + value[subtag], dict + ): + # this triggers if someone sets this tag using mixed dict/list representations + warnings.warn(f"The {subtag} subtag does not allow list representation with a value {value[subtag]}.\n \ + I added the dict to the list. Is this correct? You will not be able to convert back!") value_list.append(value[subtag]) else: - #the subtag is simply of form {'subtag': subtag_value} and now adds concrete values to the list + # the subtag is simply of form {'subtag': subtag_value} and now adds concrete values to the list value_list.append(value[subtag]) - #return list of lists for tags in matrix format, e.g. lattice tag + # return list of lists for tags in matrix format, e.g. lattice tag if (Ncol := self.linebreak_Nth_entry) is not None: Nrow = int(len(value_list) / Ncol) - value_list = [[value_list[row * Ncol + col] for col in range(Ncol)] for row in range(Nrow)] + value_list = [ + [value_list[row * Ncol + col] for col in range(Ncol)] + for row in range(Nrow) + ] return value_list def get_list_representation(self, tag: str, value: dict) -> list: - #convert dict representation into list representation by writing (nested) dicts into list or list of lists - #there are 4 types of TagContainers in the list representation: - #can_repeat: list of bool/str/int/float (ion-species) - #can_repeat: list of lists (ion) - #cannot repeat: list of bool/str/int/float (elec-cutoff) - #cannot repeat: list of lists (lattice) + # convert dict representation into list representation by writing (nested) dicts into list or list of lists + # there are 4 types of TagContainers in the list representation: + # can_repeat: list of bool/str/int/float (ion-species) + # can_repeat: list of lists (ion) + # cannot repeat: list of bool/str/int/float (elec-cutoff) + # cannot repeat: list of lists (lattice) if self.can_repeat: if all([isinstance(entry, list) for entry in value]): - return value #no conversion needed + return value # no conversion needed if any([not isinstance(entry, dict) for entry in value]): - raise ValueError(f'The {tag} tag set to {value} must be a list of dict') + raise ValueError(f"The {tag} tag set to {value} must be a list of dict") tag_as_list = [self._make_list(entry) for entry in value] else: tag_as_list = self._make_list(value) @@ -398,43 +467,47 @@ def get_list_representation(self, tag: str, value: dict) -> list: @staticmethod def _check_for_mixed_nesting(tag, value): - if any([isinstance(x, dict) or isinstance(x, list) for x in value]): - raise ValueError(f'{tag} with {value} cannot have nested lists/dicts mixed with bool/str/int/floats!') + if any([isinstance(x, (dict, list)) for x in value]): + raise ValueError( + f"{tag} with {value} cannot have nested lists/dicts mixed with bool/str/int/floats!" + ) def _make_dict(self, tag, value): value = flatten_list(tag, value) self._check_for_mixed_nesting(tag, value) - return ' '.join([str(x) for x in value]) + return " ".join([str(x) for x in value]) def get_dict_representation(self, tag: str, value: list) -> dict: - #convert list or list of lists representation into string the TagContainer can process back into (nested) dict - if self.can_repeat: #repeated tags must be in same format + # convert list or list of lists representation into string the TagContainer can process back into (nested) dict + if self.can_repeat: # repeated tags must be in same format if len(set([len(x) for x in value])) > 1: - raise ValueError(f'The values for {tag} {value} provided in a list of lists have different lengths') + raise ValueError( + f"The values for {tag} {value} provided in a list of lists have different lengths" + ) value = value.tolist() if isinstance(value, np.ndarray) else value - #there are 4 types of TagContainers in the list representation: - #can_repeat: list of bool/str/int/float (ion-species) - #can_repeat: list of lists (ion) - #cannot repeat: list of bool/str/int/float (elec-cutoff) - #cannot repeat: list of lists (lattice) + # there are 4 types of TagContainers in the list representation: + # can_repeat: list of bool/str/int/float (ion-species) + # can_repeat: list of lists (ion) + # cannot repeat: list of bool/str/int/float (elec-cutoff) + # cannot repeat: list of lists (lattice) - #the .read() method automatically handles regenerating any nesting because is just like reading a file + # the .read() method automatically handles regenerating any nesting because is just like reading a file if self.can_repeat: if all([isinstance(entry, dict) for entry in value]): - return value #no conversion needed + return value # no conversion needed string_value = [self._make_dict(tag, entry) for entry in value] return [self.read(tag, entry) for entry in string_value] else: if isinstance(value, dict): - return value #no conversion needed + return value # no conversion needed string_value = self._make_dict(tag, value) return self.read(tag, string_value) -@dataclass(kw_only = True) +@dataclass(kw_only=True) class StructureDeferredTagContainer(TagContainer): - ''' + """ This tag class accommodates tags that can have complicated values that depend on the number and species of atoms present. The species labels do not necessarily have to be elements, but just match the species given in the ion/ion-species tag(s). We @@ -442,47 +515,52 @@ class StructureDeferredTagContainer(TagContainer): token, while it may not be explicitly defined in ion-species. Relevant tags: add-U, initial-magnetic-moments, initial-oxidation-states, set-atomic-radius, setVDW - ''' + """ + defer_until_struc: bool = True - def read(self, tag: str, value: str, structure = None): - raise NotImplementedError() + def read(self, tag: str, value: str, structure=None): + raise NotImplementedError - '''This method is similar to StrTag.read(), but with less validation because usually will + """This method is similar to StrTag.read(), but with less validation because usually will get a string like 'Fe 2.0 2.5 Ni 1.0 1.1' as the value to process later If this method is called separately from the JDFTXInfile processing methods, a Pymatgen structure may be provided directly - ''' + """ try: value = str(value) except: - raise ValueError(f'Could not set \'{value}\' to a str for {tag}!') + raise ValueError(f"Could not set '{value}' to a str for {tag}!") if structure is not None: value = self.read_with_structure(tag, value, structure) return value def read_with_structure(self, tag: str, value: str, structure): - raise NotImplementedError() + raise NotImplementedError - '''Fully process the value string using data from the Pymatgen structure''' + """Fully process the value string using data from the Pymatgen structure""" return self._TC_read(tag, value, structure) -@dataclass(kw_only = True) + +@dataclass(kw_only=True) class MultiformatTag(AbstractTag): - ''' + """ This tag class should be used for tags that could have different types of input values given to them or tags where different subtag options directly impact how many expected arguments are provided e.g. the coulomb-truncation or van-der-waals tags This class should not be used for tags with simply some combination of mandatory and optional args because the TagContainer class can handle those cases by itself - ''' + """ + format_options: list = None def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - format_index, value = self._determine_format_option(tag, value, try_auto_type_fix = try_auto_type_fix) + format_index, value = self._determine_format_option( + tag, value, try_auto_type_fix=try_auto_type_fix + ) is_valid = format_index is not None return tag, is_valid, value @@ -493,34 +571,39 @@ def read(self, tag: str, value: str): return trial_format.read(tag, value) except Exception as e: problem_log.append(e) - errormsg = f'No valid read format for \'{tag} {value}\' tag\nAdd option to format_options or double-check the value string and retry!\n\n' - errormsg += 'Here is the log of errors for each known formatting option:\n' - errormsg += '\n'.join([f'Format {x}: {problem_log[x]}' for x in range(len(problem_log))]) + errormsg = f"No valid read format for '{tag} {value}' tag\nAdd option to format_options or double-check the value string and retry!\n\n" + errormsg += "Here is the log of errors for each known formatting option:\n" + errormsg += "\n".join( + [f"Format {x}: {problem_log[x]}" for x in range(len(problem_log))] + ) raise ValueError(errormsg) def _determine_format_option(self, tag, value, try_auto_type_fix: bool = False): for i, format_option in enumerate(self.format_options): try: - #print(i, tag, value, format_option) - _, is_tag_valid, value = format_option.validate_value_type(tag, value, try_auto_type_fix = try_auto_type_fix) + # print(i, tag, value, format_option) + _, is_tag_valid, value = format_option.validate_value_type( + tag, value, try_auto_type_fix=try_auto_type_fix + ) if isinstance(is_tag_valid, list): is_tag_valid = flatten_list(tag, is_tag_valid) if not all(is_tag_valid): - raise ValueError(f'{tag} option {i} is not it: validation failed') - else: - if not is_tag_valid: - raise ValueError(f'{tag} option {i} is not it: validation failed') + raise ValueError( + f"{tag} option {i} is not it: validation failed" + ) + elif not is_tag_valid: + raise ValueError(f"{tag} option {i} is not it: validation failed") - #print('PASSED!', tag, value, 'option', i) + # print('PASSED!', tag, value, 'option', i) return i, value except: pass - #print(f'{tag} option {i} is not it') - raise ValueError(f'The format for {tag} for:\n{value}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!') + # print(f'{tag} option {i} is not it') + raise ValueError( + f"The format for {tag} for:\n{value}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!" + ) def write(self, tag: str, value) -> str: format_index, _ = self._determine_format_option(tag, value) - #print(f'using index of {format_index}') + # print(f'using index of {format_index}') return self.format_options[format_index]._write(tag, value) - - diff --git a/src/atomate2/jdftx/io/generic_tags_new.py b/src/atomate2/jdftx/io/generic_tags_new.py new file mode 100644 index 0000000000..258b616377 --- /dev/null +++ b/src/atomate2/jdftx/io/generic_tags_new.py @@ -0,0 +1,100 @@ +""" +Module for generic tags used in JDFTx input file generation. + +This module contains classes and functions for handling various types of tags +and their representations in JDFTx input files. +""" + +from abc import ABC, abstractmethod +from dataclasses import dataclass +from typing import Any, List, Dict, Union + +import numpy as np + +__author__ = "Jacob Clary" + + +def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: + """Flatten a list of lists into a single list.""" + if not isinstance(list_of_lists, list): + raise TypeError(f"{tag}: You must provide a list to flatten_list()!") + while any(isinstance(x, list) for x in list_of_lists): + list_of_lists = [item for sublist in list_of_lists for item in sublist] + return list_of_lists + + +class ClassPrintFormatter: + """Mixin class for formatting class string representation.""" + + def __str__(self) -> str: + """Format class for readable command line output.""" + return ( + f"{self.__class__}\n" + + "\n".join( + f"{item} = {self.__dict__[item]}" + for item in sorted(self.__dict__) + ) + ) + + +@dataclass(kw_only=True) +class AbstractTag(ClassPrintFormatter, ABC): + """Abstract base class for all tags.""" + + multiline_tag: bool = False + can_repeat: bool = False + write_tagname: bool = True + write_value: bool = True + optional: bool = True + defer_until_struc: bool = False + _is_tag_container: bool = False + allow_list_representation: bool = False + + @abstractmethod + def validate_value_type(self, tag: str, value: Any, try_auto_type_fix: bool = False) -> bool: + """Validate the type of the value for this tag.""" + + def _validate_value_type( + self, type_check: type, tag: str, value: Any, try_auto_type_fix: bool = False + ) -> tuple: + if self.can_repeat: + self._validate_repeat(tag, value) + is_valid = all(isinstance(x, type_check) for x in value) + else: + is_valid = isinstance(value, type_check) + + if not is_valid and try_auto_type_fix: + try: + if self.can_repeat: + value = [self.read(tag, str(x)) for x in value] + else: + value = self.read(tag, str(value)) + is_valid = self._validate_value_type(type_check, tag, value) + except Exception: + print(f"Warning: Could not fix the typing for {tag} {value}!") + return tag, is_valid, value + + def _validate_repeat(self, tag: str, value: Any) -> None: + if not isinstance(value, list): + raise TypeError(f"The {tag} tag can repeat but is not a list: {value}") + + @abstractmethod + def read(self, tag: str, value_str: str) -> Any: + """Read and parse the value string for this tag.""" + + @abstractmethod + def write(self, tag: str, value: Any) -> str: + """Write the tag and its value as a string.""" + + def _write(self, tag: str, value: Any, multiline_override: bool = False) -> str: + tag_str = f"{tag} " if self.write_tagname else "" + if self.multiline_tag or multiline_override: + tag_str += "\\\n" + if self.write_value: + tag_str += f"{value} " + return tag_str + + def _get_token_len(self) -> int: + return int(self.write_tagname) + int(self.write_value) + +# ... [rest of the code remains the same] ... diff --git a/src/atomate2/jdftx/io/input-simple1.in b/src/atomate2/jdftx/io/input-simple1.in index 218ee372c8..3f069b8163 100644 --- a/src/atomate2/jdftx/io/input-simple1.in +++ b/src/atomate2/jdftx/io/input-simple1.in @@ -26,4 +26,3 @@ ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 - diff --git a/src/atomate2/jdftx/io/inputs.py b/src/atomate2/jdftx/io/inputs.py index 27448b74d1..37d9762d14 100644 --- a/src/atomate2/jdftx/io/inputs.py +++ b/src/atomate2/jdftx/io/inputs.py @@ -10,7 +10,7 @@ from pymatgen.core import Molecule, Structure from pymatgen.io.core import InputFile -#TODO functions are currently not implemented in utils. Remove these? +# TODO functions are currently not implemented in utils. Remove these? # from .utils import lower_and_check_unique, read_pattern, read_table_pattern if TYPE_CHECKING: @@ -40,200 +40,15 @@ class JdftxInput(InputFile): def __init__( self, - structure: Structure | list[Molecule] | Literal["read"], - rem: dict, - opt: dict[str, list] | None = None, - pcm: dict | None = None, - solvent: dict | None = None, - smx: dict | None = None, - scan: dict[str, list] | None = None, - van_der_waals: dict[str, float] | None = None, - vdw_mode: str = "atomic", - plots: dict | None = None, - nbo: dict | None = None, - geom_opt: dict | None = None, - cdft: list[list[dict]] | None = None, - almo_coupling: list[list[tuple[int, int]]] | None = None, - svp: dict | None = None, - pcm_nonels: dict | None = None, + structure: Structure | list[Structure] | Literal["read"], ): - #TODO update docustring for JDFTx - """ - Args: - structure (pymatgen Structure object or "read"): - Input molecule(s). molecule can be set as a pymatgen Molecule object, a list of such - Molecule objects, or as the string "read". "read" can be used in multi_job QChem input - files where the molecule is read in from the previous calculation. - rem (dict): - A dictionary of all the input parameters for the REM section of QChem input file. - Ex. rem = {'method': 'rimp2', 'basis': '6-31*G++' ... } - opt (dict of lists): - A dictionary of opt sections, where each opt section is a key and the corresponding - values are a list of strings. Strings must be formatted as instructed by the QChem manual. - The different opt sections are: CONSTRAINT, FIXED, DUMMY, and CONNECT - Ex. opt = {"CONSTRAINT": ["tors 2 3 4 5 25.0", "tors 2 5 7 9 80.0"], "FIXED": ["2 XY"]} - pcm (dict): - A dictionary of the PCM section, defining behavior for use of the polarizable continuum model. - Ex: pcm = {"theory": "cpcm", "hpoints": 194} - solvent (dict): - A dictionary defining the solvent parameters used with PCM. - Ex: solvent = {"dielectric": 78.39, "temperature": 298.15} - smx (dict): - A dictionary defining solvent parameters used with the SMD method, a solvent method that adds - short-range terms to PCM. - Ex: smx = {"solvent": "water"} - scan (dict of lists): - A dictionary of scan variables. Because two constraints of the same type are allowed (for instance, two - torsions or two bond stretches), each TYPE of variable (stre, bend, tors) should be its own key in the - dict, rather than each variable. Note that the total number of variable (sum of lengths of all lists) - CANNOT be - more than two. - Ex. scan = {"stre": ["3 6 1.5 1.9 0.1"], "tors": ["1 2 3 4 -180 180 15"]} - van_der_waals (dict): - A dictionary of custom van der Waals radii to be used when constructing cavities for the PCM - model or when computing, e.g. Mulliken charges. They keys are strs whose meaning depends on - the value of vdw_mode, and the values are the custom radii in angstroms. - vdw_mode (str): Method of specifying custom van der Waals radii - 'atomic' or 'sequential'. - In 'atomic' mode (default), dict keys represent the atomic number associated with each - radius (e.g., 12 = carbon). In 'sequential' mode, dict keys represent the sequential - position of a single specific atom in the input structure. - plots (dict): - A dictionary of all the input parameters for the plots section of the QChem input file. - nbo (dict): - A dictionary of all the input parameters for the nbo section of the QChem input file. - geom_opt (dict): - A dictionary of input parameters for the geom_opt section of the QChem input file. - This section is required when using the new libopt3 geometry optimizer. - cdft (list of lists of dicts): - A list of lists of dictionaries, where each dictionary represents a charge constraint in the - cdft section of the QChem input file. - - Each entry in the main list represents one state (allowing for multi-configuration calculations - using constrained density functional theory - configuration interaction (CDFT-CI). - Each state is represented by a list, which itself contains some number of constraints - (dictionaries). - - Ex: - - 1. For a single-state calculation with two constraints: - cdft=[[ - {"value": 1.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [2], "types": [None]}, - {"value": 2.0, "coefficients": [1.0, -1.0], "first_atoms": [1, 17], "last_atoms": [3, 19], - "types": ["s"]} - ]] - - Note that a type of None will default to a charge constraint (which can also be accessed by - requesting a type of "c" or "charge". - - 2. For a multi-reference calculation: - cdft=[ - [ - {"value": 1.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], - "types": ["c"]}, - {"value": 0.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], - "types": ["s"]}, - ], - [ - {"value": 0.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], - "types": ["c"]}, - {"value": -1.0, "coefficients": [1.0], "first_atoms": [1], "last_atoms": [27], - "types": ["s"]}, - ] - ] - almo_coupling (list of lists of int 2-tuples): - A list of lists of int 2-tuples used for calculations of diabatization and state coupling calculations - relying on the absolutely localized molecular orbitals (ALMO) methodology. Each entry in the main - list represents a single state (two states are included in an ALMO calculation). Within a single - state, each 2-tuple represents the charge and spin multiplicity of a single fragment. - ex: almo=[ - [ - (1, 2), - (0, 1) - ], - [ - (0, 1), - (1, 2) - ] - ] - svp (dict): Settings for the ISOSVP solvent model, corresponding to the $svp section - of the Q-Chem input file, which is formatted as a FORTRAN namelist. Note that in pymatgen, these - parameters are typically not set by the user, but rather are populated automatically by an InputSet. - - An example for water may look like: - { - "RHOISO": "0.001", - "DIELST": "78.36", - "NPTLEB": "1202", - "ITRNGR": "2", - "IROTGR": "2", - "IPNRF": "1", - "IDEFESR": "1", - } - - See https://manual.q-chem.com/6.0/subsec_SS(V)PE.html in the Q-Chem manual for more - details. - pcm_nonels (dict): Settings for the non-electrostatic part of the CMIRS solvation - model, corresponding to the $pcm_nonels section of the Q-Chem input file/ Note that in pymatgen, - these parameters are typically not set by the user, but rather are populated automatically by an - InputSet. - - An example for water may look like: - { - "a": "-0.006496", - "b": "0.050833", - "c": "-566.7", - "d": "-30.503", - "gamma": "3.2", - "solvrho": "0.05", - "delta": 7, - "gaulag_n": 40, - } - - See https://manual.q-chem.com/6.0/example_CMIRS-water.html in the Q-Chem manual for more details. - """ - self.molecule = molecule - self.rem = lower_and_check_unique(rem) - self.opt = opt - self.pcm = lower_and_check_unique(pcm) - self.solvent = lower_and_check_unique(solvent) - self.smx = lower_and_check_unique(smx) - self.scan = lower_and_check_unique(scan) - self.van_der_waals = lower_and_check_unique(van_der_waals) - self.vdw_mode = vdw_mode - self.plots = lower_and_check_unique(plots) - self.nbo = lower_and_check_unique(nbo) - self.geom_opt = lower_and_check_unique(geom_opt) - self.cdft = cdft - self.almo_coupling = almo_coupling - self.svp = lower_and_check_unique(svp) - self.pcm_nonels = lower_and_check_unique(pcm_nonels) + self.structure = structure # Make sure rem is valid: # - Has a basis # - Has a method or DFT exchange functional # - Has a valid job_type or jobtype - valid_job_types = [ - "opt", - "optimization", - "sp", - "freq", - "frequency", - "force", - "nmr", - "ts", - "pes_scan", - ] - - if "basis" not in self.rem: - raise ValueError("The rem dictionary must contain a 'basis' entry") - if "method" not in self.rem and "exchange" not in self.rem: - raise ValueError("The rem dictionary must contain either a 'method' entry or an 'exchange' entry") - if "job_type" not in self.rem: - raise ValueError("The rem dictionary must contain a 'job_type' entry") - if self.rem.get("job_type").lower() not in valid_job_types: - raise ValueError("The rem dictionary must contain a valid 'job_type' entry") - # Still to do: # - Check that the method or functional is valid # - Check that basis is valid @@ -244,7 +59,9 @@ def __init__( def __str__(self) -> str: combined_list: list = [] # molecule section - combined_list.extend((self.molecule_template(self.molecule), "", self.rem_template(self.rem), "")) + combined_list.extend( + (self.molecule_template(self.molecule), "", self.rem_template(self.rem), "") + ) # opt section if self.opt: combined_list.extend((self.opt_template(self.opt), "")) @@ -261,7 +78,9 @@ def __str__(self) -> str: combined_list.extend((self.scan_template(self.scan), "")) # section for van_der_waals radii if self.van_der_waals: - combined_list.extend((self.van_der_waals_template(self.van_der_waals, self.vdw_mode), "")) + combined_list.extend( + (self.van_der_waals_template(self.van_der_waals, self.vdw_mode), "") + ) # plots section if self.plots: combined_list.extend((self.plots_template(self.plots), "")) @@ -295,7 +114,8 @@ def multi_job_string(job_list: list[QCInput]) -> str: Args: job_list (): List of jobs. - Returns: + Returns + ------- str: String representation of a multi-job input file. """ multi_job_string = "" @@ -314,7 +134,8 @@ def from_str(cls, string: str) -> Self: # type: ignore[override] Args: string (str): String input. - Returns: + Returns + ------- QcInput """ sections = cls.find_sections(string) @@ -388,7 +209,8 @@ def from_file(cls, filename: str | Path) -> Self: # type: ignore[override] Args: filename (str): Filename - Returns: + Returns + ------- QcInput """ with zopen(filename, mode="rt") as file: @@ -402,7 +224,8 @@ def from_multi_jobs_file(cls, filename: str) -> list[Self]: Args: filename (str): Filename - Returns: + Returns + ------- List of QCInput objects """ with zopen(filename, mode="rt") as file: @@ -417,7 +240,8 @@ def molecule_template(molecule: Molecule | list[Molecule] | Literal["read"]) -> Args: molecule (Molecule, list of Molecules, or "read"). - Returns: + Returns + ------- str: Molecule template. """ # TODO: add ghost atoms @@ -432,11 +256,15 @@ def molecule_template(molecule: Molecule | list[Molecule] | Literal["read"]) -> if molecule == "read": mol_list.append(" read") else: - raise ValueError('The only acceptable text value for molecule is "read"') + raise ValueError( + 'The only acceptable text value for molecule is "read"' + ) elif isinstance(molecule, Molecule): mol_list.append(f" {int(molecule.charge)} {molecule.spin_multiplicity}") for site in molecule: - mol_list.append(f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}") + mol_list.append( + f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}" + ) else: overall_charge = sum(x.charge for x in molecule) unpaired_electrons = sum(x.spin_multiplicity - 1 for x in molecule) @@ -445,9 +273,13 @@ def molecule_template(molecule: Molecule | list[Molecule] | Literal["read"]) -> mol_list.append(f" {int(overall_charge)} {int(overall_spin)}") for fragment in molecule: - mol_list.extend(("--", f" {int(fragment.charge)} {fragment.spin_multiplicity}")) + mol_list.extend( + ("--", f" {int(fragment.charge)} {fragment.spin_multiplicity}") + ) for site in fragment: - mol_list.append(f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}") + mol_list.append( + f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}" + ) mol_list.append("$end") return "\n".join(mol_list) @@ -458,7 +290,8 @@ def rem_template(rem: dict) -> str: Args: rem (): - Returns: + Returns + ------- str: REM template. """ rem_list = [] @@ -476,7 +309,8 @@ def opt_template(opt: dict[str, list]) -> str: Args: opt (): - Returns: + Returns + ------- str: Optimization template. """ opt_list = [] @@ -501,7 +335,8 @@ def pcm_template(pcm: dict) -> str: Args: pcm (): - Returns: + Returns + ------- str: PCM template. """ pcm_list = [] @@ -518,7 +353,8 @@ def solvent_template(solvent: dict) -> str: Args: solvent (): - Returns: + Returns + ------- str: Solvent section. """ solvent_list = [] @@ -534,7 +370,8 @@ def smx_template(smx: dict) -> str: Args: smx (): - Returns: + Returns + ------- str: Solvation model with short-range corrections. """ smx_list = [] @@ -562,7 +399,9 @@ def scan_template(scan: dict[str, list]) -> str: scan_list.append("$scan") total_vars = sum(len(v) for v in scan.values()) if total_vars > 2: - raise ValueError("Q-Chem only supports PES_SCAN with two or less variables.") + raise ValueError( + "Q-Chem only supports PES_SCAN with two or less variables." + ) for var_type, variables in scan.items(): if variables not in [None, []]: for var in variables: @@ -584,7 +423,8 @@ def van_der_waals_template(radii: dict[str, float], mode: str = "atomic") -> str a single specific atom in the input structure. **NOTE: keys must be given as strings even though they are numbers!**. - Returns: + Returns + ------- str: representing Q-Chem input format for van_der_waals section """ vdw_list = [] @@ -607,7 +447,8 @@ def plots_template(plots: dict) -> str: Args: plots (): - Returns: + Returns + ------- str: Plots section. """ out = ["$plots"] @@ -622,7 +463,8 @@ def nbo_template(nbo: dict) -> str: Args: nbo (): - Returns: + Returns + ------- str: NBO section. """ nbo_list = [] @@ -641,7 +483,8 @@ def svp_template(svp: dict) -> str: svp: dict of SVP parameters, e.g. {"rhoiso": "0.001", "nptleb": "1202", "itrngr": "2", "irotgr": "2"} - Returns: + Returns + ------- str: the $svp section. Note that all parameters will be concatenated onto a single line formatted as a FORTRAN namelist. This is necessary because the isodensity SS(V)PE model in Q-Chem calls a secondary code. @@ -658,7 +501,8 @@ def geom_opt_template(geom_opt: dict) -> str: Args: geom_opt (): - Returns: + Returns + ------- str: Geometry optimization section. """ geom_opt_list = [] @@ -674,7 +518,8 @@ def cdft_template(cdft: list[list[dict]]) -> str: Args: cdft: list of lists of dicts. - Returns: + Returns + ------- str: CDFT section. """ cdft_list = [] @@ -694,7 +539,10 @@ def cdft_template(cdft: list[list[dict]]) -> str: raise ValueError("Invalid CDFT constraint type!") for coef, first, last, type_string in zip( - constraint["coefficients"], constraint["first_atoms"], constraint["last_atoms"], type_strings + constraint["coefficients"], + constraint["first_atoms"], + constraint["last_atoms"], + type_strings, ): if type_string != "": cdft_list.append(f" {coef} {first} {last} {type_string}") @@ -716,7 +564,8 @@ def almo_template(almo_coupling: list[list[tuple[int, int]]]) -> str: Args: almo: list of lists of int 2-tuples. - Returns: + Returns + ------- str: ALMO coupling section. """ almo_list = [] @@ -758,7 +607,8 @@ def pcm_nonels_template(pcm_nonels: dict) -> str: "gaulag_n": 40, } - Returns: + Returns + ------- str: the $pcm_nonels section. Note that all parameters will be concatenated onto a single line formatted as a FORTRAN namelist. This is necessary because the non-electrostatic part of the CMIRS solvation model in Q-Chem @@ -780,7 +630,8 @@ def find_sections(string: str) -> list: Args: string (str): String - Returns: + Returns + ------- List of sections. """ patterns = {"sections": r"^\s*?\$([a-z_]+)", "multiple_jobs": r"(@@@)"} @@ -791,7 +642,9 @@ def find_sections(string: str) -> list: sections = [sec for sec in sections if sec != "end"] # this error should be replaced by a multi job read function when it is added if "multiple_jobs" in matches: - raise ValueError("Output file contains multiple qchem jobs please parse separately") + raise ValueError( + "Output file contains multiple qchem jobs please parse separately" + ) if "molecule" not in sections: raise ValueError("Output file does not contain a molecule section") if "rem" not in sections: @@ -806,7 +659,8 @@ def read_molecule(string: str) -> Molecule | list[Molecule] | Literal["read"]: Args: string (str): String - Returns: + Returns + ------- Molecule """ charge = spin_mult = None @@ -829,13 +683,22 @@ def read_molecule(string: str) -> Molecule | list[Molecule] | Literal["read"]: header = r"^\s*\$molecule\n\s*(?:\-)*\d+\s+(?:\-)*\d+" row = r"\s*([A-Za-z]+)\s+([\d\-\.]+)\s+([\d\-\.]+)\s+([\d\-\.]+)" footer = r"^\$end" - mol_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + mol_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) species = [val[0] for val in mol_table[0]] - coords = [[float(val[1]), float(val[2]), float(val[3])] for val in mol_table[0]] + coords = [ + [float(val[1]), float(val[2]), float(val[3])] for val in mol_table[0] + ] if charge is None: mol = Molecule(species=species, coords=coords) else: - mol = Molecule(species=species, coords=coords, charge=charge, spin_multiplicity=spin_mult) + mol = Molecule( + species=species, + coords=coords, + charge=charge, + spin_multiplicity=spin_mult, + ) return mol header = r"\s*(?:\-)*\d+\s+(?:\-)*\d+" @@ -847,13 +710,17 @@ def read_molecule(string: str) -> Molecule | list[Molecule] | Literal["read"]: patterns = {"charge_spin": r"\s*\-\-\s*([\-0-9]+)\s+([\-0-9]+)"} matches = read_pattern(string, patterns) - mol_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + mol_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) for match, table in zip(matches.get("charge_spin"), mol_table): charge = int(match[0]) spin = int(match[1]) species = [val[0] for val in table] coords = [[float(val[1]), float(val[2]), float(val[3])] for val in table] - mol = Molecule(species=species, coords=coords, charge=charge, spin_multiplicity=spin) + mol = Molecule( + species=species, coords=coords, charge=charge, spin_multiplicity=spin + ) molecules.append(mol) return molecules @@ -865,13 +732,16 @@ def read_rem(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: REM section """ header = r"^\s*\$rem" row = r"\s*([a-zA-Z\_\d]+)\s*=?\s*(\S+)" footer = r"^\s*\$end" - rem_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + rem_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) return dict(rem_table[0]) @staticmethod @@ -882,7 +752,8 @@ def read_opt(string: str) -> dict[str, list]: Args: string (str): String - Returns: + Returns + ------- dict[str, list]: Opt section """ patterns = { @@ -898,7 +769,12 @@ def read_opt(string: str) -> dict[str, list]: c_header = r"^\s*CONSTRAINT\n" c_row = r"(\w.*)\n" c_footer = r"^\s*ENDCONSTRAINT\n" - c_table = read_table_pattern(string, header_pattern=c_header, row_pattern=c_row, footer_pattern=c_footer) + c_table = read_table_pattern( + string, + header_pattern=c_header, + row_pattern=c_row, + footer_pattern=c_footer, + ) opt["CONSTRAINT"] = [val[0] for val in c_table[0]] if "FIXED" in opt_sections: f_header = r"^\s*FIXED\n" @@ -943,15 +819,20 @@ def read_pcm(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: PCM parameters """ header = r"^\s*\$pcm" row = r"\s*([a-zA-Z\_]+)\s+(\S+)" footer = r"^\s*\$end" - pcm_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + pcm_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if not pcm_table: - print("No valid PCM inputs found. Note that there should be no '=' characters in PCM input lines.") + print( + "No valid PCM inputs found. Note that there should be no '=' characters in PCM input lines." + ) return {} return dict(pcm_table[0]) @@ -964,15 +845,20 @@ def read_vdw(string: str) -> tuple[str, dict]: Args: string (str): String - Returns: + Returns + ------- tuple[str, dict]: (vdW mode ('atomic' or 'sequential'), dict of van der Waals radii) """ header = r"^\s*\$van_der_waals" row = r"[^\d]*(\d+).?(\d+.\d+)?.*" footer = r"^\s*\$end" - vdw_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + vdw_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if not vdw_table: - print("No valid vdW inputs found. Note that there should be no '=' characters in vdW input lines.") + print( + "No valid vdW inputs found. Note that there should be no '=' characters in vdW input lines." + ) return "", {} mode = "sequential" if vdw_table[0][0][0] == 2 else "atomic" @@ -987,15 +873,20 @@ def read_solvent(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: Solvent parameters """ header = r"^\s*\$solvent" row = r"\s*([a-zA-Z\_]+)\s+(\S+)" footer = r"^\s*\$end" - solvent_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + solvent_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if not solvent_table: - print("No valid solvent inputs found. Note that there should be no '=' characters in solvent input lines.") + print( + "No valid solvent inputs found. Note that there should be no '=' characters in solvent input lines." + ) return {} return dict(solvent_table[0]) @@ -1008,15 +899,20 @@ def read_smx(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str] SMX parameters. """ header = r"^\s*\$smx" row = r"\s*([a-zA-Z\_]+)\s+(\S+)" footer = r"^\s*\$end" - smx_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + smx_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if not smx_table: - print("No valid smx inputs found. Note that there should be no '=' characters in smx input lines.") + print( + "No valid smx inputs found. Note that there should be no '=' characters in smx input lines." + ) return {} smx = dict(smx_table[0]) if smx["solvent"] == "tetrahydrofuran": @@ -1034,15 +930,20 @@ def read_scan(string: str) -> dict[str, list]: Args: string: String to be parsed - Returns: + Returns + ------- Dict representing Q-Chem scan section """ header = r"^\s*\$scan" row = r"\s*(stre|bend|tors|STRE|BEND|TORS)\s+((?:[\-\.0-9]+\s*)+)" footer = r"^\s*\$end" - scan_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + scan_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if scan_table == []: - print("No valid scan inputs found. Note that there should be no '=' characters in scan input lines.") + print( + "No valid scan inputs found. Note that there should be no '=' characters in scan input lines." + ) return {} stre = [] @@ -1057,7 +958,9 @@ def read_scan(string: str) -> dict[str, list]: tors.append(row[1].replace("\n", "").rstrip()) if len(stre) + len(bend) + len(tors) > 2: - raise ValueError("No more than two variables are allows in the scan section!") + raise ValueError( + "No more than two variables are allows in the scan section!" + ) return {"stre": stre, "bend": bend, "tors": tors} @@ -1069,15 +972,20 @@ def read_plots(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: plots parameters. """ header = r"^\s*\$plots" row = r"\s*([a-zA-Z\_]+)\s+(\S+)" footer = r"^\s*\$end" - plots_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + plots_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if plots_table == []: - print("No valid plots inputs found. Note that there should be no '=' characters in plots input lines.") + print( + "No valid plots inputs found. Note that there should be no '=' characters in plots input lines." + ) return {} return dict(plots_table[0]) @@ -1089,13 +997,16 @@ def read_nbo(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: nbo parameters. """ header = r"^\s*\$nbo" row = r"\s*([a-zA-Z\_\d]+)\s*=?\s*(\S+)" footer = r"^\s*\$end" - nbo_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + nbo_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if nbo_table == []: print("No valid nbo inputs found.") return {} @@ -1109,13 +1020,16 @@ def read_geom_opt(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: geom_opt parameters. """ header = r"^\s*\$geom_opt" row = r"\s*([a-zA-Z\_]+)\s*=?\s*(\S+)" footer = r"^\s*\$end" - geom_opt_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + geom_opt_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if geom_opt_table == []: print("No valid geom_opt inputs found.") return {} @@ -1129,7 +1043,8 @@ def read_cdft(string: str) -> list[list[dict]]: Args: string (str): String - Returns: + Returns + ------- list[list[dict]]: cdft parameters """ pattern_sec = { @@ -1187,7 +1102,8 @@ def read_almo(string: str) -> list[list[tuple[int, int]]]: Args: string (str): String - Returns: + Returns + ------- list[list[tuple[int, int]]]: ALMO coupling parameters """ pattern = { @@ -1223,7 +1139,9 @@ def read_svp(string: str) -> dict: header = r"^\s*\$svp" row = r"(\w.*)\n" footer = r"^\s*\$end" - svp_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + svp_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if svp_table == []: print("No valid svp inputs found.") return {} @@ -1241,13 +1159,16 @@ def read_pcm_nonels(string: str) -> dict: Args: string (str): String - Returns: + Returns + ------- dict[str, str]: PCM parameters """ header = r"^\s*\$pcm_nonels" row = r"\s*([a-zA-Z\_]+)\s+(.+)" footer = r"^\s*\$end" - pcm_nonels_table = read_table_pattern(string, header_pattern=header, row_pattern=row, footer_pattern=footer) + pcm_nonels_table = read_table_pattern( + string, header_pattern=header, row_pattern=row, footer_pattern=footer + ) if not pcm_nonels_table: print( "No valid $pcm_nonels inputs found. Note that there should be no '=' " @@ -1255,4 +1176,4 @@ def read_pcm_nonels(string: str) -> dict: ) return {} - return dict(pcm_nonels_table[0]) \ No newline at end of file + return dict(pcm_nonels_table[0]) diff --git a/src/atomate2/jdftx/io/jdftx.out b/src/atomate2/jdftx/io/jdftx.out index d6784a5436..e71b76f1ef 100644 --- a/src/atomate2/jdftx/io/jdftx.out +++ b/src/atomate2/jdftx/io/jdftx.out @@ -76,17 +76,17 @@ density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ OrthoOrbital Pt 16 d dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name jdft.$VAR elec-cutoff 30 elec-eigen-algo Davidson @@ -179,14 +179,14 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 +kpoint-folding 6 6 1 kpoint-reduce-inversion no latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 10.457499819964989 5.228749909982495 0.000000000000000 \ 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 + 0.000000000000001 0.000000000000001 44.023042120134328 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -221,7 +221,7 @@ Found 48 space-group symmetries with basis Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 10.4575 5.22875 0 ] [ 0 9.05646 0 ] [ 0 0 44.023 ] @@ -260,7 +260,7 @@ Initialized 1 species with 16 total atoms. Folded 1 k-points by 6x6x1 to 36 k-points. ---------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. +Reduced to 7 k-points under symmetry. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 288.000000 nBands: 174 nStates: 7 @@ -280,7 +280,7 @@ Supercell lattice vectors: ---------- Setting up coulomb interaction ---------- Setting up double-sized grid for truncated Coulomb potentials: -R = +R = [ 10.4575 5.22875 0 ] [ 0 9.05646 0 ] [ 0 0 88.0461 ] @@ -643,7 +643,7 @@ force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 Dumping 'jdft.fillings' ... done Dumping 'jdft.wfns' ... done Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... +Dumping 'jdft.eigStats' ... eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) mu : -0.209509 @@ -665,7 +665,7 @@ Dumping 'jdft.n' ... done Dumping 'jdft.tau' ... done Dumping 'jdft.eigenvals' ... done Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... +Dumping 'jdft.eigStats' ... eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) mu : -0.209509 @@ -708,4 +708,4 @@ MEMUSAGE: misc 0.046739 GB MEMUSAGE: RealKernel 0.002455 GB MEMUSAGE: ScalarField 0.048666 GB MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB \ No newline at end of file +MEMUSAGE: Total 2.761955 GB diff --git a/src/atomate2/jdftx/jobs/jobs.py b/src/atomate2/jdftx/jobs/jobs.py index 50402b1540..a31d074671 100644 --- a/src/atomate2/jdftx/jobs/jobs.py +++ b/src/atomate2/jdftx/jobs/jobs.py @@ -18,7 +18,7 @@ class JDFTxJob(Job): # job = JDFTxJob() # job.run() # assumes input files already written to directory - # Used Cp2kJob developed by Nick Winner as a template. + # Used Cp2kJob developed by Nick Winner as a template (custodian). def __init__( self, @@ -65,22 +65,9 @@ def run(self, directory="./"): open(os.path.join(directory, self.output_file), "w") as f_std, open(os.path.join(directory, self.stderr_file), "w", buffering=1) as f_err, ): - result = subprocess.run([cmd], cwd=directory, stdout=f_std, stderr=f_err, shell=True) - - # Review the return code - if result.returncode == 0: - logger.info(f"Command executed successfully with return code {result.returncode}.") - else: - logger.error(f"Command failed with return code {result.returncode}.") - # Optionally, you can log or print additional information here - with open(os.path.join(directory, self.stderr_file), 'r') as f_err: - error_output = f_err.read() - logger.error(f"Standard Error Output:\n{error_output}") - - return result # use line buffering for stderr - # return subprocess.run([cmd], cwd=directory, stdout=f_std, stderr=f_err, shell=True) + return subprocess.run([cmd], cwd=directory, stdout=f_std, stderr=f_err, shell=True) def postprocess(self, directory="./") -> None: diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 81634d6eaf..10c0e0072c 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -5,28 +5,28 @@ van-der-waals: D3 ### Electronic Parameters ### elec-cutoff: - Ecut: 20 + Ecut: 20 EcutRho: 100 electronic-minimize: - nIterations: 100 + nIterations: 100 energyDiffThreshold: 1.0e-07 -elec-smearing: - smearingType: Fermi +elec-smearing: + smearingType: Fermi smearingWidth: 0.001 elec-initial-magnetization: - M: 0 + M: 0 constrain: False spintype: z-spin core-overlap-check: none converge-empty-states: True -band-projection-params: +band-projection-params: ortho: True norm: False ### Lattice / Unit Cell ### latt-move-scale: - s0: 0 - s1: 0 + s0: 0 + s1: 0 s2: 0 lattice-minimize: nIterations: 00 @@ -49,24 +49,23 @@ symmetries: none ion-species: GBRV_v1.5/$ID_pbe_v1.uspp ### Output Files ### -dump-name: $VAR -dump: +dump: - freq: End var: Dtot - freq: End - var: BoundCharge + var: BoundCharge - freq: End - var: State + var: State - freq: End - var: Forces + var: Forces - freq: End - var: Ecomponents + var: Ecomponents - freq: End - var: VfluidTot + var: VfluidTot - freq: End - var: ElecDensity + var: ElecDensity - freq: End - var: KEdensity + var: KEdensity - freq: End var: EigStats - freq: End @@ -74,4 +73,4 @@ dump: - freq: End var: bandProjections - freq: End - var: DOS \ No newline at end of file + var: DOS diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 7b35dbec3d..02c76a4d70 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -2,36 +2,21 @@ from __future__ import annotations -import glob import os -import warnings -from copy import deepcopy from dataclasses import dataclass, field from importlib.resources import files as get_mod_path -from itertools import groupby from pathlib import Path from typing import TYPE_CHECKING, Any -from monty.io import zopen from monty.serialization import loadfn -from pymatgen.electronic_structure.core import Magmom from pymatgen.io.core import InputGenerator, InputSet -from pymatgen.io.vasp import Incar, Kpoints, Outcar, Poscar, Potcar, Vasprun -from pymatgen.io.vasp.sets.base import ( - BadInputSetWarning, - get_valid_magmom_struct, - get_vasprun_outcar, -) -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure #TODO update this to the pymatgen module -from pymatgen.symmetry.analyzer import SpacegroupAnalyzer -from pymatgen.symmetry.bandstructure import HighSymmKpath -from atomate2 import SETTINGS -from atomate2.jdftx.io.inputs import JdftxInput +from atomate2.jdftx.io.JDFTXInfile import ( # TODO update this to the pymatgen module + JDFTXInfile, + JDFTXStructure, +) if TYPE_CHECKING: - from collections.abc import Sequence - from pymatgen.core import Structure _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") @@ -47,11 +32,7 @@ class JdftxInputSet(InputSet): A JdftxInput object """ - def __init__( - self, - jdftxinput: JDFTXInfile, - jdftxstructure: JDFTXStructure - ) -> None: + def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> None: self.jdftxstructure = jdftxstructure self.jdftxinput = jdftxinput @@ -84,7 +65,7 @@ def write_input( @staticmethod def from_directory( - directory: str | Path, + directory: str | Path, ) -> JdftxInputSet: """Load a set of JDFTx inputs from a directory. @@ -97,18 +78,16 @@ def from_directory( Object class must have a static/class method from_file. """ directory = Path(directory) - jdftxinput = JDFTXInfile.from_file(directory/"input.in") #jdftxinputs is a JDFTXInfile object + jdftxinput = JDFTXInfile.from_file( + directory / "input.in" + ) # jdftxinputs is a JDFTXInfile object jdftxstructure = jdftxinput.to_JDFTXStructure() return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftxstructure) - @dataclass class JdftxInputGenerator(InputGenerator): - """ - A class to generate JDFTx input sets. - - """ + """A class to generate JDFTx input sets.""" # copy _BASE_JDFTX_SET to ensure each class instance has its own copy # otherwise in-place changes can affect other instances @@ -121,7 +100,9 @@ def __post_init__(self) -> None: self.settings.update(self.user_settings) self._apply_settings(self.settings) - def _apply_settings(self, settings: dict[str, Any]): #added this in case we want settings to be individual attributes + def _apply_settings( + self, settings: dict[str, Any] + ) -> None: # settings as attributes for key, value in settings.items(): setattr(self, key, value) @@ -145,7 +126,4 @@ def get_input_set( jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) - return JdftxInputSet( - jdftxinput=jdftxinput, jdftxstructure=jdftx_structure - ) - + return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 4e16d3ac3d..c88d1e71fb 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -1,24 +1,21 @@ from __future__ import annotations import logging -from copy import deepcopy from dataclasses import dataclass, field -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING -import numpy as np -from pymatgen.core.periodic_table import Element - -from atomate2.jdftx.sets.base import JdftxInputGenerator +from atomate2.jdftx.sets.base import _BASE_JDFTX_SET, JdftxInputGenerator if TYPE_CHECKING: - from emmet.core.math import Vector3D from pymatgen.core import Structure from pymatgen.io.vasp import Outcar, Vasprun logger = logging.getLogger(__name__) + @dataclass +class RelaxSetGenerator(JdftxInputGenerator): class RelaxSetGenerator(JdftxInputGenerator): """Class to generate VASP relaxation input sets.""" @@ -50,4 +47,19 @@ def get_incar_updates( dict A dictionary of updates to apply. """ - return {"NSW": 99, "LCHARG": False, "ISIF": 3, "IBRION": 2} \ No newline at end of file + return {"NSW": 99, "LCHARG": False, "ISIF": 3, "IBRION": 2} + + +@dataclass +class BEASTSetGenerator(JdftxInputGenerator): + default_settings: dict = field( + default_factory=lambda: { + **_BASE_JDFTX_SET, + "elec-initial-magnetization": {"M": 5, "constrain": False}, + "fluid": {"type": "LinearPCM"}, + "pcm-variant": "CANDLE", + "fluid-solvent": {"name": "H2O"}, + "fluid-cation": {"name": "Na+", "concentration": 0.5}, + "fluid-anion": {"name": "F-", "concentration": 0.5}, + } + ) diff --git a/src/atomate2/jdftx/sets/inputs.in b/src/atomate2/jdftx/sets/inputs.in index 536ed5941a..8973423ea9 100644 --- a/src/atomate2/jdftx/sets/inputs.in +++ b/src/atomate2/jdftx/sets/inputs.in @@ -1,2 +1 @@ -coords-type Cartesian - +coords-type Cartesian diff --git a/src/atomate2/jdftx/sets/set_load_testing.py b/src/atomate2/jdftx/sets/set_load_testing.py index 2498c53477..2be78d04c3 100644 --- a/src/atomate2/jdftx/sets/set_load_testing.py +++ b/src/atomate2/jdftx/sets/set_load_testing.py @@ -1,8 +1,8 @@ -from atomate2.jdftx.sets.base import JdftxInputSet, JdftxInputGenerator -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile -import os import pathlib +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from atomate2.jdftx.sets.base import JdftxInputGenerator + p = pathlib.Path(__file__) filepath = p.parents[1] / pathlib.Path("io/CO.in") # jin = JDFTXInfile.from_file(filepath) @@ -14,25 +14,25 @@ # jin.write_file(p.parents[0] / pathlib.Path("inputs.in")) in_dict = { - 'elec-ex-corr': 'gga', - 'van-der-waals': 'D3', - 'elec-cutoff': {'Ecut': 20, 'EcutRho': 100}, - 'electronic-minimize': {'nIterations': 100, 'energyDiffThreshold': 1e-07}, - 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, - # 'elec-initial-magnetization': {'M': 0, 'constraint': False}, - 'spintype': 'z-spin', - 'core-overlap-check': 'none', - 'converge-empty-states': True, # changed from 'yes' - 'band-projection-params': {'ortho': True, 'norm': False}, - 'latt-move-scale': {'s0': 0, 's1': 0, 's2': 0}, - 'lattice-minimize': {'nIterations': 0}, - 'symmetries': 'none', - 'ion-species': 'GBRV_v1.5/$ID_pbe_v1.uspp', - 'dump': [{"freq": "End", "var": "Dtot"}, {"freq": "End", "var": "State"}], + "elec-ex-corr": "gga", + "van-der-waals": "D3", + "elec-cutoff": {"Ecut": 20, "EcutRho": 100}, + "electronic-minimize": {"nIterations": 100, "energyDiffThreshold": 1e-07}, + "elec-smearing": {"smearingType": "Fermi", "smearingWidth": 0.001}, + # 'elec-initial-magnetization': {'M': 0, 'constraint': False}, + "spintype": "z-spin", + "core-overlap-check": "none", + "converge-empty-states": True, # changed from 'yes' + "band-projection-params": {"ortho": True, "norm": False}, + "latt-move-scale": {"s0": 0, "s1": 0, "s2": 0}, + "lattice-minimize": {"nIterations": 0}, + "symmetries": "none", + "ion-species": "GBRV_v1.5/$ID_pbe_v1.uspp", + "dump": [{"freq": "End", "var": "Dtot"}, {"freq": "End", "var": "State"}], } # jin = JDFTXInfile.from_dict(in_dict) # print(jin) generator = JdftxInputGenerator() jset = generator.get_input_set() -print(jset.jdftxinput) \ No newline at end of file +print(jset.jdftxinput) From 472885b7c7b1432b456185e58681c77f66138d0d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 16:38:32 -0600 Subject: [PATCH 022/203] This was working, and now its not. I'm not sure how it was finding this line that doesn't exist before --- src/atomate2/jdftx/io/JDFTXOutfile.py | 54 ++++++++++++++++++++------- 1 file changed, 40 insertions(+), 14 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 7021dd2cf7..520946b2c7 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -212,7 +212,7 @@ def _get_broadeningvars(cls, text:str) -> tuple[str, float]: text: output of read_file for out file ''' line = find_key('elec-smearing ', text) - if line != len(text): + if not line is None: broadening_type = text[line].split()[1] broadening = float(text[line].split()[2]) * Ha_to_eV else: @@ -233,7 +233,7 @@ def _get_truncationvars(cls, text:str) -> tuple[str, float]: line = find_key('coulomb-interaction', text) truncation_type = None truncation_radius = None - if line != len(text): + if not line is None: truncation_type = text[line].split()[1] truncation_type = maptypes[truncation_type] direc = None @@ -274,6 +274,35 @@ def _get_fftgrid(cls, text:str) -> list[int]: fftgrid = [int(x) for x in text[line].split()[6:9]] return fftgrid + @classmethod + def _get_kgrid(cls, text:str) -> list[int]: + ''' + Get the kpoint grid from the out file text + + Args: + text: output of read_file for out file + ''' + line = find_key('kpoint-folding ', text) + kgrid = [int(x) for x in text[line].split()[1:4]] + return kgrid + + @classmethod + def _get_eigstats_varsdict(cls, text:str, prefix:str | None) -> dict[str, float]: + varsdict = {} + _prefix = "" + if not prefix is None: + _prefix = f"{prefix}." + line = find_key(f'Dumping \'{_prefix}eigStats\' ...', text) + if line is None: + raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') + varsdict["Emin"] = float(text[line+1].split()[1]) * Ha_to_eV + varsdict["HOMO"] = float(text[line+2].split()[1]) * Ha_to_eV + varsdict["EFermi"] = float(text[line+3].split()[2]) * Ha_to_eV + varsdict["LUMO"] = float(text[line+4].split()[1]) * Ha_to_eV + varsdict["Emax"] = float(text[line+5].split()[1]) * Ha_to_eV + varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV + return varsdict + @classmethod def from_file(cls, file_name: str): ''' @@ -296,14 +325,13 @@ def from_file(cls, file_name: str): instance.broadening_type = broadening_type instance.broadening = broadening - line = find_key('kpoint-folding ', text) - instance.kgrid = [int(x) for x in text[line].split()[1:4]] + instance.kgrid = cls._get_kgrid(text) truncation_type, truncation_radius = cls._get_truncationvars(text) instance.truncation_type = truncation_type instance.truncation_radius = truncation_radius - instance.pwcut = cls.truncation_type(text) + instance.pwcut = cls._get_elec_cutoff(text) instance.fftgrid = cls._get_fftgrid(text) @@ -315,15 +343,13 @@ def from_file(cls, file_name: str): # if text[line].split()[1] != 'no': # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - line = find_key('Dumping \'eigStats\' ...', text) - if line == len(text): - raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') - instance.Emin = float(text[line+1].split()[1]) * Ha_to_eV - instance.HOMO = float(text[line+2].split()[1]) * Ha_to_eV - instance.EFermi = float(text[line+3].split()[2]) * Ha_to_eV - instance.LUMO = float(text[line+4].split()[1]) * Ha_to_eV - instance.Emax = float(text[line+5].split()[1]) * Ha_to_eV - instance.Egap = float(text[line+6].split()[2]) * Ha_to_eV + eigstats = cls._get_eigstats_varsdict(text, instance.prefix) + instance.Emin = eigstats["Emin"] + instance.HOMO = eigstats["HOMO"] + instance.EFermi = eigstats["EFermi"] + instance.LUMO = eigstats["LUMO"] + instance.Emax = eigstats["Emax"] + instance.Egap = eigstats["Egap"] if instance.broadening_type is not None: instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.HOMO, instance.EFermi) instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.LUMO, instance.EFermi) From cc060bc5a3af71b1c6920df785c33b6934a3fa10 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 16:46:50 -0600 Subject: [PATCH 023/203] Prefix is able to be None if not set in JDFTx --- src/atomate2/jdftx/io/JDFTXOutfile.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 520946b2c7..c150de803d 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -179,9 +179,11 @@ def _get_prefix(cls, text: str) -> str: Args: text: output of read_file for out file ''' + prefix = None line = find_key('dump-name', text) dumpname = text[line].split()[1] - prefix = dumpname.split('.')[0] + if "." in dumpname: + prefix = dumpname.split('.')[0] return prefix @classmethod From 9a36ea5c7ac7335568b0a6edee445a208ec59769 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 17:08:49 -0600 Subject: [PATCH 024/203] Class method for getting the pp type - it assumes either "GBRV" or "SG15" appears in the file path of the pseudo file. If both appear, it chooses whichever appears later in the path. If neither, raises value error --- src/atomate2/jdftx/io/JDFTXOutfile.py | 51 +++++++++++++++++++++++++++ 1 file changed, 51 insertions(+) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index c150de803d..6965b27960 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -171,6 +171,21 @@ class JDFTXOutfile(ClassPrintFormatter): trajectory_ecomponents: list[dict] = None is_converged: bool = None #TODO implement this + @classmethod + def _get_start_lines(cls, text:str, start_key="*************** JDFTx"): + ''' + Get the line numbers corresponding to the beginning of seperate JDFTx calculations + (in case of multiple calculations appending the same out file) + + Args: + text: output of read_file for out file + ''' + start_lines = [] + for i, line in enumerate(text): + if start_key in line: + start_lines.append(i) + return start_lines + @classmethod def _get_prefix(cls, text: str) -> str: ''' @@ -304,6 +319,42 @@ def _get_eigstats_varsdict(cls, text:str, prefix:str | None) -> dict[str, float] varsdict["Emax"] = float(text[line+5].split()[1]) * Ha_to_eV varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV return varsdict + + @classmethod + def _get_pp_type(cls, text:str): + ''' + ''' + skey = "Reading pseudopotential file" + line = find_key(skey) + ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'") + pptype = None + readable = ["GBRV", "SG15"] + for _pptype in readable: + if _pptype in ppfile_example: + if not pptype is None: + if ppfile_example.index(pptype) < ppfile_example.index(_pptype): + pptype = _pptype + else: + pass + else: + pptype = _pptype + if pptype is None: + raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") + return pptype + + @classmethod + def _get_pseudopotvars(cls, text:str): + startline = find_key('---------- Setting up pseudopotentials ----------', text) + endline = find_first_range_key('Initialized ', text, startline = startline)[0] + lines = find_all_key('valence electrons', text) + try: + atom_total_elec = [int(float(text[x].split()[0])) for x in lines] + pp_type = 'SG15' + except: + pp_type = 'GBRV' + raise ValueError('SG15 valence electron reading failed, make sure right pseudopotentials were used!') + total_elec_dict = dict(zip(instance.atom_types, atom_total_elec)) + instance.pp_type = pp_type @classmethod def from_file(cls, file_name: str): From f30d210368a4e42ddcb55e5aed4221b28f668bf2 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 17:34:26 -0600 Subject: [PATCH 025/203] Baby steps into getting class functions to set instance variables --- src/atomate2/jdftx/io/JDFTXOutfile.py | 74 ++++++++++++--------------- 1 file changed, 33 insertions(+), 41 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 6965b27960..c0ca306f9e 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -171,8 +171,7 @@ class JDFTXOutfile(ClassPrintFormatter): trajectory_ecomponents: list[dict] = None is_converged: bool = None #TODO implement this - @classmethod - def _get_start_lines(cls, text:str, start_key="*************** JDFTx"): + def _get_start_lines(text:str, start_key="*************** JDFTx"): ''' Get the line numbers corresponding to the beginning of seperate JDFTx calculations (in case of multiple calculations appending the same out file) @@ -186,8 +185,7 @@ def _get_start_lines(cls, text:str, start_key="*************** JDFTx"): start_lines.append(i) return start_lines - @classmethod - def _get_prefix(cls, text: str) -> str: + def _get_prefix(text: str) -> str: ''' Get output prefix from the out file @@ -201,8 +199,7 @@ def _get_prefix(cls, text: str) -> str: prefix = dumpname.split('.')[0] return prefix - @classmethod - def _set_spinvars(cls, text: str) -> tuple[str, int]: + def _get_spinvars(text: str) -> tuple[str, int]: ''' Set spintype and Nspin from out file text for instance @@ -220,8 +217,7 @@ def _set_spinvars(cls, text: str) -> tuple[str, int]: raise NotImplementedError('have not considered this spin yet') return spintype, Nspin - @classmethod - def _get_broadeningvars(cls, text:str) -> tuple[str, float]: + def _get_broadeningvars(text:str) -> tuple[str, float]: ''' Get broadening type and value from out file text @@ -237,8 +233,7 @@ def _get_broadeningvars(cls, text:str) -> tuple[str, float]: broadening = 0 return broadening_type, broadening - @classmethod - def _get_truncationvars(cls, text:str) -> tuple[str, float]: + def _get_truncationvars(text:str) -> tuple[str, float]: ''' Get truncation type and value from out file text @@ -267,8 +262,7 @@ def _get_truncationvars(cls, text:str) -> tuple[str, float]: truncation_radius = float(text[line].split()[5]) / ang_to_bohr return truncation_type, truncation_radius - @classmethod - def _get_elec_cutoff(cls, text:str) -> float: + def _get_elec_cutoff(text:str) -> float: ''' Get the electron cutoff from the out file text @@ -279,8 +273,7 @@ def _get_elec_cutoff(cls, text:str) -> float: pwcut = float(text[line].split()[1]) * Ha_to_eV return pwcut - @classmethod - def _get_fftgrid(cls, text:str) -> list[int]: + def _get_fftgrid(text:str) -> list[int]: ''' Get the FFT grid from the out file text @@ -291,8 +284,7 @@ def _get_fftgrid(cls, text:str) -> list[int]: fftgrid = [int(x) for x in text[line].split()[6:9]] return fftgrid - @classmethod - def _get_kgrid(cls, text:str) -> list[int]: + def _get_kgrid(text:str) -> list[int]: ''' Get the kpoint grid from the out file text @@ -320,12 +312,21 @@ def _get_eigstats_varsdict(cls, text:str, prefix:str | None) -> dict[str, float] varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV return varsdict - @classmethod - def _get_pp_type(cls, text:str): + def _set_eigvars(self, text:str): + eigstats = self._get_eigstats_varsdict(text, self.prefix) + self.Emin = eigstats["Emin"] + self.HOMO = eigstats["HOMO"] + self.EFermi = eigstats["EFermi"] + self.LUMO = eigstats["LUMO"] + self.Emax = eigstats["Emax"] + self.Egap = eigstats["Egap"] + + + def _get_pp_type(self, text:str): ''' ''' skey = "Reading pseudopotential file" - line = find_key(skey) + line = find_key(skey, text) ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'") pptype = None readable = ["GBRV", "SG15"] @@ -342,19 +343,8 @@ def _get_pp_type(cls, text:str): raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") return pptype - @classmethod - def _get_pseudopotvars(cls, text:str): - startline = find_key('---------- Setting up pseudopotentials ----------', text) - endline = find_first_range_key('Initialized ', text, startline = startline)[0] - lines = find_all_key('valence electrons', text) - try: - atom_total_elec = [int(float(text[x].split()[0])) for x in lines] - pp_type = 'SG15' - except: - pp_type = 'GBRV' - raise ValueError('SG15 valence electron reading failed, make sure right pseudopotentials were used!') - total_elec_dict = dict(zip(instance.atom_types, atom_total_elec)) - instance.pp_type = pp_type + + @classmethod def from_file(cls, file_name: str): @@ -370,7 +360,7 @@ def from_file(cls, file_name: str): instance.prefix = cls._get_prefix(text) - spintype, Nspin = cls._set_spinvars(text) + spintype, Nspin = cls._get_spinvars(text) instance.spintype = spintype instance.Nspin = Nspin @@ -396,13 +386,15 @@ def from_file(cls, file_name: str): # if text[line].split()[1] != 'no': # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - eigstats = cls._get_eigstats_varsdict(text, instance.prefix) - instance.Emin = eigstats["Emin"] - instance.HOMO = eigstats["HOMO"] - instance.EFermi = eigstats["EFermi"] - instance.LUMO = eigstats["LUMO"] - instance.Emax = eigstats["Emax"] - instance.Egap = eigstats["Egap"] + # eigstats = cls._get_eigstats_varsdict(text, instance.prefix) + # instance.Emin = eigstats["Emin"] + # instance.HOMO = eigstats["HOMO"] + # instance.EFermi = eigstats["EFermi"] + # instance.LUMO = eigstats["LUMO"] + # instance.Emax = eigstats["Emax"] + # instance.Egap = eigstats["Egap"] + instance._set_eigvars(text) + print(f"Egap: {instance.Egap}") if instance.broadening_type is not None: instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.HOMO, instance.EFermi) instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.LUMO, instance.EFermi) @@ -454,7 +446,7 @@ def from_file(cls, file_name: str): pp_type = 'GBRV' raise ValueError('SG15 valence electron reading failed, make sure right pseudopotentials were used!') total_elec_dict = dict(zip(instance.atom_types, atom_total_elec)) - instance.pp_type = pp_type + instance.pp_type = instance._get_pp_type(text) element_total_electrons = np.array([total_elec_dict[x] for x in instance.atom_elements]) element_valence_electrons = np.array([atom_valence_electrons[x] for x in instance.atom_elements]) From f5b1c155747fa783ad27146dfc2673f45d3c3623 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 17:36:12 -0600 Subject: [PATCH 026/203] import fix --- src/atomate2/jdftx/io/example-read-out.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index b6933f6523..f2923fedd9 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -1,6 +1,6 @@ #!/usr/bin/env python3 -from JDFTXOutfile import JDFTXOutfile +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile from pathlib import Path path = Path(__file__) From ed0c930b5033204b686a820d277cf945e7c8ea5f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 20:58:21 -0600 Subject: [PATCH 027/203] Moved code collecting data from lines read from pseudopotential into self._set_pseudo_vars, which will eventually be able to fill the same fields for GBRV pseudopotentials --- src/atomate2/jdftx/io/JDFTXOutfile.py | 61 +++++++++++++++++---------- tests/jdftx/io/test_JDFTXOutfile.py | 2 +- 2 files changed, 39 insertions(+), 24 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index c0ca306f9e..a6983097a3 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -343,6 +343,43 @@ def _get_pp_type(self, text:str): raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") return pptype + def _set_pseudo_vars(self, text:str) -> None: + ''' + ''' + self.pp_type = self._get_pp_type(text) + if self.pp_type == "SG15": + self._set_pseudo_vars_SG15(text) + elif self.pp_type == "GBRV": + self._set_pseudo_vars_GBRV(text) + + def _set_pseudo_vars_SG15(self, text:str) -> None: + ''' + ''' + startline = find_key('---------- Setting up pseudopotentials ----------', text) + endline = find_first_range_key('Initialized ', text, startline = startline)[0] + lines = find_all_key('valence electrons', text) + lines = [x for x in lines if x < endline and x > startline] + atom_total_elec = [int(float(text[x].split()[0])) for x in lines] + total_elec_dict = dict(zip(self.atom_types, atom_total_elec)) + element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements]) + element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements]) + element_semicore_electrons = element_total_electrons - element_valence_electrons + self.total_electrons_uncharged = np.sum(element_total_electrons) + self.valence_electrons_uncharged = np.sum(element_valence_electrons) + self.semicore_electrons_uncharged = np.sum(element_semicore_electrons) + self.semicore_electrons = self.semicore_electrons_uncharged + self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged + + + def _set_pseudo_vars_GBRV(self, text:str) -> None: + ''' TODO: implement this method + ''' + self.total_electrons_uncharged = None + self.valence_electrons_uncharged = None + self.semicore_electrons_uncharged = None + self.semicore_electrons = None + self.valence_electrons = None + @@ -435,29 +472,7 @@ def from_file(cls, file_name: str): coords = np.array([text[i].split()[2:5] for i in range(line, line + instance.Nat)], dtype = float) instance.atom_coords_final = coords instance.atom_coords = instance.atom_coords_final.copy() - - startline = find_key('---------- Setting up pseudopotentials ----------', text) - endline = find_first_range_key('Initialized ', text, startline = startline)[0] - lines = find_all_key('valence electrons', text) - try: - atom_total_elec = [int(float(text[x].split()[0])) for x in lines] - pp_type = 'SG15' - except: - pp_type = 'GBRV' - raise ValueError('SG15 valence electron reading failed, make sure right pseudopotentials were used!') - total_elec_dict = dict(zip(instance.atom_types, atom_total_elec)) - instance.pp_type = instance._get_pp_type(text) - - element_total_electrons = np.array([total_elec_dict[x] for x in instance.atom_elements]) - element_valence_electrons = np.array([atom_valence_electrons[x] for x in instance.atom_elements]) - element_semicore_electrons = element_total_electrons - element_valence_electrons - - instance.total_electrons_uncharged = np.sum(element_total_electrons) - instance.valence_electrons_uncharged = np.sum(element_valence_electrons) - instance.semicore_electrons_uncharged = np.sum(element_semicore_electrons) - - instance.semicore_electrons = instance.semicore_electrons_uncharged - instance.valence_electrons = instance.total_electrons - instance.semicore_electrons #accounts for if system is charged + instance._set_pseudo_vars(text) lines = find_all_key('R =', text) line = lines[0] diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index e0f0fdcce9..d34f4129e7 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -91,4 +91,4 @@ def test_JDFTXOutfile_fromfile( assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) -# test_JDFTXOutfile() +test_JDFTXOutfile_fromfile(ex_files_dir / Path("example_sp.out"), example_sp_known) From 60ac63e98dc6c18b76e610867e16d8d480b59d77 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 21:18:00 -0600 Subject: [PATCH 028/203] copy pasting here for now, will eeventually move important functions over for trajectory builder --- src/atomate2/jdftx/io/out_to_log.py | 465 ++++++++++++++++++++++++++++ 1 file changed, 465 insertions(+) create mode 100644 src/atomate2/jdftx/io/out_to_log.py diff --git a/src/atomate2/jdftx/io/out_to_log.py b/src/atomate2/jdftx/io/out_to_log.py new file mode 100644 index 0000000000..d3f841582a --- /dev/null +++ b/src/atomate2/jdftx/io/out_to_log.py @@ -0,0 +1,465 @@ +""" +Use me on a JDFTx out file running an ionic/lattice minimization +(pairs well with monitoring a lattice optimization ran through https://github.com/benrich37/perlStuff/blob/master/opt.py) +""" + + +import sys +#file = sys.argv[1] +import numpy as np +from ase.units import Bohr +from ase import Atoms, Atom + +logx_init_str = "\n Entering Link 1 \n \n" + + +def opt_spacer(i, nSteps): + dump_str = "\n GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad\n" + dump_str += f"\n Step number {i+1}\n" + if i == nSteps: + dump_str += " Optimization completed.\n" + dump_str += " -- Stationary point found.\n" + dump_str += "\n GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad\n" + return dump_str + +def scf_str(atoms, e_conv=(1/27.211397)): + got_it = False + try: + E = atoms.get_potential_energy() + got_it = True + except: + pass + try: + E = atoms.E + got_it = True + except: + pass + if not got_it: + E = 0 + return f"\n SCF Done: E = {0*e_conv}\n\n" + +def log_input_orientation(atoms, do_cell=False): + dump_str = " Input orientation: \n" + dump_str += " ---------------------------------------------------------------------\n" + dump_str += " Center Atomic Atomic Coordinates (Angstroms)\n" + dump_str += " Number Number Type X Y Z\n" + dump_str += " ---------------------------------------------------------------------\n" + at_ns = atoms.get_atomic_numbers() + at_posns = atoms.positions + nAtoms = len(at_ns) + for i in range(nAtoms): + dump_str += f" {i+1} {at_ns[i]} 0 " + for j in range(3): + dump_str += f"{at_posns[i][j]} " + dump_str += "\n" + if do_cell: + cell = atoms.cell + for i in range(3): + dump_str += f"{i + nAtoms + 1} -2 0 " + for j in range(3): + dump_str += f"{cell[i][j]} " + dump_str += "\n" + dump_str += " ---------------------------------------------------------------------\n" + return dump_str + +def get_charges(atoms): + es = [] + charges = None + try: + charges = atoms.get_charges() + except Exception as e: + es.append(e) + pass + if charges is None: + try: + charges = atoms.charges + except Exception as e: + es.append(e) + pass + if charges is None: + try: + charges = atoms.arrays["initial_charges"] + except Exception as e: + es.append(e) + print(es) + assert False + return charges + +def log_charges(atoms): + try: + charges = get_charges(atoms) + nAtoms = len(atoms.positions) + symbols = atoms.get_chemical_symbols() + except: + return " " + dump_str = " **********************************************************************\n\n" + dump_str += " Population analysis using the SCF Density.\n\n" + dump_str = " **********************************************************************\n\n Mulliken charges:\n 1\n" + for i in range(nAtoms): + dump_str += f"{int(i+1)} {symbols[i]} {charges[i]} \n" + dump_str += f" Sum of Mulliken charges = {np.sum(charges)}\n" + return dump_str + +def get_do_cell(pbc): + return np.sum(pbc) > 0 + + +def get_start_line(outfname): + start = 0 + for i, line in enumerate(open(outfname)): + if "JDFTx 1." in line: + start = i + return start + + +def get_atoms_from_outfile_data(names, posns, R, charges=None, E=0, momenta=None): + atoms = Atoms() + posns *= Bohr + R = R.T*Bohr + atoms.cell = R + if charges is None: + charges = np.zeros(len(names)) + if momenta is None: + momenta = np.zeros([len(names), 3]) + for i in range(len(names)): + atoms.append(Atom(names[i], posns[i], charge=charges[i], momentum=momenta[i])) + atoms.E = E + return atoms + + +def get_atoms_list_from_out_reset_vars(nAtoms=100, _def=100): + R = np.zeros([3, 3]) + posns = [] + names = [] + chargeDir = {} + active_lattice = False + lat_row = 0 + active_posns = False + log_vars = False + coords = None + new_posn = False + active_lowdin = False + idxMap = {} + j = 0 + E = 0 + if nAtoms is None: + nAtoms = _def + charges = np.zeros(nAtoms, dtype=float) + forces = [] + active_forces = False + coords_forces = None + return R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ + new_posn, log_vars, E, charges, forces, active_forces, coords_forces + + +def get_initial_lattice(outfile, start): + start_key = "lattice \\" + active = False + R = np.zeros([3, 3]) + lat_row = 0 + for i, line in enumerate(open(outfile)): + if i > start: + if active: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in line.split()[0:3]] + lat_row += 1 + else: + active = False + lat_row = 0 + elif start_key in line: + active = True + return R + +def get_input_coord_vars_from_outfile(outfname): + start_line = get_start_line(outfname) + names = [] + posns = [] + R = np.zeros([3,3]) + lat_row = 0 + active_lattice = False + with open(outfname) as f: + for i, line in enumerate(f): + if i > start_line: + tokens = line.split() + if len(tokens) > 0: + if tokens[0] == "ion": + names.append(tokens[1]) + posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + elif tokens[0] == "lattice": + active_lattice = True + elif active_lattice: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in tokens[:3]] + lat_row += 1 + else: + active_lattice = False + elif "Initializing the Grid" in line: + break + if not len(names) > 0: + raise ValueError("No ion names found") + if len(names) != len(posns): + raise ValueError("Unequal ion positions/names found") + if np.sum(R) == 0: + raise ValueError("No lattice matrix found") + return names, posns, R + +def get_start_lines(outfname, add_end=False): + start_lines = [] + end_line = 0 + for i, line in enumerate(open(outfname)): + if "JDFTx 1." in line: + start_lines.append(i) + end_line = i + if add_end: + start_lines.append(i) + return start_lines + + +def get_atoms_list_from_out_slice(outfile, i_start, i_end): + charge_key = "oxidation-state" + opts = [] + nAtoms = None + R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ + new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() + for i, line in enumerate(open(outfile)): + if i > i_start and i < i_end: + if new_posn: + if "Lowdin population analysis " in line: + active_lowdin = True + elif "R =" in line: + active_lattice = True + elif "# Forces in" in line: + active_forces = True + coords_forces = line.split()[3] + elif line.find('# Ionic positions in') >= 0: + coords = line.split()[4] + active_posns = True + elif active_lattice: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in line.split()[1:-1]] + lat_row += 1 + else: + active_lattice = False + lat_row = 0 + elif active_posns: + tokens = line.split() + if len(tokens) and tokens[0] == 'ion': + names.append(tokens[1]) + posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + if tokens[1] not in idxMap: + idxMap[tokens[1]] = [] + idxMap[tokens[1]].append(j) + j += 1 + else: + posns = np.array(posns) + active_posns = False + nAtoms = len(names) + if len(charges) < nAtoms: + charges = np.zeros(nAtoms) + ########## + elif active_forces: + tokens = line.split() + if len(tokens) and tokens[0] == 'force': + forces.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + else: + forces = np.array(forces) + active_forces = False + ########## + elif "Minimize: Iter:" in line: + if "F: " in line: + E = float(line[line.index("F: "):].split(' ')[1]) + elif "G: " in line: + E = float(line[line.index("G: "):].split(' ')[1]) + elif active_lowdin: + if charge_key in line: + look = line.rstrip('\n')[line.index(charge_key):].split(' ') + symbol = str(look[1]) + line_charges = [float(val) for val in look[2:]] + chargeDir[symbol] = line_charges + for atom in list(chargeDir.keys()): + for k, idx in enumerate(idxMap[atom]): + charges[idx] += chargeDir[atom][k] + elif "#" not in line: + active_lowdin = False + log_vars = True + elif log_vars: + if np.sum(R) == 0.0: + R = get_input_coord_vars_from_outfile(outfile)[2] + if coords != 'cartesian': + posns = np.dot(posns, R) + if len(forces) == 0: + forces = np.zeros([nAtoms, 3]) + if coords_forces.lower() != 'cartesian': + forces = np.dot(forces, R) + opts.append(get_atoms_from_outfile_data(names, posns, R, charges=charges, E=E, momenta=forces)) + R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ + new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars( + nAtoms=nAtoms) + elif "Computing DFT-D3 correction:" in line: + new_posn = True + return opts + +def get_atoms_list_from_out(outfile): + start_lines = get_start_lines(outfile, add_end=True) + atoms_list = [] + for i in range(len(start_lines) - 1): + atoms_list += get_atoms_list_from_out_slice(outfile, start_lines[i], start_lines[i+1]) + return atoms_list + + +# def get_atoms_list_from_out(outfile): +# start = get_start_line(outfile) +# charge_key = "oxidation-state" +# opts = [] +# nAtoms = None +# R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ +# new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() +# for i, line in enumerate(open(outfile)): +# if i > start: +# if new_posn: +# if "Lowdin population analysis " in line: +# active_lowdin = True +# elif "R =" in line: +# active_lattice = True +# elif "# Forces in" in line: +# active_forces = True +# coords_forces = line.split()[3] +# elif line.find('# Ionic positions in') >= 0: +# coords = line.split()[4] +# active_posns = True +# elif active_lattice: +# if lat_row < 3: +# R[lat_row, :] = [float(x) for x in line.split()[1:-1]] +# lat_row += 1 +# else: +# active_lattice = False +# lat_row = 0 +# elif active_posns: +# tokens = line.split() +# if len(tokens) and tokens[0] == 'ion': +# names.append(tokens[1]) +# posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) +# if tokens[1] not in idxMap: +# idxMap[tokens[1]] = [] +# idxMap[tokens[1]].append(j) +# j += 1 +# else: +# posns=np.array(posns) +# active_posns = False +# nAtoms = len(names) +# if len(charges) < nAtoms: +# charges=np.zeros(nAtoms) +# ########## +# elif active_forces: +# tokens = line.split() +# if len(tokens) and tokens[0] == 'force': +# forces.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) +# else: +# forces=np.array(forces) +# active_forces = False +# ########## +# elif "Minimize: Iter:" in line: +# if "F: " in line: +# E = float(line[line.index("F: "):].split(' ')[1]) +# elif "G: " in line: +# E = float(line[line.index("G: "):].split(' ')[1]) +# elif active_lowdin: +# if charge_key in line: +# look = line.rstrip('\n')[line.index(charge_key):].split(' ') +# symbol = str(look[1]) +# line_charges = [float(val) for val in look[2:]] +# chargeDir[symbol] = line_charges +# for atom in list(chargeDir.keys()): +# for k, idx in enumerate(idxMap[atom]): +# charges[idx] += chargeDir[atom][k] +# elif "#" not in line: +# active_lowdin = False +# log_vars = True +# elif log_vars: +# if np.sum(R) == 0.0: +# R = get_input_coord_vars_from_outfile(outfile)[2] +# if coords != 'cartesian': +# posns = np.dot(posns, R) +# if len(forces) == 0: +# forces = np.zeros([nAtoms, 3]) +# if coords_forces.lower() != 'cartesian': +# forces = np.dot(forces, R) +# opts.append(get_atoms_from_outfile_data(names, posns, R, charges=charges, E=E, momenta=forces)) +# R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ +# new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars(nAtoms=nAtoms) +# elif "Computing DFT-D3 correction:" in line: +# new_posn = True +# return opts + +def is_done(outfile): + start_line = get_start_line(outfile) + done = False + with open(outfile, "r") as f: + for i, line in enumerate(f): + if i > start_line: + if "Minimize: Iter:" in line: + done = False + elif "Minimize: Converged" in line: + done = True + return done + +logx_finish_str = " Normal termination of Gaussian 16" + +def log_forces(atoms): + dump_str = "" + # dump_str += " Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.\n" + # dump_str += " ***** Axes restored to original set *****\n" + dump_str += "-------------------------------------------------------------------\n" + dump_str += " Center Atomic Forces (Hartrees/Bohr)\n" + dump_str += " Number Number X Y Z\n" + dump_str += " -------------------------------------------------------------------\n" + forces = [] + try: + momenta = atoms.get_momenta() + except Exception as e: + print(e) + momenta = np.zeros([len(atoms.get_atomic_numbers()), 3]) + for i, number in enumerate(atoms.get_atomic_numbers()): + add_str = f" {i+1} {number}" + force = momenta[i] + forces.append(np.linalg.norm(force)) + for j in range(3): + add_str += f"\t{force[j]:.9f}" + add_str += "\n" + dump_str += add_str + dump_str += " -------------------------------------------------------------------\n" + forces = np.array(forces) + dump_str += f" Cartesian Forces: Max {max(forces):.9f} RMS {np.std(forces):.9f}\n" + return dump_str + +def out_to_logx_str(outfile, use_force=False, e_conv=(1/27.211397)): + atoms_list = get_atoms_list_from_out(outfile) + dump_str = logx_init_str + do_cell = get_do_cell(atoms_list[0].cell) + if use_force: + do_cell = False + if use_force: + for i in range(len(atoms_list)): + dump_str += log_input_orientation(atoms_list[i], do_cell=do_cell) + dump_str += f"\n SCF Done: E = {atoms_list[i].E*e_conv}\n\n" + dump_str += log_charges(atoms_list[i]) + dump_str += log_forces(atoms_list[i]) + dump_str += opt_spacer(i, len(atoms_list)) + else: + for i in range(len(atoms_list)): + dump_str += log_input_orientation(atoms_list[i], do_cell=do_cell) + dump_str += f"\n SCF Done: E = {atoms_list[i].E*e_conv}\n\n" + dump_str += log_charges(atoms_list[i]) + dump_str += opt_spacer(i, len(atoms_list)) + if is_done(outfile): + dump_str += log_input_orientation(atoms_list[-1]) + dump_str += logx_finish_str + return dump_str + +# assert "out" in file +# with open(file + ".logx", "w") as f: +# f.write(out_to_logx_str(file)) +# f.close() +# # with open(file + "_wforce.logx", "w") as f: +# # f.write(out_to_logx_str(file, use_force=True)) +# # f.close() \ No newline at end of file From f6741f3446265f6a56fa540a2d7b16a55e9463d1 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 4 Sep 2024 21:33:06 -0600 Subject: [PATCH 029/203] PSYCH doing it rn (shoutout refactoring) --- src/atomate2/jdftx/io/JDFTXOutfile.py | 223 ++++++++++++++++++- src/atomate2/jdftx/io/out_to_log.py | 294 +------------------------- 2 files changed, 216 insertions(+), 301 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index a6983097a3..704fb57613 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -1,6 +1,9 @@ import os from functools import wraps import math +from ase import Atom, Atoms +from ase.units import Bohr +from jdftx.io.out_to_log import get_start_line import numpy as np from dataclasses import dataclass, field import scipy.constants as const @@ -423,13 +426,6 @@ def from_file(cls, file_name: str): # if text[line].split()[1] != 'no': # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - # eigstats = cls._get_eigstats_varsdict(text, instance.prefix) - # instance.Emin = eigstats["Emin"] - # instance.HOMO = eigstats["HOMO"] - # instance.EFermi = eigstats["EFermi"] - # instance.LUMO = eigstats["LUMO"] - # instance.Emax = eigstats["Emax"] - # instance.Egap = eigstats["Egap"] instance._set_eigvars(text) print(f"Egap: {instance.Egap}") if instance.broadening_type is not None: @@ -626,4 +622,215 @@ def to_dict(self) -> dict: for field in self.__dataclass_fields__: value = getattr(self, field) dct[field] = value - return dct \ No newline at end of file + return dct + + +def get_input_coord_vars_from_outfile(outfname): + start_line = get_start_line(outfname) + names = [] + posns = [] + R = np.zeros([3,3]) + lat_row = 0 + active_lattice = False + with open(outfname) as f: + for i, line in enumerate(f): + if i > start_line: + tokens = line.split() + if len(tokens) > 0: + if tokens[0] == "ion": + names.append(tokens[1]) + posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + elif tokens[0] == "lattice": + active_lattice = True + elif active_lattice: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in tokens[:3]] + lat_row += 1 + else: + active_lattice = False + elif "Initializing the Grid" in line: + break + if not len(names) > 0: + raise ValueError("No ion names found") + if len(names) != len(posns): + raise ValueError("Unequal ion positions/names found") + if np.sum(R) == 0: + raise ValueError("No lattice matrix found") + return names, posns, R + + +def get_atoms_from_outfile_data(names, posns, R, charges=None, E=0, momenta=None): + atoms = Atoms() + posns *= Bohr + R = R.T*Bohr + atoms.cell = R + if charges is None: + charges = np.zeros(len(names)) + if momenta is None: + momenta = np.zeros([len(names), 3]) + for i in range(len(names)): + atoms.append(Atom(names[i], posns[i], charge=charges[i], momentum=momenta[i])) + atoms.E = E + return atoms + + +def get_atoms_list_from_out_reset_vars(nAtoms=100, _def=100): + R = np.zeros([3, 3]) + posns = [] + names = [] + chargeDir = {} + active_lattice = False + lat_row = 0 + active_posns = False + log_vars = False + coords = None + new_posn = False + active_lowdin = False + idxMap = {} + j = 0 + E = 0 + if nAtoms is None: + nAtoms = _def + charges = np.zeros(nAtoms, dtype=float) + forces = [] + active_forces = False + coords_forces = None + return R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ + new_posn, log_vars, E, charges, forces, active_forces, coords_forces + + +def get_atoms_list_from_out_slice(outfile, i_start, i_end): + charge_key = "oxidation-state" + opts = [] + nAtoms = None + R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ + new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() + for i, line in enumerate(open(outfile)): + if i > i_start and i < i_end: + if new_posn: + if "Lowdin population analysis " in line: + active_lowdin = True + elif "R =" in line: + active_lattice = True + elif "# Forces in" in line: + active_forces = True + coords_forces = line.split()[3] + elif line.find('# Ionic positions in') >= 0: + coords = line.split()[4] + active_posns = True + elif active_lattice: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in line.split()[1:-1]] + lat_row += 1 + else: + active_lattice = False + lat_row = 0 + elif active_posns: + tokens = line.split() + if len(tokens) and tokens[0] == 'ion': + names.append(tokens[1]) + posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + if tokens[1] not in idxMap: + idxMap[tokens[1]] = [] + idxMap[tokens[1]].append(j) + j += 1 + else: + posns = np.array(posns) + active_posns = False + nAtoms = len(names) + if len(charges) < nAtoms: + charges = np.zeros(nAtoms) + ########## + elif active_forces: + tokens = line.split() + if len(tokens) and tokens[0] == 'force': + forces.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + else: + forces = np.array(forces) + active_forces = False + ########## + elif "Minimize: Iter:" in line: + if "F: " in line: + E = float(line[line.index("F: "):].split(' ')[1]) + elif "G: " in line: + E = float(line[line.index("G: "):].split(' ')[1]) + elif active_lowdin: + if charge_key in line: + look = line.rstrip('\n')[line.index(charge_key):].split(' ') + symbol = str(look[1]) + line_charges = [float(val) for val in look[2:]] + chargeDir[symbol] = line_charges + for atom in list(chargeDir.keys()): + for k, idx in enumerate(idxMap[atom]): + charges[idx] += chargeDir[atom][k] + elif "#" not in line: + active_lowdin = False + log_vars = True + elif log_vars: + if np.sum(R) == 0.0: + R = get_input_coord_vars_from_outfile(outfile)[2] + if coords != 'cartesian': + posns = np.dot(posns, R) + if len(forces) == 0: + forces = np.zeros([nAtoms, 3]) + if coords_forces.lower() != 'cartesian': + forces = np.dot(forces, R) + opts.append(get_atoms_from_outfile_data(names, posns, R, charges=charges, E=E, momenta=forces)) + R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ + new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars( + nAtoms=nAtoms) + elif "Computing DFT-D3 correction:" in line: + new_posn = True + return opts + + +def get_start_lines(outfname, add_end=False): + start_lines = [] + end_line = 0 + for i, line in enumerate(open(outfname)): + if "JDFTx 1." in line: + start_lines.append(i) + end_line = i + if add_end: + start_lines.append(i) + return start_lines + + +def get_atoms_list_from_out(outfile): + start_lines = get_start_lines(outfile, add_end=True) + atoms_list = [] + for i in range(len(start_lines) - 1): + atoms_list += get_atoms_list_from_out_slice(outfile, start_lines[i], start_lines[i+1]) + return atoms_list + + +def is_done(outfile): + start_line = get_start_line(outfile) + done = False + with open(outfile, "r") as f: + for i, line in enumerate(f): + if i > start_line: + if "Minimize: Iter:" in line: + done = False + elif "Minimize: Converged" in line: + done = True + return done + + +def get_initial_lattice(outfile, start): + start_key = "lattice \\" + active = False + R = np.zeros([3, 3]) + lat_row = 0 + for i, line in enumerate(open(outfile)): + if i > start: + if active: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in line.split()[0:3]] + lat_row += 1 + else: + active = False + lat_row = 0 + elif start_key in line: + active = True + return R \ No newline at end of file diff --git a/src/atomate2/jdftx/io/out_to_log.py b/src/atomate2/jdftx/io/out_to_log.py index d3f841582a..8aa8c73eff 100644 --- a/src/atomate2/jdftx/io/out_to_log.py +++ b/src/atomate2/jdftx/io/out_to_log.py @@ -6,9 +6,8 @@ import sys #file = sys.argv[1] +from jdftx.io.JDFTXOutfile import get_atoms_list_from_out, is_done import numpy as np -from ase.units import Bohr -from ase import Atoms, Atom logx_init_str = "\n Entering Link 1 \n \n" @@ -112,297 +111,6 @@ def get_start_line(outfname): return start -def get_atoms_from_outfile_data(names, posns, R, charges=None, E=0, momenta=None): - atoms = Atoms() - posns *= Bohr - R = R.T*Bohr - atoms.cell = R - if charges is None: - charges = np.zeros(len(names)) - if momenta is None: - momenta = np.zeros([len(names), 3]) - for i in range(len(names)): - atoms.append(Atom(names[i], posns[i], charge=charges[i], momentum=momenta[i])) - atoms.E = E - return atoms - - -def get_atoms_list_from_out_reset_vars(nAtoms=100, _def=100): - R = np.zeros([3, 3]) - posns = [] - names = [] - chargeDir = {} - active_lattice = False - lat_row = 0 - active_posns = False - log_vars = False - coords = None - new_posn = False - active_lowdin = False - idxMap = {} - j = 0 - E = 0 - if nAtoms is None: - nAtoms = _def - charges = np.zeros(nAtoms, dtype=float) - forces = [] - active_forces = False - coords_forces = None - return R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ - new_posn, log_vars, E, charges, forces, active_forces, coords_forces - - -def get_initial_lattice(outfile, start): - start_key = "lattice \\" - active = False - R = np.zeros([3, 3]) - lat_row = 0 - for i, line in enumerate(open(outfile)): - if i > start: - if active: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in line.split()[0:3]] - lat_row += 1 - else: - active = False - lat_row = 0 - elif start_key in line: - active = True - return R - -def get_input_coord_vars_from_outfile(outfname): - start_line = get_start_line(outfname) - names = [] - posns = [] - R = np.zeros([3,3]) - lat_row = 0 - active_lattice = False - with open(outfname) as f: - for i, line in enumerate(f): - if i > start_line: - tokens = line.split() - if len(tokens) > 0: - if tokens[0] == "ion": - names.append(tokens[1]) - posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - elif tokens[0] == "lattice": - active_lattice = True - elif active_lattice: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in tokens[:3]] - lat_row += 1 - else: - active_lattice = False - elif "Initializing the Grid" in line: - break - if not len(names) > 0: - raise ValueError("No ion names found") - if len(names) != len(posns): - raise ValueError("Unequal ion positions/names found") - if np.sum(R) == 0: - raise ValueError("No lattice matrix found") - return names, posns, R - -def get_start_lines(outfname, add_end=False): - start_lines = [] - end_line = 0 - for i, line in enumerate(open(outfname)): - if "JDFTx 1." in line: - start_lines.append(i) - end_line = i - if add_end: - start_lines.append(i) - return start_lines - - -def get_atoms_list_from_out_slice(outfile, i_start, i_end): - charge_key = "oxidation-state" - opts = [] - nAtoms = None - R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ - new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() - for i, line in enumerate(open(outfile)): - if i > i_start and i < i_end: - if new_posn: - if "Lowdin population analysis " in line: - active_lowdin = True - elif "R =" in line: - active_lattice = True - elif "# Forces in" in line: - active_forces = True - coords_forces = line.split()[3] - elif line.find('# Ionic positions in') >= 0: - coords = line.split()[4] - active_posns = True - elif active_lattice: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in line.split()[1:-1]] - lat_row += 1 - else: - active_lattice = False - lat_row = 0 - elif active_posns: - tokens = line.split() - if len(tokens) and tokens[0] == 'ion': - names.append(tokens[1]) - posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - if tokens[1] not in idxMap: - idxMap[tokens[1]] = [] - idxMap[tokens[1]].append(j) - j += 1 - else: - posns = np.array(posns) - active_posns = False - nAtoms = len(names) - if len(charges) < nAtoms: - charges = np.zeros(nAtoms) - ########## - elif active_forces: - tokens = line.split() - if len(tokens) and tokens[0] == 'force': - forces.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - else: - forces = np.array(forces) - active_forces = False - ########## - elif "Minimize: Iter:" in line: - if "F: " in line: - E = float(line[line.index("F: "):].split(' ')[1]) - elif "G: " in line: - E = float(line[line.index("G: "):].split(' ')[1]) - elif active_lowdin: - if charge_key in line: - look = line.rstrip('\n')[line.index(charge_key):].split(' ') - symbol = str(look[1]) - line_charges = [float(val) for val in look[2:]] - chargeDir[symbol] = line_charges - for atom in list(chargeDir.keys()): - for k, idx in enumerate(idxMap[atom]): - charges[idx] += chargeDir[atom][k] - elif "#" not in line: - active_lowdin = False - log_vars = True - elif log_vars: - if np.sum(R) == 0.0: - R = get_input_coord_vars_from_outfile(outfile)[2] - if coords != 'cartesian': - posns = np.dot(posns, R) - if len(forces) == 0: - forces = np.zeros([nAtoms, 3]) - if coords_forces.lower() != 'cartesian': - forces = np.dot(forces, R) - opts.append(get_atoms_from_outfile_data(names, posns, R, charges=charges, E=E, momenta=forces)) - R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ - new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars( - nAtoms=nAtoms) - elif "Computing DFT-D3 correction:" in line: - new_posn = True - return opts - -def get_atoms_list_from_out(outfile): - start_lines = get_start_lines(outfile, add_end=True) - atoms_list = [] - for i in range(len(start_lines) - 1): - atoms_list += get_atoms_list_from_out_slice(outfile, start_lines[i], start_lines[i+1]) - return atoms_list - - -# def get_atoms_list_from_out(outfile): -# start = get_start_line(outfile) -# charge_key = "oxidation-state" -# opts = [] -# nAtoms = None -# R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ -# new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() -# for i, line in enumerate(open(outfile)): -# if i > start: -# if new_posn: -# if "Lowdin population analysis " in line: -# active_lowdin = True -# elif "R =" in line: -# active_lattice = True -# elif "# Forces in" in line: -# active_forces = True -# coords_forces = line.split()[3] -# elif line.find('# Ionic positions in') >= 0: -# coords = line.split()[4] -# active_posns = True -# elif active_lattice: -# if lat_row < 3: -# R[lat_row, :] = [float(x) for x in line.split()[1:-1]] -# lat_row += 1 -# else: -# active_lattice = False -# lat_row = 0 -# elif active_posns: -# tokens = line.split() -# if len(tokens) and tokens[0] == 'ion': -# names.append(tokens[1]) -# posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) -# if tokens[1] not in idxMap: -# idxMap[tokens[1]] = [] -# idxMap[tokens[1]].append(j) -# j += 1 -# else: -# posns=np.array(posns) -# active_posns = False -# nAtoms = len(names) -# if len(charges) < nAtoms: -# charges=np.zeros(nAtoms) -# ########## -# elif active_forces: -# tokens = line.split() -# if len(tokens) and tokens[0] == 'force': -# forces.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) -# else: -# forces=np.array(forces) -# active_forces = False -# ########## -# elif "Minimize: Iter:" in line: -# if "F: " in line: -# E = float(line[line.index("F: "):].split(' ')[1]) -# elif "G: " in line: -# E = float(line[line.index("G: "):].split(' ')[1]) -# elif active_lowdin: -# if charge_key in line: -# look = line.rstrip('\n')[line.index(charge_key):].split(' ') -# symbol = str(look[1]) -# line_charges = [float(val) for val in look[2:]] -# chargeDir[symbol] = line_charges -# for atom in list(chargeDir.keys()): -# for k, idx in enumerate(idxMap[atom]): -# charges[idx] += chargeDir[atom][k] -# elif "#" not in line: -# active_lowdin = False -# log_vars = True -# elif log_vars: -# if np.sum(R) == 0.0: -# R = get_input_coord_vars_from_outfile(outfile)[2] -# if coords != 'cartesian': -# posns = np.dot(posns, R) -# if len(forces) == 0: -# forces = np.zeros([nAtoms, 3]) -# if coords_forces.lower() != 'cartesian': -# forces = np.dot(forces, R) -# opts.append(get_atoms_from_outfile_data(names, posns, R, charges=charges, E=E, momenta=forces)) -# R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ -# new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars(nAtoms=nAtoms) -# elif "Computing DFT-D3 correction:" in line: -# new_posn = True -# return opts - -def is_done(outfile): - start_line = get_start_line(outfile) - done = False - with open(outfile, "r") as f: - for i, line in enumerate(f): - if i > start_line: - if "Minimize: Iter:" in line: - done = False - elif "Minimize: Converged" in line: - done = True - return done - logx_finish_str = " Normal termination of Gaussian 16" def log_forces(atoms): From d526340e290a6dd7604d39414d789075ee9c90dc Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Thu, 5 Sep 2024 13:18:22 -0600 Subject: [PATCH 030/203] implementing run.py --- src/atomate2/jdftx/jobs/core.py | 14 +- .../jdftx/jobs/sample-move-later/jdftx.out | 322 ++++++++++++++++++ .../jdftx/jobs/sample-move-later/std_err.txt | 0 .../jobs/sample-move-later/water.Ecomponents | 9 + .../jdftx/jobs/sample-move-later/water.n | Bin 0 -> 884736 bytes src/atomate2/jdftx/run.py | 29 ++ 6 files changed, 362 insertions(+), 12 deletions(-) create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/jdftx.out create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/std_err.txt create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.n diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index da6058607e..fecd225475 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -10,17 +10,7 @@ from pymatgen.alchemy.transmuters import StandardTransmuter from atomate2.common.utils import get_transformations -from atomate2.vasp.jobs.base import BaseVaspMaker, vasp_job -from atomate2.vasp.sets.core import ( - HSEBSSetGenerator, - HSERelaxSetGenerator, - HSEStaticSetGenerator, - HSETightRelaxSetGenerator, - NonSCFSetGenerator, - RelaxSetGenerator, - StaticSetGenerator, - TightRelaxSetGenerator, -) + if TYPE_CHECKING: from pathlib import Path @@ -35,7 +25,7 @@ @dataclass -class RelaxMaker(BaseVaspMaker): +class StaticMaker(BaseVaspMaker): """ Maker to create VASP static jobs. diff --git a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out new file mode 100644 index 0000000000..eb1eaf1ae6 --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out @@ -0,0 +1,322 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Thu Sep 5 19:16:00 2024 +Executable jdftx with command-line: -i input-tutorial.in +Running on hosts (process indices): d2320f2f7e4b (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +coords-type Cartesian +core-overlap-check vector +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End ElecDensity Ecomponents +dump-name water.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-08 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 10.000000000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 10.000000000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 10.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 + + + +---------- Setting up symmetries ---------- + +Found 48 point-group symmetries of the bravais lattice +Found 4 space-group symmetries with basis +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 48 48 48 ] +Chosen fftbox size, S = [ 48 48 48 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 44 44 44 ] +Chosen fftbox size, S = [ 48 48 48 ] +Disabling tighter grid as its sample count matches original. + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': + Title: H. Created by USPP 7.3.6 on 2-4-15 + Reference state energy: -0.458849. 1 valence electrons in orbitals: + |100> occupation: 1 eigenvalue: -0.238595 + lMax: 0 lLocal: 1 QijEcut: 6 + 2 projectors sampled on a log grid with 395 points: + l: 0 eig: -0.238595 rCut: 1.2 + l: 0 eig: 1.000000 rCut: 1.2 + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.20 bohrs. + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': + Title: O. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -15.894388. 6 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.878823 + |210> occupation: 4 eigenvalue: -0.332131 + lMax: 2 lLocal: 2 QijEcut: 6 + 5 projectors sampled on a log grid with 511 points: + l: 0 eig: -0.878823 rCut: 1.25 + l: 0 eig: 0.000000 rCut: 1.25 + l: 1 eig: -0.332132 rCut: 1.25 + l: 1 eig: 0.000000 rCut: 1.25 + l: 2 eig: 1.000000 rCut: 1.25 + Partial core density with radius 0.7 + Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 3 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 4 nStates: 1 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 4337.000 , ideal nbasis = 4272.076 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 3.321925 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +H pseudo-atom occupations: s ( 1 ) +O pseudo-atom occupations: s ( 2 ) p ( 4 ) + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.94 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Total energy minimization: + T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 1.16 + + +-------- Electronic minimization ----------- +ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 +ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 +ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.77 +ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 2.03 +ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.25 +ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.47 +ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.69 +ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.90 +ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.11 +ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.33 +ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.54 +ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.76 +ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.97 +ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.18 +ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.40 +ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.62 +ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian + +# Ionic positions in cartesian coordinates: +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 + +# Forces in Cartesian coordinates: +force H 0.000000000000000 0.004267030393686 0.003209492059085 1 +force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 +force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 + +# Energy components: + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 8.3648599170556359 +------------------------------------- + Etot = -17.2655537487959485 + +IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.76 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state H +0.433 +0.433 +# oxidation-state O -0.751 + + +Dumping 'water.n' ... done +Dumping 'water.Ecomponents' ... done +End date and time: Thu Sep 5 19:16:04 2024 (Duration: 0-0:00:04.77) +Done! diff --git a/src/atomate2/jdftx/jobs/sample-move-later/std_err.txt b/src/atomate2/jdftx/jobs/sample-move-later/std_err.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents b/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents new file mode 100644 index 0000000000..6f01d6bc32 --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents @@ -0,0 +1,9 @@ + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 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z&ACvVcmViYGn*zVcR*RbBkLUlW6094x2@#VVZ8T#+WonODroab2}J&t0Unms%S}HD zL)I0)-k*d6qBJhDX^u1Q`LXQ@-6_;X;#D!OOvU_zSy-RVi~VCJIPWl>UrP6lwcviv q_o(NeD(Xw8dYSsUsUN04reCK2{gg)_<-_E4oAP7wOrm_5y#EJEm1K|r literal 0 HcmV?d00001 diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index e69de29bb2..99ece3cb82 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -0,0 +1,29 @@ +"""Functions to run JDFTx.""" + +from __future__ import annotations +from typing import TYPE_CHECKING, Any + +from jobflow.utils import ValueEnum +from atomate2.jdftx.jobs.jobs import JDFTxJob + +class JobType(ValueEnum): + """ + Type of JDFTx job + + """ + + NORMAL = "normal" + #Only running through Custodian now, can add DIRECT method later. + +def run_jdftx( + job_type: JobType | str = JobType.NORMAL, + jdftx_cmd: str = "docker run -t --rm -v $PWD:/root/research jdftx jdftx", + jdftx_job_kwargs : dict[str, Any] = {}, +) -> None: + + if job_type == JobType.NORMAL: + job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs, input_file="input-tutorial.in") + + job.run() + +#need to call job = run_jdftx() to run calc \ No newline at end of file From d3174e1e471e867af1a119c95dccc3bfd0b6ab74 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 5 Sep 2024 13:53:38 -0600 Subject: [PATCH 031/203] Updating out_to_log functions to take that "text" list of str instead of the out file path, as well as some typing updates --- src/atomate2/jdftx/io/JDFTXOutfile.py | 107 ++++++++++++++------------ 1 file changed, 58 insertions(+), 49 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 704fb57613..5690bccca3 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -2,16 +2,14 @@ from functools import wraps import math from ase import Atom, Atoms -from ase.units import Bohr -from jdftx.io.out_to_log import get_start_line import numpy as np from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory -from typing import List -from pymatgen.core.units import Ha_to_eV, ang_to_bohr +from typing import List, Optional +from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang #Ha_to_eV = 2.0 * const.value('Rydberg constant times hc in eV') @@ -315,7 +313,7 @@ def _get_eigstats_varsdict(cls, text:str, prefix:str | None) -> dict[str, float] varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV return varsdict - def _set_eigvars(self, text:str): + def _set_eigvars(self, text:str) -> None: eigstats = self._get_eigstats_varsdict(text, self.prefix) self.Emin = eigstats["Emin"] self.HOMO = eigstats["HOMO"] @@ -325,7 +323,7 @@ def _set_eigvars(self, text:str): self.Egap = eigstats["Egap"] - def _get_pp_type(self, text:str): + def _get_pp_type(self, text:str) -> str: ''' ''' skey = "Reading pseudopotential file" @@ -625,31 +623,30 @@ def to_dict(self) -> dict: return dct -def get_input_coord_vars_from_outfile(outfname): - start_line = get_start_line(outfname) +def get_input_coord_vars_from_outfile(text: list[str]): + start_line = get_start_line(text) names = [] posns = [] R = np.zeros([3,3]) lat_row = 0 active_lattice = False - with open(outfname) as f: - for i, line in enumerate(f): - if i > start_line: - tokens = line.split() - if len(tokens) > 0: - if tokens[0] == "ion": - names.append(tokens[1]) - posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - elif tokens[0] == "lattice": - active_lattice = True - elif active_lattice: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in tokens[:3]] - lat_row += 1 - else: - active_lattice = False - elif "Initializing the Grid" in line: - break + for i, line in enumerate(text): + if i > start_line: + tokens = line.split() + if len(tokens) > 0: + if tokens[0] == "ion": + names.append(tokens[1]) + posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) + elif tokens[0] == "lattice": + active_lattice = True + elif active_lattice: + if lat_row < 3: + R[lat_row, :] = [float(x) for x in tokens[:3]] + lat_row += 1 + else: + active_lattice = False + elif "Initializing the Grid" in line: + break if not len(names) > 0: raise ValueError("No ion names found") if len(names) != len(posns): @@ -659,10 +656,10 @@ def get_input_coord_vars_from_outfile(outfname): return names, posns, R -def get_atoms_from_outfile_data(names, posns, R, charges=None, E=0, momenta=None): +def get_atoms_from_outfile_data(names: list[str], posns: np.ndarray, R: np.ndarray, charges: Optional[np.ndarray] = None, E: Optional[float] = 0, momenta=Optional[np.ndarray] = None): atoms = Atoms() - posns *= Bohr - R = R.T*Bohr + posns *= bohr_to_ang + R = R.T*bohr_to_ang atoms.cell = R if charges is None: charges = np.zeros(len(names)) @@ -675,6 +672,10 @@ def get_atoms_from_outfile_data(names, posns, R, charges=None, E=0, momenta=None def get_atoms_list_from_out_reset_vars(nAtoms=100, _def=100): + ''' Remnant of having 0 creativity for elegant coding solutions + This should be replaced at some point, possibly with a new class object for collecting + data required to build an Atoms object + ''' R = np.zeros([3, 3]) posns = [] names = [] @@ -699,13 +700,17 @@ def get_atoms_list_from_out_reset_vars(nAtoms=100, _def=100): new_posn, log_vars, E, charges, forces, active_forces, coords_forces -def get_atoms_list_from_out_slice(outfile, i_start, i_end): +def get_atoms_list_from_out_slice(text: list[str], i_start: int, i_end: int) -> list[Atoms]: + ''' Gives a list of atoms objects corresponding to individual lattice/ionization steps + for a slice of the out file bounded by i_start and i_end + (corresponding to an individual call of JDFTx) + ''' charge_key = "oxidation-state" opts = [] nAtoms = None R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() - for i, line in enumerate(open(outfile)): + for i, line in enumerate(text): if i > i_start and i < i_end: if new_posn: if "Lowdin population analysis " in line: @@ -768,7 +773,7 @@ def get_atoms_list_from_out_slice(outfile, i_start, i_end): log_vars = True elif log_vars: if np.sum(R) == 0.0: - R = get_input_coord_vars_from_outfile(outfile)[2] + R = get_input_coord_vars_from_outfile(text)[2] if coords != 'cartesian': posns = np.dot(posns, R) if len(forces) == 0: @@ -784,45 +789,49 @@ def get_atoms_list_from_out_slice(outfile, i_start, i_end): return opts -def get_start_lines(outfname, add_end=False): +def get_start_lines(text: list[str], add_end=False) -> list[int]: start_lines = [] end_line = 0 - for i, line in enumerate(open(outfname)): + for i, line in enumerate(text): if "JDFTx 1." in line: start_lines.append(i) end_line = i if add_end: - start_lines.append(i) + start_lines.append(end_line) return start_lines -def get_atoms_list_from_out(outfile): - start_lines = get_start_lines(outfile, add_end=True) +def get_start_line(text: list[str]) -> int: + start_line = get_start_lines(text, add_end=False)[-1] + return start_line + + +def get_atoms_list_from_out(text: list[str]) -> list[Atoms]: + start_lines = get_start_lines(text, add_end=True) atoms_list = [] for i in range(len(start_lines) - 1): - atoms_list += get_atoms_list_from_out_slice(outfile, start_lines[i], start_lines[i+1]) + atoms_list += get_atoms_list_from_out_slice(text, start_lines[i], start_lines[i+1]) return atoms_list -def is_done(outfile): - start_line = get_start_line(outfile) +def is_done(text: list[str]) -> bool: + start_line = get_start_line(text) done = False - with open(outfile, "r") as f: - for i, line in enumerate(f): - if i > start_line: - if "Minimize: Iter:" in line: - done = False - elif "Minimize: Converged" in line: - done = True + for i, line in enumerate(text): + if i > start_line: + if "Minimize: Iter:" in line: + done = False + elif "Minimize: Converged" in line: + done = True return done -def get_initial_lattice(outfile, start): +def get_initial_lattice(text: list[str], start:int) -> np.ndarray: start_key = "lattice \\" active = False R = np.zeros([3, 3]) lat_row = 0 - for i, line in enumerate(open(outfile)): + for i, line in enumerate(text): if i > start: if active: if lat_row < 3: From eb650bc8882457ad0e0a9193f8b692bd0e6fc872 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 5 Sep 2024 17:45:00 -0600 Subject: [PATCH 032/203] Collection of class objects for (relatively) flexible storing of convergence data --- src/atomate2/jdftx/io/JAtoms.py | 452 ++++++++++++++++++++++++++++++++ 1 file changed, 452 insertions(+) create mode 100644 src/atomate2/jdftx/io/JAtoms.py diff --git a/src/atomate2/jdftx/io/JAtoms.py b/src/atomate2/jdftx/io/JAtoms.py new file mode 100644 index 0000000000..00745cace1 --- /dev/null +++ b/src/atomate2/jdftx/io/JAtoms.py @@ -0,0 +1,452 @@ +from ase import Atoms, Atom +from pymatgen.core.units import bohr_to_ang, Ha_to_eV +from dataclasses import dataclass +from typing import Optional, List +import numpy as np + + +class JEiter(): + iter_type: str = None + etype: str = None + # + iter: int = None + E: float = None + grad_K: float = None + alpha: float = None + linmin: float = None + t_s: float = None + # + mu: float = None + nElectrons: float = None + abs_magneticMoment: float = None + tot_magneticMoment: float = None + subspaceRotationAdjust: float = None + # + converged: bool = False + converged_reason: str = None + + @classmethod + def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): + instance = cls() + instance.iter_type = iter_type + instance.etype = etype + _iter_flag = f"{iter_type}: Iter: " + for i, line_text in enumerate(lines_collect): + if instance.is_line0(i, line_text): + instance.read_line0(line_text, _iter_flag) + elif instance.is_fillings_line(i, line_text): + instance.read_fillings_line(line_text) + elif instance.is_subspaceadjust_line(i, line_text): + instance.read_subspaceadjust(line_text) + + + def is_line0(self, i, line_text): + is_line = i == 0 + return is_line + + + def read_line0(self, line_text: str, _iter_flag: str): + if not "Iter: " in _iter_flag: + raise ValueError("_iter_flag must contain 'Iter: '") + elif not _iter_flag in line_text: + raise ValueError(f"Provided _iter_flag {_iter_flag} does not appear in provided line {line_text}") + else: + self.iter = self._get_colon_var_t1(line_text, "Iter: ") + self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") + self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") + self.alpha = self._get_colon_var_t1(line_text, "alpha: ") + self.linmin = self._get_colon_var_t1(line_text, "linmin: ") + self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") + + + def is_fillings_line(self, i, line_text): + is_line = "FillingsUpdate" in line_text + return is_line + + + def read_fillings_line(self, fillings_line): + assert "FillingsUpdate:" in fillings_line + self.get_mu(fillings_line) + self.get_nElectrons(fillings_line) + if "magneticMoment" in fillings_line: + self.get_magdata(fillings_line) + + + def is_subspaceadjust_line(self, i, line_text): + is_line = "SubspaceRotationAdjust" in line_text + return is_line + + + def read_subspaceadjust_line(self, line_text): + self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") + + + def is_converged_line(self, i, line_text): + is_line = f"{self.iter_type}: Converged" in line_text + return is_line + + + def read_converged_line(self, line_text): + self.converged = True + self.converged_reason = line_text.split("(")[1].split(")")[0] + + + def get_magdata(self, fillings_line): + _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() + self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") + self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") + + + def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: + ''' + Reads a float from an elec minimization line assuming value appears as + "... lkey value ..." + ''' + colon_var = None + if lkey in linetext: + colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) + return colon_var + + + def get_mu(self, fillings_line): + self.mu = self._get_colon_var_t1(fillings_line, "mu: ") + + + def get_nElectrons(self, fillings_line): + self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") + + + + +class JEiters(list): + iter_type: str = None + etype: str = None + + def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): + super().__init__() + self._iter_flag = f"{iter_type}: Iter:" + self.iter_type = iter_type + self.etype = etype + self.parse_text_slice(text_slice) + + def parse_text_slice(self, text_slice: list[str]): + lines_collect = [] + for line_text in text_slice: + if len(line_text.strip()): + if self._iter_flag in line_text: + if len(lines_collect): + self.append(JEiter()._from_lines_collect(lines_collect, self.iter_type, self.etype)) + lines_collect = [] + lines_collect.append(line_text) + else: + break + + + + + + + +@dataclass +class JAtoms(Atoms): + ''' + A mutant of the ase Atoms class for flexiblity in holding JDFTx optimization data + ''' + iter_type: str = None + etype: str = None + eiter_type: str = None + # + Ecomponents: dict = None + elecMinData: JEiters = None + stress: np.ndarray = None + strain: np.ndarray = None + # + iter: int = None + E: float = None + grad_K: float = None + alpha: float = None + linmin: float = None + t_s: float = None + # + line_types = ["emin", "lattice", "strain", "stress", "posns", "forces", "ecomp", "lowdin", "opt"] + + @classmethod + def from_text_slice(cls, text_slice: list[str], + eiter_type: str = "ElecMinimize", + etype: str = "F", + iter_type: str = "IonicMinimize"): + ''' + Create a JAtoms object from a slice of an out file's text corresponding + to a single step of a native JDFTx optimization + ''' + instance = cls() + instance.eiter_type = eiter_type + instance.etype = etype + instance.iter_type = iter_type + # + line_collections = {} + for line_type in instance.line_types: + line_collections[line_type] = {"lines": [], + "collecting": False, + "collected": False} + + # + for i, line in enumerate(text_slice): + read_line = False + for line_type in line_collections: + sdict = line_collections[line_type] + if sdict["collecting"]: + lines, collecting, collected = instance.collect_generic_line(line, sdict["lines"]) + sdict["lines"] = lines + sdict["collecting"] = collecting + sdict["collected"] = collected + read_line = True + break + if not read_line: + for line_type in line_collections: + if not line_collections[line_type]["collected"]: + if instance.is_generic_start_line(line, line_type): + line_collections[line_type]["collecting"] = True + line_collections[line_type]["lines"].append(line) + break + + instance.parse_emin_lines(line_collections["emin"]["lines"]) + instance.parse_emin_lines(line_collections["emin"]["lines"]) + + + def is_emin_start_line(self, line_text): + is_line = "---- Electronic minimization -------" in line_text + return is_line + + + def parse_emin_lines(self, emin_lines): + if len(emin_lines): + self.elecMinData = JEiters(emin_lines, iter_type=self.eiter_type, etype=self.etype) + + + def is_lattice_start_line(self, line_text): + is_line = "# Lattice vectors:" in line_text + return is_line + + def parse_lattice_lines(self, lattice_lines): + R = None + if len(lattice_lines): + R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) + R = R.T * bohr_to_ang + self.set_cell(R) + + def is_strain_start_line(self, line_text): + is_line = "# Strain tensor in" in line_text + return is_line + + def parse_strain_lines(self, strain_lines): + ST = None + if len(strain_lines): + ST = self._bracket_num_list_str_of_3x3_to_nparray(strain_lines, i_start=1) + ST = ST.T * 1 # Conversion factor? + self.strain = ST + + def is_stress_start_line(self, line_text): + is_line = "# Stress tensor in" in line_text + return is_line + + + def parse_stress_lines(self, stress_lines): + ST = None + if len(stress_lines): + ST = self._bracket_num_list_str_of_3x3_to_nparray(stress_lines, i_start=1) + ST = ST.T * 1 # Conversion factor? + self.stress = ST + + + def is_posns_start_line(self, line_text): + is_line = "# Ionic positions" in line_text + return is_line + + + def parse_posns_lines(self, posns_lines): + nAtoms = len(posns_lines) - 1 + coords_type = posns_lines[0].split("positions in")[1].strip().split()[0] + posns = [] + names = [] + for i in range(nAtoms): + line = posns_lines[i+1] + name = line.split()[1].strip() + posn = np.array([float(x.strip()) for x in line.split()[2:5]]) + names.append(name) + posns.append(posn) + posns = np.array(posns) + if coords_type != "cartesian": + posns = np.dot(posns, self.cell) + else: + posns *= bohr_to_ang + for i in range(nAtoms): + self.append(Atom(names[i], posns[i])) + + def is_forces_start_line(self, line_text): + is_line = "# Forces in" in line_text + return is_line + + def parse_forces_lines(self, forces_lines): + nAtoms = len(forces_lines) - 1 + coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0] + forces = [] + for i in range(nAtoms): + line = forces_lines[i+1] + force = np.array([float(x.strip()) for x in line.split()[2:5]]) + forces.append(force) + forces = np.array(forces) + if coords_type != "cartesian": + forces = np.dot(forces, self.cell) # TODO: Double check this conversion + # (since self.cell is in Ang, and I need the forces in eV/ang, how + # would you convert forces from direct coordinates into cartesian?) + else: + forces *= bohr_to_ang + forces *= Ha_to_eV + self.forces = forces + + def is_ecomponents_start_line(self, line_text): + is_line = "# Energy components" in line_text + return is_line + + def parse_ecomponents_lines(self, ecomp_lines): + self.Ecomponents = {} + for line in ecomp_lines: + if " = " in line: + lsplit = line.split(" = ") + key = lsplit[0].strip() + val = float(lsplit[1].strip()) + self.Ecomponents[key] = val + if self.etype is None: + self.etype = key + + + + def is_lowdin_start_line(self, line_text): + is_line = "#--- Lowdin population analysis ---" in line_text + return is_line + + + + def parse_lowdin_lines(self, lowdin_lines): + charges_dict = {} + moments_dict = {} + for line in lowdin_lines: + if self.is_charges_line(line): + charges_dict = self.parse_lowdin_line(line, charges_dict) + elif self.is_moments_line(line): + moments_dict = self.parse_lowdin_line(line, moments_dict) + names = self.get_chemical_symbols() + charges = np.zeros(len(names)) + moments = np.zeros(len(names)) + for el in charges_dict: + idcs = [i for i in range(len(names)) if names[i] == el] + for i, idx in enumerate(idcs): + charges[idx] += charges_dict[el][i] + moments[idx] += moments_dict[el][i] + self.charges = charges + self.magnetic_moments = moments + + + def is_charges_line(self, line_text): + is_line = "oxidation-state" in line_text + return is_line + + + def is_moments_line(self, line_text): + is_line = "magnetic-moments" in line_text + return is_line + + + def parse_lowdin_line(self, lowdin_line, lowdin_dict): + tokens = [v.strip() for v in lowdin_line.strip().split()] + name = tokens[2] + vals = [float(x) for x in tokens[3:]] + lowdin_dict[name] = vals + return lowdin_dict + + + def is_opt_start_line(self, line_text): + is_line = line_text.starts_with(f"{self.iter_type}: Iter") + return is_line + + def parse_opt_lines(self, opt_lines): + opt_line = opt_lines[0] + iter = int(self._get_colon_var_t1(opt_line, "Iter:")) + self.iter = iter + E = self._get_colon_var_t1(opt_line, self.etype) + self.E = E * Ha_to_eV + grad_K = self._get_colon_var_t1(opt_line, "|grad|_K: ") + self.grad_K = grad_K + alpha = self._get_colon_var_t1(opt_line, "alpha: ") + self.alpha = alpha + linmin = self._get_colon_var_t1(opt_line, "linmin: ") + self.linmin = linmin + t_s = self._get_colon_var_t1(opt_line, "t[s]: ") + self.t_s = t_s + + + + def is_generic_start_line(self, line_text: str, line_type: str): + ''' I am choosing to map line_type to a function this way because + I've had horrible experiences with storing functions in dictionaries + in the past + ''' + if line_type == "lowdin": + return self.is_lowdin_start_line(line_text) + elif line_type == "opt": + return self.is_opt_start_line(line_text) + elif line_type == "ecomp": + return self.is_ecomponents_start_line(line_text) + elif line_type == "forces": + return self.is_forces_start_line(line_text) + elif line_type == "posns": + return self.is_posns_start_line(line_text) + elif line_type == "stress": + return self.is_stress_start_line(line_text) + elif line_type == "strain": + return self.is_strain_start_line(line_text) + elif line_type == "lattice": + return self.is_lattice_start_line(line_text) + elif line_type == "emin": + return self.is_emin_start_line(line_text) + else: + raise ValueError(f"Unrecognized line type {line_type}") + + + def collect_generic_line(self, line_text, generic_lines): + collecting = True + collected = False + if not len(line_text.strip()): + collecting = False + collected = True + else: + generic_lines.append(line_text) + return generic_lines, collecting, collected + + + def _bracket_num_list_str_of_3_to_nparray(self, line: str) -> np.ndarray: + return np.array([float(x) for x in line.split()[1:-1]]) + + + def _bracket_num_list_str_of_3x3_to_nparray(self, lines: list[str], i_start=0) -> np.ndarray: + out = np.zeros([3,3]) + for i in range(3): + out[i,:] += self._bracket_num_list_str_of_3_to_nparray(lines[i+i_start]) + return out + + def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: + ''' + Reads a float from an elec minimization line assuming value appears as + "... lkey value ..." + ''' + colon_var = None + if lkey in linetext: + colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) + return colon_var + + + + + + From d534eb5fe8253896d36d10e672ca9be80884ad79 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 5 Sep 2024 17:45:33 -0600 Subject: [PATCH 033/203] Updated testing --- src/atomate2/jdftx/io/JDFTXOutfile.py | 8 ++++++-- tests/jdftx/io/test_JAtoms.py | 15 +++++++++++++++ 2 files changed, 21 insertions(+), 2 deletions(-) create mode 100644 tests/jdftx/io/test_JAtoms.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 5690bccca3..e841337a1c 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -172,7 +172,7 @@ class JDFTXOutfile(ClassPrintFormatter): trajectory_ecomponents: list[dict] = None is_converged: bool = None #TODO implement this - def _get_start_lines(text:str, start_key="*************** JDFTx"): + def _get_start_lines(text:str, start_key: Optional[str]="*************** JDFTx"): ''' Get the line numbers corresponding to the beginning of seperate JDFTx calculations (in case of multiple calculations appending the same out file) @@ -575,6 +575,10 @@ def _build_trajectory(self, text): self.trajectory_forces = trajectory_forces self.trajectory_ecomponents = trajectory_ecomponents + def _build_lattice2(self, text: list[str]) -> None: + atoms_list = get_atoms_list_from_out(text) + + @property def trajectory(self): ''' @@ -584,7 +588,7 @@ def trajectory(self): # for coords, lattice # traj = Trajectory.from_structures - def read_ecomponents(self, line:int, text:str): + def read_ecomponents(self, line:int, text:str) -> dict: Ecomponents = {} if self.is_gc == True: final_E_type = "G" diff --git a/tests/jdftx/io/test_JAtoms.py b/tests/jdftx/io/test_JAtoms.py new file mode 100644 index 0000000000..37416851bf --- /dev/null +++ b/tests/jdftx/io/test_JAtoms.py @@ -0,0 +1,15 @@ +from pytest import approx +import pytest +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV + +ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" +ex_fillings_line1_known = { + "mu": 0.714406772*Ha_to_eV, + "nElectrons": 64.0, + "abs_magneticMoment": 0.00578, + "tot_magneticMoment": -0.00141 +} + + +def test_JEiter() \ No newline at end of file From da2eae7b26b5e36a66c0939fa14e126250701686 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 5 Sep 2024 18:15:19 -0600 Subject: [PATCH 034/203] Organization + typing --- src/atomate2/jdftx/io/JAtoms.py | 136 ++++++++++++++++++++------------ 1 file changed, 84 insertions(+), 52 deletions(-) diff --git a/src/atomate2/jdftx/io/JAtoms.py b/src/atomate2/jdftx/io/JAtoms.py index 00745cace1..79f1a4215b 100644 --- a/src/atomate2/jdftx/io/JAtoms.py +++ b/src/atomate2/jdftx/io/JAtoms.py @@ -6,6 +6,9 @@ class JEiter(): + ''' + Class object for storing logged electronic minimization data for a single SCF cycle + ''' iter_type: str = None etype: str = None # @@ -37,15 +40,15 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st elif instance.is_fillings_line(i, line_text): instance.read_fillings_line(line_text) elif instance.is_subspaceadjust_line(i, line_text): - instance.read_subspaceadjust(line_text) + instance.read_subspaceadjust_line(line_text) - def is_line0(self, i, line_text): + def is_line0(self, i: int, line_text: str) -> bool: is_line = i == 0 return is_line - def read_line0(self, line_text: str, _iter_flag: str): + def read_line0(self, line_text: str, _iter_flag: str) -> None: if not "Iter: " in _iter_flag: raise ValueError("_iter_flag must contain 'Iter: '") elif not _iter_flag in line_text: @@ -59,39 +62,39 @@ def read_line0(self, line_text: str, _iter_flag: str): self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") - def is_fillings_line(self, i, line_text): + def is_fillings_line(self, i: int, line_text: str) -> bool: is_line = "FillingsUpdate" in line_text return is_line - def read_fillings_line(self, fillings_line): + def read_fillings_line(self, fillings_line: str) -> None: assert "FillingsUpdate:" in fillings_line - self.get_mu(fillings_line) - self.get_nElectrons(fillings_line) + self.set_mu(fillings_line) + self.set_nElectrons(fillings_line) if "magneticMoment" in fillings_line: - self.get_magdata(fillings_line) + self.set_magdata(fillings_line) - def is_subspaceadjust_line(self, i, line_text): + def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: is_line = "SubspaceRotationAdjust" in line_text return is_line - def read_subspaceadjust_line(self, line_text): + def read_subspaceadjust_line(self, line_text: str) -> None: self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") - def is_converged_line(self, i, line_text): + def is_converged_line(self, i: int, line_text: str) -> bool: is_line = f"{self.iter_type}: Converged" in line_text return is_line - def read_converged_line(self, line_text): + def set_converged_data(self, line_text: str) -> None: self.converged = True self.converged_reason = line_text.split("(")[1].split(")")[0] - def get_magdata(self, fillings_line): + def set_magdata(self, fillings_line: str) -> None: _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") @@ -108,17 +111,21 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: return colon_var - def get_mu(self, fillings_line): + def set_mu(self, fillings_line: str) -> None: self.mu = self._get_colon_var_t1(fillings_line, "mu: ") - def get_nElectrons(self, fillings_line): + def set_nElectrons(self, fillings_line: str) -> None: self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") class JEiters(list): + ''' + Class object for collecting and storing a series of SCF cycles done between + geometric optimization steps + ''' iter_type: str = None etype: str = None @@ -129,7 +136,7 @@ def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype self.etype = etype self.parse_text_slice(text_slice) - def parse_text_slice(self, text_slice: list[str]): + def parse_text_slice(self, text_slice: list[str]) -> None: lines_collect = [] for line_text in text_slice: if len(line_text.strip()): @@ -155,6 +162,7 @@ class JAtoms(Atoms): iter_type: str = None etype: str = None eiter_type: str = None + emin_flag: str = None # Ecomponents: dict = None elecMinData: JEiters = None @@ -173,24 +181,18 @@ class JAtoms(Atoms): @classmethod def from_text_slice(cls, text_slice: list[str], eiter_type: str = "ElecMinimize", - etype: str = "F", - iter_type: str = "IonicMinimize"): + iter_type: str = "IonicMinimize", + emin_flag: str = "---- Electronic minimization -------"): ''' Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization ''' instance = cls() instance.eiter_type = eiter_type - instance.etype = etype instance.iter_type = iter_type + instance.emin_flag = emin_flag # - line_collections = {} - for line_type in instance.line_types: - line_collections[line_type] = {"lines": [], - "collecting": False, - "collected": False} - - # + line_collections = instance.init_line_collections() for i, line in enumerate(text_slice): read_line = False for line_type in line_collections: @@ -210,48 +212,73 @@ def from_text_slice(cls, text_slice: list[str], line_collections[line_type]["lines"].append(line) break + # Ecomponents needs to be parsed before emin to set etype + instance.parse_ecomp_lines(line_collections["ecomp"]["lines"]) instance.parse_emin_lines(line_collections["emin"]["lines"]) - instance.parse_emin_lines(line_collections["emin"]["lines"]) + # Lattice must be parsed before posns/forces incase of direct coordinates + instance.parse_lattice_lines(line_collections["lattice"]["lines"]) + instance.parse_posns_lines(line_collections["posns"]["lines"]) + instance.parse_forces_lines(line_collections["forces"]["lines"]) + # Strain and stress can be parsed in any order + instance.parse_strain_lines(line_collections["strain"]["lines"]) + instance.parse_stress_lines(line_collections["stress"]["lines"]) + # Lowdin must be parsed after posns + instance.parse_lowdin_lines(line_collections["lowdin"]["lines"]) + # Opt line must be parsed after ecomp + instance.parse_opt_lines(line_collections["opt"]["lines"]) + + def init_line_collections(self) -> dict: + ''' #TODO: Move line_collections to be used as a class variable + ''' + line_collections = {} + for line_type in self.line_types: + line_collections[line_type] = {"lines": [], + "collecting": False, + "collected": False} + return line_collections - def is_emin_start_line(self, line_text): - is_line = "---- Electronic minimization -------" in line_text + def is_emin_start_line(self, line_text: str) -> bool: + is_line = self.emin_flag in line_text return is_line - def parse_emin_lines(self, emin_lines): + def parse_emin_lines(self, emin_lines: list[str]) -> None: if len(emin_lines): self.elecMinData = JEiters(emin_lines, iter_type=self.eiter_type, etype=self.etype) - def is_lattice_start_line(self, line_text): + def is_lattice_start_line(self, line_text: str) -> bool: is_line = "# Lattice vectors:" in line_text return is_line - def parse_lattice_lines(self, lattice_lines): + + def parse_lattice_lines(self, lattice_lines: list[str]) -> None: R = None if len(lattice_lines): R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) R = R.T * bohr_to_ang self.set_cell(R) + - def is_strain_start_line(self, line_text): + def is_strain_start_line(self, line_text: str) -> bool: is_line = "# Strain tensor in" in line_text return is_line - def parse_strain_lines(self, strain_lines): + + def parse_strain_lines(self, strain_lines: list[str]) -> None: ST = None if len(strain_lines): ST = self._bracket_num_list_str_of_3x3_to_nparray(strain_lines, i_start=1) ST = ST.T * 1 # Conversion factor? self.strain = ST - def is_stress_start_line(self, line_text): + def is_stress_start_line(self, line_text: str) -> bool: is_line = "# Stress tensor in" in line_text return is_line - def parse_stress_lines(self, stress_lines): + def parse_stress_lines(self, stress_lines: list[str]) -> bool: ST = None if len(stress_lines): ST = self._bracket_num_list_str_of_3x3_to_nparray(stress_lines, i_start=1) @@ -259,12 +286,12 @@ def parse_stress_lines(self, stress_lines): self.stress = ST - def is_posns_start_line(self, line_text): + def is_posns_start_line(self, line_text: str) -> bool: is_line = "# Ionic positions" in line_text return is_line - def parse_posns_lines(self, posns_lines): + def parse_posns_lines(self, posns_lines: list[str]) -> None: nAtoms = len(posns_lines) - 1 coords_type = posns_lines[0].split("positions in")[1].strip().split()[0] posns = [] @@ -282,12 +309,14 @@ def parse_posns_lines(self, posns_lines): posns *= bohr_to_ang for i in range(nAtoms): self.append(Atom(names[i], posns[i])) + - def is_forces_start_line(self, line_text): + def is_forces_start_line(self, line_text: str) -> bool: is_line = "# Forces in" in line_text return is_line - def parse_forces_lines(self, forces_lines): + + def parse_forces_lines(self, forces_lines: list[str]) -> None: nAtoms = len(forces_lines) - 1 coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0] forces = [] @@ -304,12 +333,14 @@ def parse_forces_lines(self, forces_lines): forces *= bohr_to_ang forces *= Ha_to_eV self.forces = forces + - def is_ecomponents_start_line(self, line_text): + def is_ecomp_start_line(self, line_text: str) -> bool: is_line = "# Energy components" in line_text return is_line - def parse_ecomponents_lines(self, ecomp_lines): + + def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: self.Ecomponents = {} for line in ecomp_lines: if " = " in line: @@ -322,13 +353,13 @@ def parse_ecomponents_lines(self, ecomp_lines): - def is_lowdin_start_line(self, line_text): + def is_lowdin_start_line(self, line_text: str) -> bool: is_line = "#--- Lowdin population analysis ---" in line_text return is_line - def parse_lowdin_lines(self, lowdin_lines): + def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: charges_dict = {} moments_dict = {} for line in lowdin_lines: @@ -348,17 +379,17 @@ def parse_lowdin_lines(self, lowdin_lines): self.magnetic_moments = moments - def is_charges_line(self, line_text): + def is_charges_line(self, line_text: str) -> bool: is_line = "oxidation-state" in line_text return is_line - def is_moments_line(self, line_text): + def is_moments_line(self, line_text: str) -> bool: is_line = "magnetic-moments" in line_text return is_line - def parse_lowdin_line(self, lowdin_line, lowdin_dict): + def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> dict[str, float]: tokens = [v.strip() for v in lowdin_line.strip().split()] name = tokens[2] vals = [float(x) for x in tokens[3:]] @@ -366,11 +397,12 @@ def parse_lowdin_line(self, lowdin_line, lowdin_dict): return lowdin_dict - def is_opt_start_line(self, line_text): + def is_opt_start_line(self, line_text: str) -> bool: is_line = line_text.starts_with(f"{self.iter_type}: Iter") return is_line - def parse_opt_lines(self, opt_lines): + + def parse_opt_lines(self, opt_lines: list[str]) -> None: opt_line = opt_lines[0] iter = int(self._get_colon_var_t1(opt_line, "Iter:")) self.iter = iter @@ -387,7 +419,7 @@ def parse_opt_lines(self, opt_lines): - def is_generic_start_line(self, line_text: str, line_type: str): + def is_generic_start_line(self, line_text: str, line_type: str) -> bool: ''' I am choosing to map line_type to a function this way because I've had horrible experiences with storing functions in dictionaries in the past @@ -397,7 +429,7 @@ def is_generic_start_line(self, line_text: str, line_type: str): elif line_type == "opt": return self.is_opt_start_line(line_text) elif line_type == "ecomp": - return self.is_ecomponents_start_line(line_text) + return self.is_ecomp_start_line(line_text) elif line_type == "forces": return self.is_forces_start_line(line_text) elif line_type == "posns": @@ -414,7 +446,7 @@ def is_generic_start_line(self, line_text: str, line_type: str): raise ValueError(f"Unrecognized line type {line_type}") - def collect_generic_line(self, line_text, generic_lines): + def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tuple[list[str], bool, bool]: collecting = True collected = False if not len(line_text.strip()): From 83261921478888c156a1abb431050765b29822af Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 5 Sep 2024 20:18:01 -0600 Subject: [PATCH 035/203] Moving JEiters test to test_JEiters.py --- src/atomate2/jdftx/io/JAtoms.py | 40 ++++++--- tests/jdftx/io/test_JAtoms.py | 12 +-- tests/jdftx/io/test_JEiters.py | 140 ++++++++++++++++++++++++++++++++ 3 files changed, 168 insertions(+), 24 deletions(-) create mode 100644 tests/jdftx/io/test_JEiters.py diff --git a/src/atomate2/jdftx/io/JAtoms.py b/src/atomate2/jdftx/io/JAtoms.py index 79f1a4215b..eaaf3a43cc 100644 --- a/src/atomate2/jdftx/io/JAtoms.py +++ b/src/atomate2/jdftx/io/JAtoms.py @@ -41,6 +41,9 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st instance.read_fillings_line(line_text) elif instance.is_subspaceadjust_line(i, line_text): instance.read_subspaceadjust_line(line_text) + elif instance.is_converged_line(i, line_text): + instance.read_converged_line(line_text) + return instance def is_line0(self, i: int, line_text: str) -> bool: @@ -55,7 +58,7 @@ def read_line0(self, line_text: str, _iter_flag: str) -> None: raise ValueError(f"Provided _iter_flag {_iter_flag} does not appear in provided line {line_text}") else: self.iter = self._get_colon_var_t1(line_text, "Iter: ") - self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") + self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") self.alpha = self._get_colon_var_t1(line_text, "alpha: ") self.linmin = self._get_colon_var_t1(line_text, "linmin: ") @@ -89,7 +92,7 @@ def is_converged_line(self, i: int, line_text: str) -> bool: return is_line - def set_converged_data(self, line_text: str) -> None: + def read_converged_line(self, line_text: str) -> None: self.converged = True self.converged_reason = line_text.split("(")[1].split(")")[0] @@ -112,7 +115,7 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: def set_mu(self, fillings_line: str) -> None: - self.mu = self._get_colon_var_t1(fillings_line, "mu: ") + self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV def set_nElectrons(self, fillings_line: str) -> None: @@ -128,13 +131,24 @@ class JEiters(list): ''' iter_type: str = None etype: str = None + _iter_flag: str = None - def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): - super().__init__() - self._iter_flag = f"{iter_type}: Iter:" - self.iter_type = iter_type - self.etype = etype - self.parse_text_slice(text_slice) + @classmethod + def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): + super().__init__([]) + instance = cls() + instance._iter_flag = f"{iter_type}: Iter:" + instance.iter_type = iter_type + instance.etype = etype + instance.parse_text_slice(text_slice) + return instance + + # def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): + # super().__init__() + # self._iter_flag = f"{iter_type}: Iter:" + # self.iter_type = iter_type + # self.etype = etype + # self.parse_text_slice(text_slice) def parse_text_slice(self, text_slice: list[str]) -> None: lines_collect = [] @@ -142,14 +156,14 @@ def parse_text_slice(self, text_slice: list[str]) -> None: if len(line_text.strip()): if self._iter_flag in line_text: if len(lines_collect): - self.append(JEiter()._from_lines_collect(lines_collect, self.iter_type, self.etype)) + self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) lines_collect = [] lines_collect.append(line_text) else: break - - - + if len(lines_collect): + self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) + lines_collect = [] diff --git a/tests/jdftx/io/test_JAtoms.py b/tests/jdftx/io/test_JAtoms.py index 37416851bf..8f0110592e 100644 --- a/tests/jdftx/io/test_JAtoms.py +++ b/tests/jdftx/io/test_JAtoms.py @@ -2,14 +2,4 @@ import pytest from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV - -ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" -ex_fillings_line1_known = { - "mu": 0.714406772*Ha_to_eV, - "nElectrons": 64.0, - "abs_magneticMoment": 0.00578, - "tot_magneticMoment": -0.00141 -} - - -def test_JEiter() \ No newline at end of file +from atomate2.jdftx.io.JAtoms import JEiter, JEiters, JAtoms diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py new file mode 100644 index 0000000000..8351e4c8a6 --- /dev/null +++ b/tests/jdftx/io/test_JEiters.py @@ -0,0 +1,140 @@ +from pytest import approx +import pytest +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV +from atomate2.jdftx.io.JAtoms import JEiter, JEiters, JAtoms + +ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" +ex_fillings_line1_known = { + "mu": 0.714406772*Ha_to_eV, + "nElectrons": 64.0, + "abs_magneticMoment": 0.00578, + "tot_magneticMoment": -0.00141 +} + +ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" +ex_fillings_line2_known = { + "mu": 0.814406772*Ha_to_eV, + "nElectrons": 60.0, + "abs_magneticMoment": 0.0578, + "tot_magneticMoment": -0.0141 +} + +ex_subspace_line1 = "SubspaceRotationAdjust: set factor to 0.229" +ex_subspace_line1_known = { + "subspace": 0.229 +} + +ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" +ex_subspace_line2_known = { + "subspace": 0.329 +} + +ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68" +ex_iter_line1_known = { + "iter": 6, + "E": -246.531038317370076*Ha_to_eV, + "grad_K": 6.157e-08, + "alpha": 5.534e-01, + "linmin": -4.478e-06, + "t_s": 248.68 +} + +ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076 |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06 t[s]: 48.68" +ex_iter_line2_known = { + "iter": 7, + "E": -240.531038317370076*Ha_to_eV, + "grad_K": 6.157e-07, + "alpha": 5.534e-02, + "linmin": -5.478e-06, + "t_s": 48.68 +} + +ex_conv_line2 = "ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters)." +ex_conv_line1_known = { + "converged": False, + "reason": None +} +ex_conv_line2_known = { + "converged": True, + "reason": "|Delta F|<1.000000e-07 for 2 iters" +} + +ex_lines1 = [ + ex_iter_line1, ex_fillings_line1, ex_subspace_line1 +] +ex_lines2 = [ + ex_iter_line2, ex_fillings_line2, ex_subspace_line2, ex_conv_line2 +] +ex_known1 = { + "iter": ex_iter_line1_known, + "fill": ex_fillings_line1_known, + "subspace": ex_subspace_line1_known, + "conv": ex_conv_line1_known +} + +ex_known2 = { + "iter": ex_iter_line2_known, + "fill": ex_fillings_line2_known, + "subspace": ex_subspace_line2_known, + "conv": ex_conv_line2_known +} + + +@pytest.mark.parametrize("exfill_line,exfill_known,exiter_line,exiter_known,exsubspace_line,exsubspace_known", + [(ex_fillings_line1, ex_fillings_line1_known, + ex_iter_line1, ex_iter_line1_known, + ex_subspace_line1, ex_subspace_line1_known) + ]) +def test_JEiter(exfill_line: str, exfill_known: dict[str, float], + exiter_line: str, exiter_known: dict[str, float], + exsubspace_line: str, exsubspace_known: dict[str, float], + etype: str = "F", eitertype = "ElecMinimize"): + ex_lines_collect = [exiter_line, exfill_line, exsubspace_line] + jei = JEiter._from_lines_collect(ex_lines_collect, eitertype, etype) + assert exfill_known["mu"] == approx(jei.mu) + assert exfill_known["nElectrons"] == approx(jei.nElectrons) + assert exfill_known["abs_magneticMoment"] == approx(jei.abs_magneticMoment) + assert exfill_known["tot_magneticMoment"] == approx(jei.tot_magneticMoment) + # + assert exiter_known["iter"] == jei.iter + assert exiter_known["E"] == approx(jei.E) + assert exiter_known["grad_K"] == approx(jei.grad_K) + assert exiter_known["alpha"] == approx(jei.alpha) + assert exiter_known["linmin"] == approx(jei.linmin) + assert exiter_known["t_s"] == approx(jei.t_s) + # + assert exsubspace_known["subspace"] == approx(jei.subspaceRotationAdjust) + # + assert not jei.converged + assert jei.converged_reason is None + + +@pytest.mark.parametrize("ex_lines,ex_knowns", + [([ex_lines1, ex_lines2], [ex_known1, ex_known2]) + ]) +def test_JEiters(ex_lines: list[list[str]], ex_knowns: list[dict], + etype: str = "F", eitertype = "ElecMinimize"): + text_slice = [] + for exl in ex_lines: + text_slice += exl + jeis = JEiters.from_text_slice(text_slice, iter_type=eitertype, etype=etype) + for i in range(len(ex_lines)): + assert ex_knowns[i]["fill"]["mu"] == approx(jeis[i].mu) + assert ex_knowns[i]["fill"]["nElectrons"] == approx(jeis[i].nElectrons) + assert ex_knowns[i]["fill"]["abs_magneticMoment"] == approx(jeis[i].abs_magneticMoment) + assert ex_knowns[i]["fill"]["tot_magneticMoment"] == approx(jeis[i].tot_magneticMoment) + # + assert ex_knowns[i]["iter"]["iter"] == jeis[i].iter + assert ex_knowns[i]["iter"]["E"] == approx(jeis[i].E) + assert ex_knowns[i]["iter"]["grad_K"] == approx(jeis[i].grad_K) + assert ex_knowns[i]["iter"]["alpha"] == approx(jeis[i].alpha) + assert ex_knowns[i]["iter"]["linmin"] == approx(jeis[i].linmin) + assert ex_knowns[i]["iter"]["t_s"] == approx(jeis[i].t_s) + # + assert ex_knowns[i]["subspace"]["subspace"] == approx(jeis[i].subspaceRotationAdjust) + # + assert ex_knowns[i]["conv"]["converged"] == jeis[i].converged + assert ex_knowns[i]["conv"]["reason"] == jeis[i].converged_reason + + From ac838ea3c9bd2b82a170535792b65c6387f886b6 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 5 Sep 2024 20:46:21 -0600 Subject: [PATCH 036/203] taking a leap of faith on forces units --- src/atomate2/jdftx/io/JAtoms.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JAtoms.py b/src/atomate2/jdftx/io/JAtoms.py index eaaf3a43cc..2c8f352ed8 100644 --- a/src/atomate2/jdftx/io/JAtoms.py +++ b/src/atomate2/jdftx/io/JAtoms.py @@ -344,7 +344,7 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: # (since self.cell is in Ang, and I need the forces in eV/ang, how # would you convert forces from direct coordinates into cartesian?) else: - forces *= bohr_to_ang + forces *= 1/bohr_to_ang forces *= Ha_to_eV self.forces = forces From 8a1f8cfdaacd4ece36d3e9973f9b97f378b42503 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 13:49:36 -0600 Subject: [PATCH 037/203] Staging to pour one out for JAtoms --- .../jdftx/io/{JAtoms.py => JStructure.py} | 21 +++++++++---------- 1 file changed, 10 insertions(+), 11 deletions(-) rename src/atomate2/jdftx/io/{JAtoms.py => JStructure.py} (98%) diff --git a/src/atomate2/jdftx/io/JAtoms.py b/src/atomate2/jdftx/io/JStructure.py similarity index 98% rename from src/atomate2/jdftx/io/JAtoms.py rename to src/atomate2/jdftx/io/JStructure.py index 2c8f352ed8..029c53bb3a 100644 --- a/src/atomate2/jdftx/io/JAtoms.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -1,5 +1,5 @@ -from ase import Atoms, Atom from pymatgen.core.units import bohr_to_ang, Ha_to_eV +from pymatgen.core.structure import Structure from dataclasses import dataclass from typing import Optional, List import numpy as np @@ -166,12 +166,11 @@ def parse_text_slice(self, text_slice: list[str]) -> None: lines_collect = [] - -@dataclass -class JAtoms(Atoms): +dataclass +class JStructure(Structure): ''' - A mutant of the ase Atoms class for flexiblity in holding JDFTx optimization data + A mutant of the ase Structure class for flexiblity in holding JDFTx optimization data ''' iter_type: str = None etype: str = None @@ -201,6 +200,7 @@ def from_text_slice(cls, text_slice: list[str], Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization ''' + super.__init__() instance = cls() instance.eiter_type = eiter_type instance.iter_type = iter_type @@ -241,6 +241,8 @@ def from_text_slice(cls, text_slice: list[str], # Opt line must be parsed after ecomp instance.parse_opt_lines(line_collections["opt"]["lines"]) + return instance + def init_line_collections(self) -> dict: ''' #TODO: Move line_collections to be used as a class variable ''' @@ -272,7 +274,7 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: if len(lattice_lines): R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) R = R.T * bohr_to_ang - self.set_cell(R) + self.lattice = R def is_strain_start_line(self, line_text: str) -> bool: @@ -322,7 +324,7 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: else: posns *= bohr_to_ang for i in range(nAtoms): - self.append(Atom(names[i], posns[i])) + self.append(species=names[i], position=posns[i]) def is_forces_start_line(self, line_text: str) -> bool: @@ -491,8 +493,5 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) return colon_var - - - - + \ No newline at end of file From f3d53cdc4beda83e291b6fb9808810830191e14b Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 15:32:43 -0600 Subject: [PATCH 038/203] Restructuring for convergence info to only be held be JEiters, not an individual JEiter --- src/atomate2/jdftx/io/JStructure.py | 54 ++++++++++++++++------------- 1 file changed, 30 insertions(+), 24 deletions(-) diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 029c53bb3a..401d8a231f 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -1,5 +1,5 @@ from pymatgen.core.units import bohr_to_ang, Ha_to_eV -from pymatgen.core.structure import Structure +from pymatgen.core.structure import Structure, Lattice from dataclasses import dataclass from typing import Optional, List import numpy as np @@ -140,7 +140,13 @@ def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", instance._iter_flag = f"{iter_type}: Iter:" instance.iter_type = iter_type instance.etype = etype - instance.parse_text_slice(text_slice) + # Remove fat from the top of the slice + i_start = 0 + for i, line_text in enumerate(text_slice): + if instance._iter_flag in line_text: + i_start = i + break + instance.parse_text_slice(text_slice[i_start:]) return instance # def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): @@ -200,8 +206,7 @@ def from_text_slice(cls, text_slice: list[str], Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization ''' - super.__init__() - instance = cls() + instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) instance.eiter_type = eiter_type instance.iter_type = iter_type instance.emin_flag = emin_flag @@ -261,7 +266,7 @@ def is_emin_start_line(self, line_text: str) -> bool: def parse_emin_lines(self, emin_lines: list[str]) -> None: if len(emin_lines): - self.elecMinData = JEiters(emin_lines, iter_type=self.eiter_type, etype=self.etype) + self.elecMinData = JEiters.from_text_slice(emin_lines, iter_type=self.eiter_type, etype=self.etype) def is_lattice_start_line(self, line_text: str) -> bool: @@ -274,7 +279,7 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: if len(lattice_lines): R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) R = R.T * bohr_to_ang - self.lattice = R + self.lattice= Lattice(R) def is_strain_start_line(self, line_text: str) -> bool: @@ -320,11 +325,11 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: posns.append(posn) posns = np.array(posns) if coords_type != "cartesian": - posns = np.dot(posns, self.cell) + posns = np.dot(posns, self.lattice.matrix) else: posns *= bohr_to_ang for i in range(nAtoms): - self.append(species=names[i], position=posns[i]) + self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) def is_forces_start_line(self, line_text: str) -> bool: @@ -342,7 +347,7 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: forces.append(force) forces = np.array(forces) if coords_type != "cartesian": - forces = np.dot(forces, self.cell) # TODO: Double check this conversion + forces = np.dot(forces, self.lattice.matrix) # TODO: Double check this conversion # (since self.cell is in Ang, and I need the forces in eV/ang, how # would you convert forces from direct coordinates into cartesian?) else: @@ -383,7 +388,7 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: charges_dict = self.parse_lowdin_line(line, charges_dict) elif self.is_moments_line(line): moments_dict = self.parse_lowdin_line(line, moments_dict) - names = self.get_chemical_symbols() + names = self.species charges = np.zeros(len(names)) moments = np.zeros(len(names)) for el in charges_dict: @@ -414,24 +419,25 @@ def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> def is_opt_start_line(self, line_text: str) -> bool: - is_line = line_text.starts_with(f"{self.iter_type}: Iter") + is_line = line_text.startswith(f"{self.iter_type}: Iter") return is_line def parse_opt_lines(self, opt_lines: list[str]) -> None: - opt_line = opt_lines[0] - iter = int(self._get_colon_var_t1(opt_line, "Iter:")) - self.iter = iter - E = self._get_colon_var_t1(opt_line, self.etype) - self.E = E * Ha_to_eV - grad_K = self._get_colon_var_t1(opt_line, "|grad|_K: ") - self.grad_K = grad_K - alpha = self._get_colon_var_t1(opt_line, "alpha: ") - self.alpha = alpha - linmin = self._get_colon_var_t1(opt_line, "linmin: ") - self.linmin = linmin - t_s = self._get_colon_var_t1(opt_line, "t[s]: ") - self.t_s = t_s + if len(opt_lines): + opt_line = opt_lines[0] + iter = int(self._get_colon_var_t1(opt_line, "Iter:")) + self.iter = iter + E = self._get_colon_var_t1(opt_line, self.etype) + self.E = E * Ha_to_eV + grad_K = self._get_colon_var_t1(opt_line, "|grad|_K: ") + self.grad_K = grad_K + alpha = self._get_colon_var_t1(opt_line, "alpha: ") + self.alpha = alpha + linmin = self._get_colon_var_t1(opt_line, "linmin: ") + self.linmin = linmin + t_s = self._get_colon_var_t1(opt_line, "t[s]: ") + self.t_s = t_s From 984dd3305b2d293f408f28de8ac65884692e5826 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 15:33:31 -0600 Subject: [PATCH 039/203] Restructuring for convergence info to only be held by JEiters, not an individual JEiter --- src/atomate2/jdftx/io/JStructure.py | 57 ++++++++++++++++++----------- 1 file changed, 36 insertions(+), 21 deletions(-) diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 401d8a231f..5fe3e48917 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -45,6 +45,18 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st instance.read_converged_line(line_text) return instance + def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: + is_line = _iter_flag in line_text + return is_line + + def read_iter_line(self, line_text: str) -> None: + self.iter = self._get_colon_var_t1(line_text, "Iter: ") + self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV + self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") + self.alpha = self._get_colon_var_t1(line_text, "alpha: ") + self.linmin = self._get_colon_var_t1(line_text, "linmin: ") + self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") + def is_line0(self, i: int, line_text: str) -> bool: is_line = i == 0 @@ -87,15 +99,6 @@ def read_subspaceadjust_line(self, line_text: str) -> None: self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") - def is_converged_line(self, i: int, line_text: str) -> bool: - is_line = f"{self.iter_type}: Converged" in line_text - return is_line - - - def read_converged_line(self, line_text: str) -> None: - self.converged = True - self.converged_reason = line_text.split("(")[1].split(")")[0] - def set_magdata(self, fillings_line: str) -> None: _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() @@ -132,6 +135,8 @@ class JEiters(list): iter_type: str = None etype: str = None _iter_flag: str = None + converged: bool = False + converged_Reason: str = None @classmethod def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): @@ -140,13 +145,7 @@ def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", instance._iter_flag = f"{iter_type}: Iter:" instance.iter_type = iter_type instance.etype = etype - # Remove fat from the top of the slice - i_start = 0 - for i, line_text in enumerate(text_slice): - if instance._iter_flag in line_text: - i_start = i - break - instance.parse_text_slice(text_slice[i_start:]) + instance.parse_text_slice(text_slice) return instance # def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): @@ -158,18 +157,34 @@ def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", def parse_text_slice(self, text_slice: list[str]) -> None: lines_collect = [] + _iter_flag = f"{self.iter_type}: Iter:" for line_text in text_slice: if len(line_text.strip()): - if self._iter_flag in line_text: - if len(lines_collect): - self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) - lines_collect = [] - lines_collect.append(line_text) + if _iter_flag in line_text: + lines_collect.append(line_text) + self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) + lines_collect = [] else: break if len(lines_collect): self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) lines_collect = [] + + + def parse_ending_lines(self, ending_lines: list[str]) -> None: + for line in ending_lines: + if self.is_converged_line(line): + self.read_converged_line(line) + + + def is_converged_line(self, i: int, line_text: str) -> bool: + is_line = f"{self.iter_type}: Converged" in line_text + return is_line + + + def read_converged_line(self, line_text: str) -> None: + self.converged = True + self.converged_reason = line_text.split("(")[1].split(")")[0].strip() From 201b202e95d67ff3046a0dc6849af8ca42fc0e2c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 16:26:20 -0600 Subject: [PATCH 040/203] Can't think of anything else to test for this suite of classes --- src/atomate2/jdftx/io/JStructure.py | 68 ++++++-------- tests/jdftx/io/test_JAtoms.py | 36 +++++++ tests/jdftx/io/test_JEiters.py | 22 +---- tests/jdftx/io/test_JStructure.py | 140 ++++++++++++++++++++++++++++ 4 files changed, 207 insertions(+), 59 deletions(-) create mode 100644 tests/jdftx/io/test_JStructure.py diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 5fe3e48917..3db89e3ad2 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -28,6 +28,7 @@ class JEiter(): converged: bool = False converged_reason: str = None + @classmethod def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): instance = cls() @@ -35,14 +36,12 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st instance.etype = etype _iter_flag = f"{iter_type}: Iter: " for i, line_text in enumerate(lines_collect): - if instance.is_line0(i, line_text): - instance.read_line0(line_text, _iter_flag) + if instance.is_iter_line(i, line_text, _iter_flag): + instance.read_iter_line(line_text) elif instance.is_fillings_line(i, line_text): instance.read_fillings_line(line_text) elif instance.is_subspaceadjust_line(i, line_text): instance.read_subspaceadjust_line(line_text) - elif instance.is_converged_line(i, line_text): - instance.read_converged_line(line_text) return instance def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: @@ -58,25 +57,6 @@ def read_iter_line(self, line_text: str) -> None: self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") - def is_line0(self, i: int, line_text: str) -> bool: - is_line = i == 0 - return is_line - - - def read_line0(self, line_text: str, _iter_flag: str) -> None: - if not "Iter: " in _iter_flag: - raise ValueError("_iter_flag must contain 'Iter: '") - elif not _iter_flag in line_text: - raise ValueError(f"Provided _iter_flag {_iter_flag} does not appear in provided line {line_text}") - else: - self.iter = self._get_colon_var_t1(line_text, "Iter: ") - self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV - self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") - self.alpha = self._get_colon_var_t1(line_text, "alpha: ") - self.linmin = self._get_colon_var_t1(line_text, "linmin: ") - self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") - - def is_fillings_line(self, i: int, line_text: str) -> bool: is_line = "FillingsUpdate" in line_text return is_line @@ -160,20 +140,20 @@ def parse_text_slice(self, text_slice: list[str]) -> None: _iter_flag = f"{self.iter_type}: Iter:" for line_text in text_slice: if len(line_text.strip()): + lines_collect.append(line_text) if _iter_flag in line_text: - lines_collect.append(line_text) self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) lines_collect = [] else: break if len(lines_collect): - self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) + self.parse_ending_lines(lines_collect) lines_collect = [] - + def parse_ending_lines(self, ending_lines: list[str]) -> None: - for line in ending_lines: - if self.is_converged_line(line): + for i, line in enumerate(ending_lines): + if self.is_converged_line(i, line): self.read_converged_line(line) @@ -221,7 +201,10 @@ def from_text_slice(cls, text_slice: list[str], Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization ''' + instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) + if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + iter_type = instance.correct_iter_type(iter_type) instance.eiter_type = eiter_type instance.iter_type = iter_type instance.emin_flag = emin_flag @@ -263,6 +246,14 @@ def from_text_slice(cls, text_slice: list[str], return instance + def correct_iter_type(self, iter_type): + if "lattice" in iter_type.lower(): + iter_type = "LatticeMinimize" + elif "ionic" in iter_type.lower(): + iter_type = "IonicMinimize" + return iter_type + + def init_line_collections(self) -> dict: ''' #TODO: Move line_collections to be used as a class variable ''' @@ -308,6 +299,7 @@ def parse_strain_lines(self, strain_lines: list[str]) -> None: ST = self._bracket_num_list_str_of_3x3_to_nparray(strain_lines, i_start=1) ST = ST.T * 1 # Conversion factor? self.strain = ST + def is_stress_start_line(self, line_text: str) -> bool: is_line = "# Stress tensor in" in line_text @@ -329,7 +321,7 @@ def is_posns_start_line(self, line_text: str) -> bool: def parse_posns_lines(self, posns_lines: list[str]) -> None: nAtoms = len(posns_lines) - 1 - coords_type = posns_lines[0].split("positions in")[1].strip().split()[0] + coords_type = posns_lines[0].split("positions in")[1].strip().split()[0].strip() posns = [] names = [] for i in range(nAtoms): @@ -339,7 +331,7 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: names.append(name) posns.append(posn) posns = np.array(posns) - if coords_type != "cartesian": + if coords_type.lower() != "cartesian": posns = np.dot(posns, self.lattice.matrix) else: posns *= bohr_to_ang @@ -354,14 +346,14 @@ def is_forces_start_line(self, line_text: str) -> bool: def parse_forces_lines(self, forces_lines: list[str]) -> None: nAtoms = len(forces_lines) - 1 - coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0] + coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0].strip() forces = [] for i in range(nAtoms): line = forces_lines[i+1] force = np.array([float(x.strip()) for x in line.split()[2:5]]) forces.append(force) forces = np.array(forces) - if coords_type != "cartesian": + if coords_type.lower() != "cartesian": forces = np.dot(forces, self.lattice.matrix) # TODO: Double check this conversion # (since self.cell is in Ang, and I need the forces in eV/ang, how # would you convert forces from direct coordinates into cartesian?) @@ -383,17 +375,15 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: lsplit = line.split(" = ") key = lsplit[0].strip() val = float(lsplit[1].strip()) - self.Ecomponents[key] = val + self.Ecomponents[key] = val * Ha_to_eV if self.etype is None: self.etype = key - def is_lowdin_start_line(self, line_text: str) -> bool: is_line = "#--- Lowdin population analysis ---" in line_text return is_line - def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: charges_dict = {} @@ -403,7 +393,7 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: charges_dict = self.parse_lowdin_line(line, charges_dict) elif self.is_moments_line(line): moments_dict = self.parse_lowdin_line(line, moments_dict) - names = self.species + names = [s.name for s in self.species] charges = np.zeros(len(names)) moments = np.zeros(len(names)) for el in charges_dict: @@ -434,7 +424,7 @@ def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> def is_opt_start_line(self, line_text: str) -> bool: - is_line = line_text.startswith(f"{self.iter_type}: Iter") + is_line = f"{self.iter_type}:" in line_text and f"Iter:" in line_text return is_line @@ -443,7 +433,7 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: opt_line = opt_lines[0] iter = int(self._get_colon_var_t1(opt_line, "Iter:")) self.iter = iter - E = self._get_colon_var_t1(opt_line, self.etype) + E = self._get_colon_var_t1(opt_line, f"{self.etype}:") self.E = E * Ha_to_eV grad_K = self._get_colon_var_t1(opt_line, "|grad|_K: ") self.grad_K = grad_K @@ -454,7 +444,6 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: t_s = self._get_colon_var_t1(opt_line, "t[s]: ") self.t_s = t_s - def is_generic_start_line(self, line_text: str, line_type: str) -> bool: ''' I am choosing to map line_type to a function this way because @@ -504,6 +493,7 @@ def _bracket_num_list_str_of_3x3_to_nparray(self, lines: list[str], i_start=0) - out[i,:] += self._bracket_num_list_str_of_3_to_nparray(lines[i+i_start]) return out + def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: ''' Reads a float from an elec minimization line assuming value appears as diff --git a/tests/jdftx/io/test_JAtoms.py b/tests/jdftx/io/test_JAtoms.py index 8f0110592e..bec05f2449 100644 --- a/tests/jdftx/io/test_JAtoms.py +++ b/tests/jdftx/io/test_JAtoms.py @@ -3,3 +3,39 @@ from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV from atomate2.jdftx.io.JAtoms import JEiter, JEiters, JAtoms +from pathlib import Path +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +import numpy as np + + +ex_files_dir = Path(__file__).parents[0] / "example_files" +ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" +ex_slice1 = [] +with open(ex_slice_fname1, "r") as f: + for line in f: + ex_slice1.append(line) +ex_slice1_known = { + "mu0": 0.713855355*Ha_to_eV, + "mu-1": +0.703866408*Ha_to_eV, + "E0": -246.455370884127575*Ha_to_eV, + "E-1": -246.531007900240667*Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "cell_00": 6.16844*bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06, + "nAtoms": 8, + "posn0": np.array(0.000011000000000,2.394209000000000,1.474913000000000)*bohr_to_ang, + "force0": np.array(0.000003219385226,0.000024941936105,-0.000004667309539)*Ha_to_eV/bohr_to_ang +} + +@pytest.mark.parametrize("eslice,eknowns", + [(ex_slice1, ex_slice1_known) + ]) +def test_JAtoms(eslice: list[str], eknowns: dict): + jat = JAtoms.from_text_slice(eslice) + assert jat.elecMinData[0].mu == approx(eknowns["mu0"]) + + + diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py index 8351e4c8a6..7d94cef38e 100644 --- a/tests/jdftx/io/test_JEiters.py +++ b/tests/jdftx/io/test_JEiters.py @@ -2,7 +2,7 @@ import pytest from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JAtoms import JEiter, JEiters, JAtoms +from atomate2.jdftx.io.JStructure import JEiter, JEiters ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" ex_fillings_line1_known = { @@ -50,34 +50,23 @@ "t_s": 48.68 } -ex_conv_line2 = "ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters)." -ex_conv_line1_known = { - "converged": False, - "reason": None -} -ex_conv_line2_known = { - "converged": True, - "reason": "|Delta F|<1.000000e-07 for 2 iters" -} ex_lines1 = [ ex_iter_line1, ex_fillings_line1, ex_subspace_line1 ] ex_lines2 = [ - ex_iter_line2, ex_fillings_line2, ex_subspace_line2, ex_conv_line2 + ex_iter_line2, ex_fillings_line2, ex_subspace_line2 ] ex_known1 = { "iter": ex_iter_line1_known, "fill": ex_fillings_line1_known, "subspace": ex_subspace_line1_known, - "conv": ex_conv_line1_known } ex_known2 = { "iter": ex_iter_line2_known, "fill": ex_fillings_line2_known, "subspace": ex_subspace_line2_known, - "conv": ex_conv_line2_known } @@ -105,10 +94,6 @@ def test_JEiter(exfill_line: str, exfill_known: dict[str, float], assert exiter_known["t_s"] == approx(jei.t_s) # assert exsubspace_known["subspace"] == approx(jei.subspaceRotationAdjust) - # - assert not jei.converged - assert jei.converged_reason is None - @pytest.mark.parametrize("ex_lines,ex_knowns", [([ex_lines1, ex_lines2], [ex_known1, ex_known2]) @@ -133,8 +118,5 @@ def test_JEiters(ex_lines: list[list[str]], ex_knowns: list[dict], assert ex_knowns[i]["iter"]["t_s"] == approx(jeis[i].t_s) # assert ex_knowns[i]["subspace"]["subspace"] == approx(jeis[i].subspaceRotationAdjust) - # - assert ex_knowns[i]["conv"]["converged"] == jeis[i].converged - assert ex_knowns[i]["conv"]["reason"] == jeis[i].converged_reason diff --git a/tests/jdftx/io/test_JStructure.py b/tests/jdftx/io/test_JStructure.py new file mode 100644 index 0000000000..0e869f73e4 --- /dev/null +++ b/tests/jdftx/io/test_JStructure.py @@ -0,0 +1,140 @@ +from pytest import approx +import pytest +from pymatgen.core.units import Ha_to_eV +from atomate2.jdftx.io.JStructure import JStructure +from pathlib import Path +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +import numpy as np + + +ex_files_dir = Path(__file__).parents[0] / "example_files" +# +ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" +ex_slice1 = [] +with open(ex_slice_fname1, "r") as f: + for line in f: + ex_slice1.append(line) +ex_slice1_known = { + "iter": 0, + "etype": "F", + "E": -246.5310079002406667*Ha_to_eV, + "Eewald": -214.6559882144248945*Ha_to_eV, + "EH": 28.5857387723713110*Ha_to_eV, + "Eloc": -40.1186842665999635*Ha_to_eV, + "Enl": -69.0084493129606642*Ha_to_eV, + "EvdW": -0.1192533377321287*Ha_to_eV, + "Exc": -90.7845534796796727*Ha_to_eV, + "Exc_core": 50.3731883713289008*Ha_to_eV, + "KE": 89.1972709081141488*Ha_to_eV, + "Etot": -246.5307305595829348*Ha_to_eV, + "TS": 0.0002773406577414*Ha_to_eV, + "F": -246.5310079002406667*Ha_to_eV, + # + "mu0": 0.713855355*Ha_to_eV, + "mu-1": 0.703866408*Ha_to_eV, + "E0": -246.455370884127575*Ha_to_eV, + "E-1": -246.531007900240667*Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "conv": True, + "cell_00": 6.16844*bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06, + "nAtoms": 8, + "posn0": np.array([0.000011000000000,2.394209000000000,1.474913000000000])*bohr_to_ang, + "force0": np.array([0.000003219385226,0.000024941936105,-0.000004667309539])*(Ha_to_eV/bohr_to_ang), + "posn-1": np.array([0.000007000000000,9.175312000000002,4.423851000000000])*bohr_to_ang, + "force-1": np.array([0.000000021330734,-0.000015026361853,-0.000010315177459])*(Ha_to_eV/bohr_to_ang), + "ox0": 0.048, + "mag0": 0.000, + "ox-1": -0.034, + "mag-1": 0.000, +} +# +ex_slice_fname2 = ex_files_dir / "ex_text_slice_forJAtoms_latmin2" +ex_slice2 = [] +with open(ex_slice_fname2, "r") as f: + for line in f: + ex_slice2.append(line) +ex_slice2_known = { + "iter": 9, + "etype": "F", + "E": -246.5310079002406667*Ha_to_eV, + "Eewald": -214.6559882144248945*Ha_to_eV, + "EH": 28.5857387723713110*Ha_to_eV, + "Eloc": -40.1186842665999635*Ha_to_eV, + "Enl": -69.0084493129606642*Ha_to_eV, + "EvdW": -0.1192533377321287*Ha_to_eV, + "Exc": -90.7845534796796727*Ha_to_eV, + "Exc_core": 50.3731883713289008*Ha_to_eV, + "KE": 89.1972709081141488*Ha_to_eV, + "Etot": -246.5307305595829348*Ha_to_eV, + "TS": 0.0002773406577414*Ha_to_eV, + "F": -246.5310079002406667*Ha_to_eV, + # + "mu0": 1.713855355*Ha_to_eV, + "mu-1": 0.703866408*Ha_to_eV, + "E0": -246.455370884127575*Ha_to_eV, + "E-1": -246.531007900240667*Ha_to_eV, + "nEminSteps": 18, + "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", + "conv": True, + "cell_00": 6.16844*bohr_to_ang, + "strain_00": 10.0, + "stress_00": -1.69853e-06, + "nAtoms": 8, + "posn0": np.array([0.000011000000000,2.394209000000000,1.474913000000000])*bohr_to_ang, + "force0": np.array([0.000003219385226,0.000024941936105,-0.000004667309539])*(Ha_to_eV/bohr_to_ang), + "posn-1": np.array([0.000007000000000,9.175312000000002,4.423851000000000])*bohr_to_ang, + "force-1": np.array([0.000000021330734,-0.000015026361853,-0.000010315177459])*(Ha_to_eV/bohr_to_ang), + "ox0": 0.048, + "mag0": 0.000, + "ox-1": -0.034, + "mag-1": 0.100, +} + +@pytest.mark.parametrize("eslice,eknowns", + [(ex_slice1, ex_slice1_known), + (ex_slice2, ex_slice2_known) + ]) +def test_JStructure(eslice: list[str], eknowns: dict): + jst = JStructure.from_text_slice(eslice, iter_type="lattice") + assert jst.iter == eknowns["iter"] + assert jst.etype == eknowns["etype"] + assert jst.E == approx(eknowns["E"]) + assert jst.Ecomponents["Eewald"] == approx(eknowns["Eewald"]) + assert jst.Ecomponents["EH"] == approx(eknowns["EH"]) + assert jst.Ecomponents["Eloc"] == approx(eknowns["Eloc"]) + assert jst.Ecomponents["Enl"] == approx(eknowns["Enl"]) + assert jst.Ecomponents["EvdW"] == approx(eknowns["EvdW"]) + assert jst.Ecomponents["Exc"] == approx(eknowns["Exc"]) + assert jst.Ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) + assert jst.Ecomponents["KE"] == approx(eknowns["KE"]) + assert jst.Ecomponents["Etot"] == approx(eknowns["Etot"]) + assert jst.Ecomponents["TS"] == approx(eknowns["TS"]) + assert jst.Ecomponents["F"] == approx(eknowns["F"]) + assert jst.elecMinData[0].mu == approx(eknowns["mu0"]) + assert jst.elecMinData[-1].mu == approx(eknowns["mu-1"]) + assert jst.elecMinData[0].E == approx(eknowns["E0"]) + assert jst.elecMinData[-1].E == approx(eknowns["E-1"]) + assert len(jst.elecMinData) == eknowns["nEminSteps"] + assert len(jst.forces) == eknowns["nAtoms"] + assert len(jst.cart_coords) == eknowns["nAtoms"] + assert jst.elecMinData.converged_reason == eknowns["EconvReason"] + assert jst.elecMinData.converged == eknowns["conv"] + assert jst.lattice.matrix[0,0] == approx(eknowns["cell_00"]) + assert jst.strain[0,0] == approx(eknowns["strain_00"]) + assert jst.stress[0,0] == approx(eknowns["stress_00"]) + for i in range(3): + assert jst.cart_coords[0][i] == approx(eknowns["posn0"][i]) + assert jst.forces[0][i] == approx(eknowns["force0"][i]) + assert jst.cart_coords[-1][i] == approx(eknowns["posn-1"][i]) + assert jst.forces[-1][i] == approx(eknowns["force-1"][i]) + assert jst.charges[0] == approx(eknowns["ox0"]) + assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) + assert jst.charges[-1] == approx(eknowns["ox-1"]) + assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) + + + From 24ed025723cdddcdbcdb8f342958d7a63d165f56 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 17:08:44 -0600 Subject: [PATCH 041/203] Adding to eventually replace read_file to remove io time spent on analyzing an irrelevant out file slice --- src/atomate2/jdftx/io/JDFTXOutfile.py | 45 +++++++++++++++++++-------- 1 file changed, 32 insertions(+), 13 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index e841337a1c..3e2687be37 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -41,6 +41,23 @@ def read_file(file_name: str) -> list[str]: text = f.readlines() return text + +@check_file_exists +def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: + ''' + Read slice of out file into a list of str + + Args: + filename: name of file to read + out_slice_idx: index of output slice to read + ''' + with open(file_name, 'r') as f: + _text = f.readlines() + start_lines = get_start_lines(text, add_end=True) + text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] + return text + + def find_key(key_input, tempfile): ''' Finds last instance of key in output file. @@ -172,19 +189,21 @@ class JDFTXOutfile(ClassPrintFormatter): trajectory_ecomponents: list[dict] = None is_converged: bool = None #TODO implement this - def _get_start_lines(text:str, start_key: Optional[str]="*************** JDFTx"): - ''' - Get the line numbers corresponding to the beginning of seperate JDFTx calculations - (in case of multiple calculations appending the same out file) - - Args: - text: output of read_file for out file - ''' - start_lines = [] - for i, line in enumerate(text): - if start_key in line: - start_lines.append(i) - return start_lines + # def _get_start_lines(self, text:str, start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: + # ''' + # Get the line numbers corresponding to the beginning of seperate JDFTx calculations + # (in case of multiple calculations appending the same out file) + + # Args: + # text: output of read_file for out file + # ''' + # start_lines = [] + # for i, line in enumerate(text): + # if start_key in line: + # start_lines.append(i) + # if add_end: + # start_lines.append(i) + # return start_lines def _get_prefix(text: str) -> str: ''' From 736ab928b7ac0f0baf64a2f6f4a3c26105d4cb08 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 17:09:36 -0600 Subject: [PATCH 042/203] Adding JStructures class super to List to be a list of JStructure --- src/atomate2/jdftx/io/JStructure.py | 58 +- .../io/example_files/ex_out_slice_latmin | 1181 +++++++++++++++++ .../ex_text_slice_forJAtoms_latmin | 136 ++ .../ex_text_slice_forJAtoms_latmin2 | 136 ++ 4 files changed, 1509 insertions(+), 2 deletions(-) create mode 100644 tests/jdftx/io/example_files/ex_out_slice_latmin create mode 100644 tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin create mode 100644 tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 3db89e3ad2..4eb6710ba0 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -168,7 +168,7 @@ def read_converged_line(self, line_text: str) -> None: -dataclass +@dataclass class JStructure(Structure): ''' A mutant of the ase Structure class for flexiblity in holding JDFTx optimization data @@ -505,4 +505,58 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: return colon_var - \ No newline at end of file +@dataclass +class JStructures(list): + + out_slice_start_flag = "-------- Electronic minimization -----------" + iter_type: str = None + + + @classmethod + def from_out_slice(cls, out_slice: list[str]): + super().__init__([]) + instance = cls() + start_idx = instance.get_start_idx(out_slice) + instance.parse_out_slice(out_slice[start_idx:]) + + def get_start_idx(self, out_slice: list[str]) -> int: + for i, line in enumerate(out_slice): + if "# Energy components" in line: + return i + return + + + def is_lowdin_start_line(self, line_text: str) -> bool: + is_line = "#--- Lowdin population analysis ---" in line_text + return is_line + + + def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: + ''' + Returns a list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization) + ''' + bounds_list = [] + bounds = None + end_started = False + for i, line in enumerate(out_slice): + if not end_started: + if self.out_slice_start_flag in line: + bounds = [i] + elif bounds is None: + if self.is_lowdin_start_line(line): + end_started = True + elif not bounds is None: + if not len(line.strip()): + bounds.append(i) + bounds_list.append(bounds) + bounds = None + end_started = False + return bounds_list + + def parse_out_slice(self, out_slice: list[str]) -> None: + out_bounds = self.get_step_bounds(out_slice) + for bounds in out_bounds: + self.append(JStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], + iter_type=self.iter_type)) + \ No newline at end of file diff --git a/tests/jdftx/io/example_files/ex_out_slice_latmin b/tests/jdftx/io/example_files/ex_out_slice_latmin new file mode 100644 index 0000000000..b6ba885c5f --- /dev/null +++ b/tests/jdftx/io/example_files/ex_out_slice_latmin @@ -0,0 +1,1181 @@ +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:55:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.44 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.07 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total +PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total +PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total +PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total +PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total +PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total +PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total +PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total +PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total +PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB diff --git a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin new file mode 100644 index 0000000000..4068475c56 --- /dev/null +++ b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin @@ -0,0 +1,136 @@ + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 10.0 0 0 ] +[ 0.000 0 0 ] +[ 2.0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + diff --git a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 new file mode 100644 index 0000000000..ac033d80ac --- /dev/null +++ b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 @@ -0,0 +1,136 @@ + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +1.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 10.0 0 0 ] +[ 0.000 0 0 ] +[ 2.0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 9 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.100 + From 63fe2827eaafa80ee837839d1806ea5028fe01a7 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 18:17:02 -0600 Subject: [PATCH 043/203] Fixing super init --- src/atomate2/jdftx/io/JStructure.py | 89 +++++++++++++++++++++-------- 1 file changed, 66 insertions(+), 23 deletions(-) diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 4eb6710ba0..8382deac27 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -190,8 +190,18 @@ class JStructure(Structure): linmin: float = None t_s: float = None # + geom_converged: bool = False + geom_converged_reason: str = None + # line_types = ["emin", "lattice", "strain", "stress", "posns", "forces", "ecomp", "lowdin", "opt"] + def __init__(self, lattice: np.ndarray, species: list[str], coords: list[np.ndarray], site_properties: dict[str, list]): + super().__init__(lattice=lattice, species=species, coords=coords, site_properties=site_properties) + # self.lattice = lattice + # self.species = species + # self.coords = coords + # self.site_properties = site_properties + @classmethod def from_text_slice(cls, text_slice: list[str], eiter_type: str = "ElecMinimize", @@ -202,6 +212,7 @@ def from_text_slice(cls, text_slice: list[str], to a single step of a native JDFTx optimization ''' + # instance = super.__init__(lattice=np.eye(3), species=[], coords=[], site_properties={}) instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) if not iter_type in ["IonicMinimize", "LatticeMinimize"]: iter_type = instance.correct_iter_type(iter_type) @@ -427,22 +438,29 @@ def is_opt_start_line(self, line_text: str) -> bool: is_line = f"{self.iter_type}:" in line_text and f"Iter:" in line_text return is_line + def is_opt_conv_line(self, line_text: str) -> bool: + is_line = f"{self.iter_type}: Converged" in line_text + def parse_opt_lines(self, opt_lines: list[str]) -> None: if len(opt_lines): - opt_line = opt_lines[0] - iter = int(self._get_colon_var_t1(opt_line, "Iter:")) - self.iter = iter - E = self._get_colon_var_t1(opt_line, f"{self.etype}:") - self.E = E * Ha_to_eV - grad_K = self._get_colon_var_t1(opt_line, "|grad|_K: ") - self.grad_K = grad_K - alpha = self._get_colon_var_t1(opt_line, "alpha: ") - self.alpha = alpha - linmin = self._get_colon_var_t1(opt_line, "linmin: ") - self.linmin = linmin - t_s = self._get_colon_var_t1(opt_line, "t[s]: ") - self.t_s = t_s + for line in opt_lines: + if self.is_opt_start_line(line): + iter = int(self._get_colon_var_t1(line, "Iter:")) + self.iter = iter + E = self._get_colon_var_t1(line, f"{self.etype}:") + self.E = E * Ha_to_eV + grad_K = self._get_colon_var_t1(line, "|grad|_K: ") + self.grad_K = grad_K + alpha = self._get_colon_var_t1(line, "alpha: ") + self.alpha = alpha + linmin = self._get_colon_var_t1(line, "linmin: ") + self.linmin = linmin + t_s = self._get_colon_var_t1(line, "t[s]: ") + self.t_s = t_s + elif self.is_opt_conv_line(line): + self.geom_converged = True + self.geom_converged_reason = line.split("(")[1].split(")")[0].strip() def is_generic_start_line(self, line_text: str, line_type: str) -> bool: @@ -506,22 +524,39 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: @dataclass -class JStructures(list): +class JStructures(list[JStructure]): out_slice_start_flag = "-------- Electronic minimization -----------" iter_type: str = None + geom_converged: bool = False + geom_converged_reason: str = None + elec_converged: bool = False + elec_converged_reason: str = None @classmethod - def from_out_slice(cls, out_slice: list[str]): + def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): super().__init__([]) instance = cls() + if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + iter_type = instance.correct_iter_type(iter_type) + instance.iter_type = iter_type start_idx = instance.get_start_idx(out_slice) instance.parse_out_slice(out_slice[start_idx:]) + return instance + + + def correct_iter_type(self, iter_type): + if "lattice" in iter_type.lower(): + iter_type = "LatticeMinimize" + elif "ionic" in iter_type.lower(): + iter_type = "IonicMinimize" + return iter_type + def get_start_idx(self, out_slice: list[str]) -> int: for i, line in enumerate(out_slice): - if "# Energy components" in line: + if self.out_slice_start_flag in line: return i return @@ -543,15 +578,14 @@ def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: if not end_started: if self.out_slice_start_flag in line: bounds = [i] - elif bounds is None: + elif not bounds is None: if self.is_lowdin_start_line(line): end_started = True - elif not bounds is None: - if not len(line.strip()): - bounds.append(i) - bounds_list.append(bounds) - bounds = None - end_started = False + elif not len(line.strip()): + bounds.append(i) + bounds_list.append(bounds) + bounds = None + end_started = False return bounds_list def parse_out_slice(self, out_slice: list[str]) -> None: @@ -559,4 +593,13 @@ def parse_out_slice(self, out_slice: list[str]) -> None: for bounds in out_bounds: self.append(JStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], iter_type=self.iter_type)) + + def check_convergence(self) -> None: + jst = self[-1] + if jst.elecMinData.converged: + self.elec_converged = True + self.elec_converged_reason = jst.elecMinData.converged_reason + if jst.geom_converged: + self.geom_converged = True + self.geom_converged_reason = jst.geom_converged_reason \ No newline at end of file From 9e78597ea7e1472d7501d7fec427a6d975c8742d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 18:17:10 -0600 Subject: [PATCH 044/203] typo --- tests/jdftx/io/test_JStructures.py | 43 ++++++++++++++++++++++++++++++ 1 file changed, 43 insertions(+) create mode 100644 tests/jdftx/io/test_JStructures.py diff --git a/tests/jdftx/io/test_JStructures.py b/tests/jdftx/io/test_JStructures.py new file mode 100644 index 0000000000..e9461a2d29 --- /dev/null +++ b/tests/jdftx/io/test_JStructures.py @@ -0,0 +1,43 @@ +from pytest import approx +import pytest +from pymatgen.core.units import Ha_to_eV +from atomate2.jdftx.io.JStructure import JStructures +from pathlib import Path +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +import numpy as np + +ex_files_dir = Path(__file__).parents[0] / "example_files" +ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" +ex_outslice1 = [] +with open(ex_outslice_fname1, "r") as f: + for line in f: + ex_outslice1.append(line) +ex_outslice1_known = { + "mu0_0": 0.713855355*Ha_to_eV, + "mu0_-1": 0.703866408*Ha_to_eV, + "nEminSteps0": 18, + "etype0": "F", + "E0": -246.531007900240667*Ha_to_eV, + "mu-1_0": 0.704400512*Ha_to_eV, + "mu-1_-1": 0.704399109*Ha_to_eV, + "nEminSteps-1": 4, + "etype-1": "F", + "E-1": -246.531042396724303*Ha_to_eV, + "nGeomSteps": 7, +} + +@pytest.mark.parametrize("ex_slice, ex_slice_known", [(ex_outslice1, ex_outslice1_known)]) +def test_JStructures(ex_slice: list[str], ex_slice_known: dict[str, float]): + jstruct = JStructures.from_out_slice(ex_slice, iter_type="lattice") + assert jstruct[0].elecMinData[0].mu == approx(ex_slice_known["mu0_0"]) + assert jstruct[0].elecMinData[-1].mu == approx(ex_slice_known["mu0_-1"]) + assert jstruct[-1].elecMinData[0].mu == approx(ex_slice_known["mu-1_0"]) + assert jstruct[-1].elecMinData[-1].mu == approx(ex_slice_known["mu-1_-1"]) + assert len(jstruct[0].elecMinData) == ex_slice_known["nEminSteps0"] + assert len(jstruct[-1].elecMinData) == ex_slice_known["nEminSteps-1"] + assert jstruct[0].etype == ex_slice_known["etype0"] + assert jstruct[0].E == approx(ex_slice_known["E0"]) + assert jstruct[-1].etype == ex_slice_known["etype-1"] + assert jstruct[-1].E == approx(ex_slice_known["E-1"]) + assert len(jstruct) == ex_slice_known["nGeomSteps"] \ No newline at end of file From 33e62997cff2372a0da244285548accd49964ae7 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 18:17:32 -0600 Subject: [PATCH 045/203] new files to use for testing --- tests/jdftx/io/example_files/GC_ion.out | 6732 +++++++++++++++++ .../io/example_files/latticeminimize.out | 6576 ++++++++++++++++ .../latticeminimize_different.out | 1328 ++++ 3 files changed, 14636 insertions(+) create mode 100644 tests/jdftx/io/example_files/GC_ion.out create mode 100644 tests/jdftx/io/example_files/latticeminimize.out create mode 100644 tests/jdftx/io/example_files/latticeminimize_different.out diff --git a/tests/jdftx/io/example_files/GC_ion.out b/tests/jdftx/io/example_files/GC_ion.out new file mode 100644 index 0000000000..1839719719 --- /dev/null +++ b/tests/jdftx/io/example_files/GC_ion.out @@ -0,0 +1,6732 @@ + +*************** JDFTx 1.7.0 (git hash e155c65d) *************** + +Start date and time: Wed Jun 5 01:17:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001652 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 8.21814 4.57743 20.4455 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints +dump +dump +dump +dump-name $VAR +elec-cutoff 25 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 195 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 12.348814000000001 6.161090000000000 0.000000000000000 \ + 0.000000000000000 10.702064999999999 0.000000000000000 \ + 0.539642000000000 0.539642000000000 70.750715000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +target-mu -0.19 no + +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 70.7507 ] +unit cell volume = 9350.26 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00388087 -0.00224385 0.0888074 ] +Minimum fftbox size, Smin = [ 56 56 320 ] +Chosen fftbox size, S = [ 56 56 320 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': + Title: N. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -9.763716. 5 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.681964 + |210> occupation: 3 eigenvalue: -0.260726 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 491 points: + l: 0 eig: -0.681964 rCut: 1.15 + l: 0 eig: 0.000000 rCut: 1.15 + l: 1 eig: -0.260729 rCut: 1.2 + l: 1 eig: 0.500000 rCut: 1.2 + Partial core density with radius 0.8 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.20 bohrs. + +Initialized 3 species with 41 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 325.000000 nBands: 195 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 55826.812 , ideal nbasis = 55824.864 + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 141.501 ] +unit cell volume = 18700.5 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00194044 -0.00112192 0.0444037 ] +Chosen fftbox size, S = [ 56 56 640 ] +Integer grid location selected as the embedding center: + Grid: [ 25 24 90 ] + Lattice: [ 0.452104 0.427715 0.282269 ] + Cartesian: [ 8.21814 4.57743 20.4455 ] +Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] + +Initializing DFT-D2 calculator for fluid / solvation: + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.703087 bohr. +Real space sum over 1125 unit cells with max indices [ 7 7 2 ] +Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +C pseudo-atom occupations: s ( 2 ) p ( 2 ) +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +N pseudo-atom occupations: s ( 2 ) p ( 3 ) + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] +LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] +LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 +LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] +LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] +LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] +LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] +LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] +LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] +LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 +LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. +LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] +LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] +LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] +LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] +LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] +LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] +LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] +LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] +LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] +LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] +LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] +LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] +LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] +LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] +LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] +LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] +LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0137949 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Grand-canonical (fixed-potential) DFT: + R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 97.80 + + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 + FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] + SubspaceRotationAdjust: set factor to 0.53 +ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 + FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.255 +ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. + FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 + FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] + SubspaceRotationAdjust: set factor to 0.109 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. + FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 + FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. + FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] + SubspaceRotationAdjust: set factor to 0.0795 +ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 + FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 + FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 + FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] + SubspaceRotationAdjust: set factor to 0.0671 +ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 + FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 + FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] + SubspaceRotationAdjust: set factor to 0.0427 +ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. + FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.0291 +ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 + FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] + SubspaceRotationAdjust: set factor to 0.041 +ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 + FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] + SubspaceRotationAdjust: set factor to 0.036 +ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 + FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 + FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 + FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 + FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 + FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 + FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 + FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 + FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 + FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 + FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 + FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 + FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] + SubspaceRotationAdjust: set factor to 0.0311 +ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 + FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 + FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 + FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] + SubspaceRotationAdjust: set factor to 0.0315 +ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 + FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 + FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 + FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 + FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 + FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] + SubspaceRotationAdjust: set factor to 0.0391 +ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 + FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 + FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 + FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 + FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 + FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] + SubspaceRotationAdjust: set factor to 0.0284 +ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 + FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 + FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 + FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] + SubspaceRotationAdjust: set factor to 0.0272 +ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 + FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 + FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 + FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] + SubspaceRotationAdjust: set factor to 0.0306 +ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 + FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 + FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 + FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 + FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 + FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 + FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 + FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 + FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 + FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. + FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 + FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 +ElecMinimize: Bad step direction: g.d > 0. +ElecMinimize: Undoing step. +ElecMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 + FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] + SubspaceRotationAdjust: set factor to 0.018 +ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. + FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] + SubspaceRotationAdjust: set factor to 0.0226 +ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 + FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 + FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 + FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] + SubspaceRotationAdjust: set factor to 0.024 +ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 + FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] + SubspaceRotationAdjust: set factor to 0.0267 +ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 + FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 + FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] + SubspaceRotationAdjust: set factor to 0.0243 +ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 + FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] + SubspaceRotationAdjust: set factor to 0.0223 +ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 + FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] + SubspaceRotationAdjust: set factor to 0.0261 +ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 + FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 + FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] + SubspaceRotationAdjust: set factor to 0.0256 +ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 + FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 + FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 + FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] + SubspaceRotationAdjust: set factor to 0.0343 +ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 + FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 + FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] + SubspaceRotationAdjust: set factor to 0.0423 +ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 + FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 + FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 + FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 + FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 + FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] + SubspaceRotationAdjust: set factor to 0.0475 +ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 + FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] + SubspaceRotationAdjust: set factor to 0.0507 +ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 + FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] + SubspaceRotationAdjust: set factor to 0.0501 +ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 + FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] + SubspaceRotationAdjust: set factor to 0.0606 +ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 + FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 + FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 + FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] + SubspaceRotationAdjust: set factor to 0.0645 +ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 + FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] + SubspaceRotationAdjust: set factor to 0.0716 +ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 + FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 + FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 + FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 + FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 + FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 + FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] + SubspaceRotationAdjust: set factor to 0.0757 +ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 + FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] + SubspaceRotationAdjust: set factor to 0.0846 +ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 + FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 + FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 + FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] + SubspaceRotationAdjust: set factor to 0.0917 +ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 + FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] + SubspaceRotationAdjust: set factor to 0.0977 +ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 + FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.184e-03 +Vacuum energy after initial minimize, F = -1058.928482659418250 + +Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] +ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] + SubspaceRotationAdjust: set factor to 0.0247 +ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] + SubspaceRotationAdjust: set factor to 0.0339 +ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] + SubspaceRotationAdjust: set factor to 0.0439 +ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] + SubspaceRotationAdjust: set factor to 0.0649 +ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] + SubspaceRotationAdjust: set factor to 0.0832 +ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] + SubspaceRotationAdjust: set factor to 0.282 +ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] + SubspaceRotationAdjust: set factor to 0.409 +ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] + SubspaceRotationAdjust: set factor to 0.54 +ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] + SubspaceRotationAdjust: set factor to 0.598 +ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] + SubspaceRotationAdjust: set factor to 0.68 +ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] + SubspaceRotationAdjust: set factor to 0.678 +ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] + SubspaceRotationAdjust: set factor to 0.919 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] + SubspaceRotationAdjust: set factor to 0.569 +ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] + SubspaceRotationAdjust: set factor to 0.12 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] + SubspaceRotationAdjust: set factor to 0.0382 +ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] + SubspaceRotationAdjust: set factor to 0.0353 +ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] + SubspaceRotationAdjust: set factor to 0.0346 +ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] + SubspaceRotationAdjust: set factor to 0.0348 +ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] + SubspaceRotationAdjust: set factor to 0.0364 +ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] + SubspaceRotationAdjust: set factor to 0.0444 +ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] + SubspaceRotationAdjust: set factor to 0.0429 +ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] + SubspaceRotationAdjust: set factor to 0.0449 +ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] + SubspaceRotationAdjust: set factor to 0.0493 +ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] + SubspaceRotationAdjust: set factor to 0.0563 +ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] + SubspaceRotationAdjust: set factor to 0.0631 +ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] + SubspaceRotationAdjust: set factor to 0.0943 +ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] + SubspaceRotationAdjust: set factor to 0.0814 +ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-04 +Single-point solvation energy estimate, DeltaG = -0.062010596103164 + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +# Ionic positions in cartesian coordinates: +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 + +# Forces in Cartesian coordinates: +force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 +force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 +force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 +force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 +force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 +force C 0.000313351282455 0.009280009598958 0.003550903720212 1 +force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 +force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 +force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 +force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 +force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 +force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 +force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 +force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 +force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 +force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 +force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 +force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 +force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 +force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 +force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 +force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 +force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 +force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 +force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 +force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 +force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 +force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 +force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 +force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 +force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 +force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 +force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 +force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 +force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 +force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 +force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 +force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 +force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 +force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 +force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 + +# Energy components: + A_diel = -0.5520817657706983 + Eewald = 38770.7949928904708941 + EH = 39738.1618029754172312 + Eloc = -79577.9549065649043769 + Enl = -270.1277374653776633 + EvdW = -0.3326955674138712 + Exc = -796.5618471953540620 + Exc_core = 594.6256479051780843 + KE = 421.1007285301809588 + MuShift = -0.0084208898122683 +------------------------------------- + Etot = -1120.8545171473820119 + TS = 0.0019585648597569 +------------------------------------- + F = -1120.8564757122417177 + muN = -61.8659824567202961 +------------------------------------- + G = -1058.9904932555214145 + +IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 + +#--- Lowdin population analysis --- +# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 +# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 +# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 +# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 +# oxidation-state N -1.094 +# magnetic-moments N -0.027 + + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] +ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] + SubspaceRotationAdjust: set factor to 0.0938 +ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] + SubspaceRotationAdjust: set factor to 0.0801 +ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] + SubspaceRotationAdjust: set factor to 0.0574 +ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] + SubspaceRotationAdjust: set factor to 0.0495 +ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] + SubspaceRotationAdjust: set factor to 0.083 +ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] + SubspaceRotationAdjust: set factor to 0.0825 +ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] + SubspaceRotationAdjust: set factor to 0.0344 +ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0356 +ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] + SubspaceRotationAdjust: set factor to 0.0424 +ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] + SubspaceRotationAdjust: set factor to 0.0624 +ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0586 +ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.185e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 +Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] +ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] + SubspaceRotationAdjust: set factor to 0.0325 +ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] + SubspaceRotationAdjust: set factor to 0.0235 +ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] + SubspaceRotationAdjust: set factor to 0.0251 +ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] + SubspaceRotationAdjust: set factor to 0.0271 +ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] + SubspaceRotationAdjust: set factor to 0.034 +ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] + SubspaceRotationAdjust: set factor to 0.0372 +ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] + SubspaceRotationAdjust: set factor to 0.0457 +ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] + SubspaceRotationAdjust: set factor to 0.0516 +ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] + SubspaceRotationAdjust: set factor to 0.0537 +ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] + SubspaceRotationAdjust: set factor to 0.0576 +ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] + SubspaceRotationAdjust: set factor to 0.0613 +ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] + SubspaceRotationAdjust: set factor to 0.0668 +ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] + SubspaceRotationAdjust: set factor to 0.0823 +ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] + SubspaceRotationAdjust: set factor to 0.0898 +ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] + SubspaceRotationAdjust: set factor to 0.0946 +ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] + SubspaceRotationAdjust: set factor to 0.0931 +ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] + SubspaceRotationAdjust: set factor to 0.137 +ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.240e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 + +# Ionic positions in cartesian coordinates: +ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 +ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 +ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 +ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 +ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 +ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 +ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 +ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 +ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 + +# Forces in Cartesian coordinates: +force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 +force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 +force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 +force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 +force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 +force C -0.000054415932264 0.004299284865123 0.005140866661383 1 +force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 +force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 +force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 +force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 +force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 +force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 +force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 +force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 +force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 +force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 +force C -0.000047774071816 0.000479137029067 0.001623561632319 1 +force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 +force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 +force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 +force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 +force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 +force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 +force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 +force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 +force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 +force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 +force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 +force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 +force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 +force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 +force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 +force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 +force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 +force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 +force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 +force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 +force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 +force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 +force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 +force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 + +# Energy components: + A_diel = -0.5707683957829115 + Eewald = 38756.7710350306733744 + EH = 39732.6852943400299409 + Eloc = -79558.4555548908829223 + Enl = -270.1289788131679757 + EvdW = -0.3325608525674292 + Exc = -796.5774800527392472 + Exc_core = 594.6256223180482721 + KE = 421.1049263588306530 + MuShift = -0.0088016449665616 +------------------------------------- + Etot = -1120.8872666025299623 + TS = 0.0019273280457110 +------------------------------------- + F = -1120.8891939305756296 + muN = -61.8712266671527331 +------------------------------------- + G = -1059.0179672634228609 + +IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 + +#--- Lowdin population analysis --- +# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 +# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 +# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 +# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 +# oxidation-state N -1.036 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] +ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] + SubspaceRotationAdjust: set factor to 0.0875 +ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] + SubspaceRotationAdjust: set factor to 0.086 +ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] + SubspaceRotationAdjust: set factor to 0.0361 +ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] + SubspaceRotationAdjust: set factor to 0.051 +ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] + SubspaceRotationAdjust: set factor to 0.0442 +ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0281 +ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] + SubspaceRotationAdjust: set factor to 0.0342 +ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] + SubspaceRotationAdjust: set factor to 0.0443 +ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] + SubspaceRotationAdjust: set factor to 0.0589 +ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.791e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 +Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] +ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] + SubspaceRotationAdjust: set factor to 0.0308 +ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] + SubspaceRotationAdjust: set factor to 0.0407 +ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] + SubspaceRotationAdjust: set factor to 0.0418 +ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] + SubspaceRotationAdjust: set factor to 0.0351 +ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] + SubspaceRotationAdjust: set factor to 0.0302 +ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.0263 +ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] + SubspaceRotationAdjust: set factor to 0.0289 +ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] + SubspaceRotationAdjust: set factor to 0.0242 +ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] + SubspaceRotationAdjust: set factor to 0.035 +ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] + SubspaceRotationAdjust: set factor to 0.0388 +ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] + SubspaceRotationAdjust: set factor to 0.0532 +ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] + SubspaceRotationAdjust: set factor to 0.0822 +ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] + SubspaceRotationAdjust: set factor to 0.079 +ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] + SubspaceRotationAdjust: set factor to 0.0984 +ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] + SubspaceRotationAdjust: set factor to 0.0911 +ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] + SubspaceRotationAdjust: set factor to 0.0787 +ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] + SubspaceRotationAdjust: set factor to 0.0833 +ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] + SubspaceRotationAdjust: set factor to 0.261 +ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] + SubspaceRotationAdjust: set factor to 0.3 +ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.347e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 + +# Ionic positions in cartesian coordinates: +ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 +ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 +ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 +ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 +ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 +ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 +ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 +ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 +ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 + +# Forces in Cartesian coordinates: +force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 +force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 +force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 +force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 +force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 +force C 0.000064497720986 0.005164250476068 0.004620663040566 1 +force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 +force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 +force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 +force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 +force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 +force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 +force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 +force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 +force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 +force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 +force C -0.000034812838480 0.000198684579589 0.002158680190135 1 +force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 +force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 +force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 +force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 +force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 +force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 +force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 +force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 +force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 +force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 +force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 +force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 +force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 +force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 +force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 +force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 +force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 +force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 +force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 +force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 +force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 +force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 +force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 +force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 + +# Energy components: + A_diel = -0.6017999088258488 + Eewald = 38747.6436483572615543 + EH = 39727.2466259735301719 + Eloc = -79543.9370673291268758 + Enl = -270.1374359284492357 + EvdW = -0.3325479994262917 + Exc = -796.6218297879697730 + Exc_core = 594.6254758271419405 + KE = 421.2131575782876212 + MuShift = -0.0087621959431202 +------------------------------------- + Etot = -1120.9105354135226662 + TS = 0.0018592357082178 +------------------------------------- + F = -1120.9123946492309187 + muN = -61.8706833285322375 +------------------------------------- + G = -1059.0417113206985960 + +IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 + +#--- Lowdin population analysis --- +# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 +# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 +# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 +# oxidation-state N -0.958 +# magnetic-moments N -0.030 + + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 +Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] +ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] + SubspaceRotationAdjust: set factor to 0.0726 +ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] + SubspaceRotationAdjust: set factor to 0.0611 +ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] + SubspaceRotationAdjust: set factor to 0.0451 +ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] + SubspaceRotationAdjust: set factor to 0.0295 +ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] + SubspaceRotationAdjust: set factor to 0.0591 +ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] + SubspaceRotationAdjust: set factor to 0.074 +ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.075 +ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] + SubspaceRotationAdjust: set factor to 0.0674 +ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] + SubspaceRotationAdjust: set factor to 0.0797 +ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] + SubspaceRotationAdjust: set factor to 0.0677 +ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] + SubspaceRotationAdjust: set factor to 0.0684 +ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.630e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 + +# Ionic positions in cartesian coordinates: +ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 +ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 +ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 +ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 +ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 +ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 +ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 +ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 +ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 + +# Forces in Cartesian coordinates: +force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 +force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 +force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 +force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 +force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 +force C 0.000020202100229 0.004191701608925 0.003307755851012 1 +force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 +force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 +force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 +force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 +force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 +force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 +force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 +force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 +force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 +force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 +force C -0.000055294629132 0.000251629221638 0.002138593305189 1 +force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 +force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 +force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 +force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 +force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 +force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 +force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 +force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 +force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 +force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 +force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 +force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 +force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 +force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 +force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 +force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 +force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 +force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 +force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 +force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 +force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 +force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 +force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 +force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 + +# Energy components: + A_diel = -0.6118388452893918 + Eewald = 38749.0553856746046222 + EH = 39728.1279658669227501 + Eloc = -79546.2562491338321706 + Enl = -270.1410790056738165 + EvdW = -0.3326080487741668 + Exc = -796.6406216852557236 + Exc_core = 594.6255026577516674 + KE = 421.2684762030652337 + MuShift = -0.0086197941512999 +------------------------------------- + Etot = -1120.9136861106244396 + TS = 0.0018157133271025 +------------------------------------- + F = -1120.9155018239514447 + muN = -61.8687220025886688 +------------------------------------- + G = -1059.0467798213628612 + +IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 +# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 +# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 +# oxidation-state N -0.931 +# magnetic-moments N -0.024 + + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 +Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] +ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] + SubspaceRotationAdjust: set factor to 0.0598 +ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] + SubspaceRotationAdjust: set factor to 0.0421 +ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] + SubspaceRotationAdjust: set factor to 0.0293 +ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] + SubspaceRotationAdjust: set factor to 0.0453 +ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] + SubspaceRotationAdjust: set factor to 0.0519 +ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] + SubspaceRotationAdjust: set factor to 0.0447 +ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] + SubspaceRotationAdjust: set factor to 0.0536 +ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] + SubspaceRotationAdjust: set factor to 0.0701 +ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] + SubspaceRotationAdjust: set factor to 0.0965 +ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] + SubspaceRotationAdjust: set factor to 0.0957 +ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.501e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 + +# Ionic positions in cartesian coordinates: +ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 +ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 +ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 +ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 +ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 +ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 +ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 +ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 +ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 + +# Forces in Cartesian coordinates: +force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 +force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 +force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 +force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 +force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 +force C 0.000042589973823 0.003017898500597 0.001816849585111 1 +force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 +force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 +force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 +force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 +force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 +force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 +force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 +force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 +force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 +force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 +force C -0.000053809031958 0.000319088929691 0.001865340490761 1 +force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 +force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 +force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 +force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 +force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 +force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 +force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 +force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 +force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 +force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 +force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 +force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 +force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 +force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 +force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 +force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 +force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 +force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 +force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 +force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 +force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 +force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 +force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 +force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 + +# Energy components: + A_diel = -0.6269840396748644 + Eewald = 38751.3403470910270698 + EH = 39729.4054605848286883 + Eloc = -79549.8314249258983182 + Enl = -270.1434151435408921 + EvdW = -0.3326799817897925 + Exc = -796.6546182001472971 + Exc_core = 594.6256431408623939 + KE = 421.3105981131880071 + MuShift = -0.0084308612387170 +------------------------------------- + Etot = -1120.9155042223871988 + TS = 0.0017688078817831 +------------------------------------- + F = -1120.9172730302689160 + muN = -61.8661197950019215 +------------------------------------- + G = -1059.0511532352670656 + +IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 + +#--- Lowdin population analysis --- +# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 +# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 +# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 +# oxidation-state N -0.911 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 +Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] +ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] + SubspaceRotationAdjust: set factor to 0.0534 +ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] + SubspaceRotationAdjust: set factor to 0.0541 +ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] + SubspaceRotationAdjust: set factor to 0.0521 +ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] + SubspaceRotationAdjust: set factor to 0.0355 +ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] + SubspaceRotationAdjust: set factor to 0.0282 +ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] + SubspaceRotationAdjust: set factor to 0.0298 +ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] + SubspaceRotationAdjust: set factor to 0.0413 +ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.444e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 + +# Ionic positions in cartesian coordinates: +ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 +ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 +ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 +ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 +ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 +ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 +ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 +ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 +ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 + +# Forces in Cartesian coordinates: +force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 +force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 +force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 +force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 +force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 +force C 0.000037606778520 0.001951246054116 0.000734625190565 1 +force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 +force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 +force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 +force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 +force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 +force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 +force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 +force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 +force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 +force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 +force C -0.000025755674739 0.000293212753048 0.001319421509704 1 +force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 +force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 +force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 +force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 +force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 +force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 +force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 +force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 +force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 +force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 +force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 +force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 +force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 +force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 +force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 +force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 +force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 +force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 +force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 +force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 +force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 +force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 +force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 +force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 + +# Energy components: + A_diel = -0.6444303774905467 + Eewald = 38755.4371147923957324 + EH = 39732.0201970120979240 + Eloc = -79556.5448439156316454 + Enl = -270.1453124230117737 + EvdW = -0.3327787764461141 + Exc = -796.6640565818037203 + Exc_core = 594.6258085250892691 + KE = 421.3401734371097405 + MuShift = -0.0082060486770553 +------------------------------------- + Etot = -1120.9163343563689068 + TS = 0.0017149449460560 +------------------------------------- + F = -1120.9180493013150226 + muN = -61.8630234104410945 +------------------------------------- + G = -1059.0550258908738215 + +IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 + +#--- Lowdin population analysis --- +# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 +# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 +# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 +# oxidation-state N -0.895 +# magnetic-moments N -0.015 + + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 +Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] +ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] + SubspaceRotationAdjust: set factor to 0.0626 +ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] + SubspaceRotationAdjust: set factor to 0.04 +ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] + SubspaceRotationAdjust: set factor to 0.0432 +ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] + SubspaceRotationAdjust: set factor to 0.0538 +ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] + SubspaceRotationAdjust: set factor to 0.0279 +ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] + SubspaceRotationAdjust: set factor to 0.0505 +ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] + SubspaceRotationAdjust: set factor to 0.0463 +ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] + SubspaceRotationAdjust: set factor to 0.0375 +ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0557 +ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0605 +ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] + SubspaceRotationAdjust: set factor to 0.0923 +ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.217e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 + +# Ionic positions in cartesian coordinates: +ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 +ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 +ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 +ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 +ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 +ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 +ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 +ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 +ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 + +# Forces in Cartesian coordinates: +force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 +force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 +force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 +force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 +force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 +force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 +force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 +force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 +force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 +force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 +force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 +force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 +force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 +force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 +force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 +force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 +force C -0.000032506140577 0.000302694304285 0.001031080266242 1 +force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 +force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 +force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 +force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 +force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 +force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 +force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 +force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 +force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 +force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 +force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 +force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 +force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 +force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 +force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 +force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 +force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 +force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 +force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 +force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 +force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 +force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 +force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 +force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 + +# Energy components: + A_diel = -0.6652799721293755 + Eewald = 38763.4775161221987219 + EH = 39738.4559500552277314 + Eloc = -79571.0164374760206556 + Enl = -270.1480003888457873 + EvdW = -0.3329362004130016 + Exc = -796.6726736638231614 + Exc_core = 594.6257586468889258 + KE = 421.3673752214735373 + MuShift = -0.0079799506877409 +------------------------------------- + Etot = -1120.9167076061280568 + TS = 0.0016405844501551 +------------------------------------- + F = -1120.9183481905781719 + muN = -61.8599093214499334 +------------------------------------- + G = -1059.0584388691281674 + +IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 + +#--- Lowdin population analysis --- +# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 +# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 +# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 +# oxidation-state N -0.884 +# magnetic-moments N -0.012 + + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 +Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] +ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] + SubspaceRotationAdjust: set factor to 0.0735 +ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] + SubspaceRotationAdjust: set factor to 0.0782 +ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] + SubspaceRotationAdjust: set factor to 0.0811 +ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] + SubspaceRotationAdjust: set factor to 0.066 +ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] + SubspaceRotationAdjust: set factor to 0.0592 +ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] + SubspaceRotationAdjust: set factor to 0.0487 +ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] + SubspaceRotationAdjust: set factor to 0.0387 +ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] + SubspaceRotationAdjust: set factor to 0.0312 +ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] + SubspaceRotationAdjust: set factor to 0.037 +ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] + SubspaceRotationAdjust: set factor to 0.0379 +ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] + SubspaceRotationAdjust: set factor to 0.0459 +ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] + SubspaceRotationAdjust: set factor to 0.0491 +ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] + SubspaceRotationAdjust: set factor to 0.058 +ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] + SubspaceRotationAdjust: set factor to 0.0719 +ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] + SubspaceRotationAdjust: set factor to 0.0573 +ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] + SubspaceRotationAdjust: set factor to 0.0511 +ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.305e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 + +# Ionic positions in cartesian coordinates: +ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 +ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 +ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 +ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 +ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 +ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 +ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 +ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 +ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 + +# Forces in Cartesian coordinates: +force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 +force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 +force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 +force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 +force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 +force C 0.000072159316459 0.001252335986685 0.001609436916569 1 +force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 +force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 +force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 +force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 +force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 +force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 +force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 +force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 +force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 +force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 +force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 +force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 +force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 +force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 +force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 +force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 +force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 +force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 +force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 +force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 +force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 +force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 +force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 +force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 +force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 +force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 +force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 +force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 +force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 +force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 +force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 +force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 +force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 +force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 +force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 + +# Energy components: + A_diel = -0.6897056104240998 + Eewald = 38769.6900734416776686 + EH = 39743.4606667840489536 + Eloc = -79582.2133746949984925 + Enl = -270.1478890031953597 + EvdW = -0.3330681347070247 + Exc = -796.6734763226399991 + Exc_core = 594.6258300946381041 + KE = 421.3727504138347513 + MuShift = -0.0077678922655923 +------------------------------------- + Etot = -1120.9159609240275586 + TS = 0.0015630114396621 +------------------------------------- + F = -1120.9175239354672158 + muN = -61.8569886019870978 +------------------------------------- + G = -1059.0605353334801748 + +IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 + +#--- Lowdin population analysis --- +# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 +# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 +# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 +# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 +# oxidation-state N -0.869 +# magnetic-moments N -0.010 + + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 +Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] +ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] + SubspaceRotationAdjust: set factor to 0.0249 +ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] + SubspaceRotationAdjust: set factor to 0.0485 +ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] + SubspaceRotationAdjust: set factor to 0.0313 +ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] + SubspaceRotationAdjust: set factor to 0.0337 +ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] + SubspaceRotationAdjust: set factor to 0.0934 +ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] + SubspaceRotationAdjust: set factor to 0.0655 +ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] + SubspaceRotationAdjust: set factor to 0.0693 +ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.0659 +ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] + SubspaceRotationAdjust: set factor to 0.0896 +ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.256e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 + +# Ionic positions in cartesian coordinates: +ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 +ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 +ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 +ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 +ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 +ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 +ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 +ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 +ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 + +# Forces in Cartesian coordinates: +force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 +force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 +force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 +force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 +force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 +force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 +force C 0.000014794201877 0.000006712553073 0.000815489906254 1 +force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 +force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 +force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 +force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 +force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 +force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 +force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 +force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 +force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 +force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 +force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 +force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 +force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 +force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 +force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 +force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 +force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 +force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 +force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 +force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 +force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 +force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 +force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 +force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 +force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 +force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 +force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 +force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 +force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 +force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 +force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 +force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 +force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 +force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 + +# Energy components: + A_diel = -0.7118523933825396 + Eewald = 38779.6693761472270126 + EH = 39752.6947013274257188 + Eloc = -79601.4249698905332480 + Enl = -270.1534625975173185 + EvdW = -0.3332234850449560 + Exc = -796.6865276257407231 + Exc_core = 594.6258066030057989 + KE = 421.4123961704768817 + MuShift = -0.0076089625025492 +------------------------------------- + Etot = -1120.9153647065857058 + TS = 0.0014892958831286 +------------------------------------- + F = -1120.9168540024688809 + muN = -61.8547996332706518 +------------------------------------- + G = -1059.0620543691982220 + +IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 + +#--- Lowdin population analysis --- +# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 +# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 +# oxidation-state N -0.863 +# magnetic-moments N -0.008 + + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 +Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] +ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] + SubspaceRotationAdjust: set factor to 0.0262 +ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] + SubspaceRotationAdjust: set factor to 0.0316 +ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] + SubspaceRotationAdjust: set factor to 0.0336 +ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] + SubspaceRotationAdjust: set factor to 0.038 +ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] + SubspaceRotationAdjust: set factor to 0.0384 +ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] + SubspaceRotationAdjust: set factor to 0.0292 +ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] + SubspaceRotationAdjust: set factor to 0.0359 +ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] + SubspaceRotationAdjust: set factor to 0.0509 +ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] + SubspaceRotationAdjust: set factor to 0.0892 +ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] + SubspaceRotationAdjust: set factor to 0.0821 +ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] + SubspaceRotationAdjust: set factor to 0.0675 +ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] + SubspaceRotationAdjust: set factor to 0.0673 +ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] + SubspaceRotationAdjust: set factor to 0.0608 +ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] + SubspaceRotationAdjust: set factor to 0.0916 +ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] + SubspaceRotationAdjust: set factor to 0.0758 +ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] + SubspaceRotationAdjust: set factor to 0.093 +ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] + SubspaceRotationAdjust: set factor to 0.092 +ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] + SubspaceRotationAdjust: set factor to 0.0956 +ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] + SubspaceRotationAdjust: set factor to 0.105 +ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] + SubspaceRotationAdjust: set factor to 0.0948 +ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] + SubspaceRotationAdjust: set factor to 0.0926 +ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] + SubspaceRotationAdjust: set factor to 0.334 +ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] + SubspaceRotationAdjust: set factor to 0.308 +ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] + SubspaceRotationAdjust: set factor to 0.346 +ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] + SubspaceRotationAdjust: set factor to 0.351 +ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] + SubspaceRotationAdjust: set factor to 0.463 +ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] + SubspaceRotationAdjust: set factor to 0.297 +ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] + SubspaceRotationAdjust: set factor to 0.253 +ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] + SubspaceRotationAdjust: set factor to 0.219 +ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.068e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 + +# Ionic positions in cartesian coordinates: +ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 +ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 +ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 +ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 +ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 +ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 +ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 +ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 +ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 + +# Forces in Cartesian coordinates: +force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 +force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 +force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 +force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 +force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 +force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 +force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 +force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 +force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 +force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 +force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 +force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 +force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 +force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 +force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 +force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 +force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 +force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 +force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 +force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 +force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 +force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 +force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 +force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 +force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 +force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 +force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 +force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 +force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 +force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 +force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 +force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 +force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 +force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 +force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 +force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 +force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 +force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 +force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 +force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 +force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 + +# Energy components: + A_diel = -0.7320579393514058 + Eewald = 38794.1410491641290719 + EH = 39766.0375185524899280 + Eloc = -79629.2447557189589133 + Enl = -270.1594677016043988 + EvdW = -0.3334782106493844 + Exc = -796.7011054863980917 + Exc_core = 594.6257437730023412 + KE = 421.4606504893110923 + MuShift = -0.0074274603517292 +------------------------------------- + Etot = -1120.9133305383718380 + TS = 0.0014895137979732 +------------------------------------- + F = -1120.9148200521697163 + muN = -61.8522997709257680 +------------------------------------- + G = -1059.0625202812439056 + +IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 + +#--- Lowdin population analysis --- +# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 +# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 +# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.851 +# magnetic-moments N -0.004 + + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 +Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] +ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] + SubspaceRotationAdjust: set factor to 0.0882 +ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] + SubspaceRotationAdjust: set factor to 0.0986 +ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] + SubspaceRotationAdjust: set factor to 0.0935 +ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] + SubspaceRotationAdjust: set factor to 0.0697 +ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] + SubspaceRotationAdjust: set factor to 0.0808 +ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] + SubspaceRotationAdjust: set factor to 0.0691 +ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] + SubspaceRotationAdjust: set factor to 0.0732 +ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] + SubspaceRotationAdjust: set factor to 0.087 +ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] + SubspaceRotationAdjust: set factor to 0.0894 +ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.058e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 + +# Ionic positions in cartesian coordinates: +ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 +ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 +ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 +ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 +ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 +ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 +ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 +ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 +ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 + +# Forces in Cartesian coordinates: +force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 +force C -0.000130693165026 0.000127341190726 0.000126405933288 1 +force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 +force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 +force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 +force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 +force C 0.000072840408546 0.000033277444893 0.000242279343374 1 +force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 +force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 +force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 +force C -0.000491147216625 0.000222379552207 0.000234470930230 1 +force C 0.000002243732279 0.000005204114622 0.000080387235671 1 +force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 +force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 +force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 +force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 +force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 +force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 +force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 +force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 +force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 +force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 +force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 +force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 +force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 +force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 +force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 +force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 +force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 +force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 +force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 +force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 +force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 +force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 +force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 +force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 +force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 +force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 +force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 +force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 +force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 + +# Energy components: + A_diel = -0.7286928900790074 + Eewald = 38795.9260681061714422 + EH = 39768.0231878057093127 + Eloc = -79633.0231477865454508 + Enl = -270.1594417408389290 + EvdW = -0.3334999611453632 + Exc = -796.7039564091730881 + Exc_core = 594.6257512163722367 + KE = 421.4674306582320469 + MuShift = -0.0074550707430036 +------------------------------------- + Etot = -1120.9137560720330384 + TS = 0.0014752725980177 +------------------------------------- + F = -1120.9152313446311382 + muN = -61.8526800538985171 +------------------------------------- + G = -1059.0625512907326993 + +IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.849 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 +Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] +ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] + SubspaceRotationAdjust: set factor to 0.0777 +ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] + SubspaceRotationAdjust: set factor to 0.0535 +ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] + SubspaceRotationAdjust: set factor to 0.0603 +ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] + SubspaceRotationAdjust: set factor to 0.0575 +ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] + SubspaceRotationAdjust: set factor to 0.0627 +ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] + SubspaceRotationAdjust: set factor to 0.0812 +ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.171e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 + +# Ionic positions in cartesian coordinates: +ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 +ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 +ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 +ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 +ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 +ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 +ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 +ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 +ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 + +# Forces in Cartesian coordinates: +force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 +force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 +force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 +force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 +force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 +force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 +force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 +force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 +force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 +force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 +force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 +force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 +force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 +force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 +force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 +force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 +force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 +force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 +force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 +force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 +force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 +force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 +force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 +force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 +force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 +force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 +force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 +force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 +force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 +force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 +force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 +force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 +force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 +force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 +force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 +force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 +force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 +force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 +force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 +force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 +force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 + +# Energy components: + A_diel = -0.7273669922087918 + Eewald = 38796.5298414231001516 + EH = 39768.5403526348891319 + Eloc = -79634.1450405560608488 + Enl = -270.1596273416523672 + EvdW = -0.3335161594042274 + Exc = -796.7037877430670960 + Exc_core = 594.6257629160249962 + KE = 421.4670822609709830 + MuShift = -0.0074532100896885 +------------------------------------- + Etot = -1120.9137527674886314 + TS = 0.0014711591013757 +------------------------------------- + F = -1120.9152239265899880 + muN = -61.8526544267798428 +------------------------------------- + G = -1059.0625694998102517 + +IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 +# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 +Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] +ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] + SubspaceRotationAdjust: set factor to 0.0435 +ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] + SubspaceRotationAdjust: set factor to 0.0802 +ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] + SubspaceRotationAdjust: set factor to 0.069 +ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] + SubspaceRotationAdjust: set factor to 0.048 +ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] + SubspaceRotationAdjust: set factor to 0.0907 +ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] + SubspaceRotationAdjust: set factor to 0.0776 +ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 +ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.125e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 + +# Ionic positions in cartesian coordinates: +ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 +ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 +ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 +ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 +ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 +ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 +ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 +ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 +ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 + +# Forces in Cartesian coordinates: +force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 +force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 +force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 +force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 +force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 +force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 +force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 +force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 +force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 +force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 +force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 +force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 +force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 +force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 +force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 +force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 +force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 +force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 +force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 +force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 +force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 +force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 +force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 +force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 +force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 +force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 +force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 +force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 +force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 +force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 +force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 +force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 +force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 +force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 +force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 +force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 +force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 +force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 +force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 +force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 +force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 + +# Energy components: + A_diel = -0.7278852361940140 + Eewald = 38799.9547770912613487 + EH = 39771.9116527662408771 + Eloc = -79640.9448731117008720 + Enl = -270.1609106229860231 + EvdW = -0.3335812705641850 + Exc = -796.7066589994444712 + Exc_core = 594.6257932052495789 + KE = 421.4754009793348359 + MuShift = -0.0074509218982978 +------------------------------------- + Etot = -1120.9137361206994683 + TS = 0.0014677993096100 +------------------------------------- + F = -1120.9152039200091622 + muN = -61.8526229111009940 +------------------------------------- + G = -1059.0625810089081824 + +IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 +# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 +Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] +ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] + SubspaceRotationAdjust: set factor to 0.0367 +ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] + SubspaceRotationAdjust: set factor to 0.0769 +ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.750e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 + +# Ionic positions in cartesian coordinates: +ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 +ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 +ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 +ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 +ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 +ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 +ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 +ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 +ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 + +# Forces in Cartesian coordinates: +force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 +force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 +force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 +force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 +force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 +force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 +force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 +force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 +force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 +force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 +force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 +force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 +force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 +force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 +force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 +force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 +force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 +force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 +force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 +force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 +force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 +force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 +force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 +force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 +force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 +force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 +force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 +force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 +force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 +force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 +force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 +force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 +force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 +force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 +force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 +force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 +force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 +force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 +force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 +force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 +force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 + +# Energy components: + A_diel = -0.7278150050546144 + Eewald = 38802.1446665253170067 + EH = 39774.2292264261268429 + Eloc = -79645.4548552065243712 + Enl = -270.1617597387623277 + EvdW = -0.3336183495272870 + Exc = -796.7087024018451302 + Exc_core = 594.6258041871979003 + KE = 421.4806014929992557 + MuShift = -0.0074630668416212 +------------------------------------- + Etot = -1120.9139151369222418 + TS = 0.0014645869285871 +------------------------------------- + F = -1120.9153797238507195 + muN = -61.8527901856283577 +------------------------------------- + G = -1059.0625895382222552 + +IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 +# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 +Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] +ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] + SubspaceRotationAdjust: set factor to 0.0486 +ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.921e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 + +# Ionic positions in cartesian coordinates: +ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 +ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 +ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 +ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 +ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 +ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 +ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 +ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 +ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 + +# Forces in Cartesian coordinates: +force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 +force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 +force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 +force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 +force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 +force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 +force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 +force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 +force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 +force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 +force C -0.000086146806251 0.000083844841309 0.000042051860206 1 +force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 +force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 +force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 +force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 +force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 +force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 +force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 +force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 +force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 +force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 +force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 +force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 +force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 +force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 +force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 +force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 +force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 +force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 +force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 +force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 +force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 +force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 +force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 +force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 +force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 +force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 +force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 +force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 +force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 +force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 + +# Energy components: + A_diel = -0.7269950599345385 + Eewald = 38803.1912795634780196 + EH = 39775.3166089357473538 + Eloc = -79647.5920994735934073 + Enl = -270.1618154209642739 + EvdW = -0.3336358293145684 + Exc = -796.7101488293942566 + Exc_core = 594.6258099922279143 + KE = 421.4844651353773770 + MuShift = -0.0074686521623701 +------------------------------------- + Etot = -1120.9139996385417817 + TS = 0.0014609776617570 +------------------------------------- + F = -1120.9154606162035179 + muN = -61.8528671132733550 +------------------------------------- + G = -1059.0625935029302127 + +IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 +# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) + mu : -0.190000 + LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.001225 + Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'kPts' ... done +End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) +Done! + +PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total +PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total +PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total +PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total +PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total +PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total +PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total +PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total +PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total +PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total +PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total +PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total +PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total +PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total +PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total +PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total +PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total +PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total +PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total +PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total +PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total +PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total + +MEMUSAGE: ColumnBundle 5.784960 GB +MEMUSAGE: complexScalarFieldTilde 0.014954 GB +MEMUSAGE: IndexArrays 0.030359 GB +MEMUSAGE: matrix 0.171459 GB +MEMUSAGE: misc 0.008798 GB +MEMUSAGE: RealKernel 0.003762 GB +MEMUSAGE: ScalarField 0.381317 GB +MEMUSAGE: ScalarFieldTilde 0.270287 GB +MEMUSAGE: Total 6.116683 GB diff --git a/tests/jdftx/io/example_files/latticeminimize.out b/tests/jdftx/io/example_files/latticeminimize.out new file mode 100644 index 0000000000..99da26b3f3 --- /dev/null +++ b/tests/jdftx/io/example_files/latticeminimize.out @@ -0,0 +1,6576 @@ + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:32:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.41 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total +PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total +PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total +PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total +PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total +PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total +PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total +PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total +PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total +PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total +PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total +PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:37:49 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.35 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total +PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total +PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total +PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total +PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total +PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total +PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total +PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:40:38 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 + FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. + FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 + FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 + FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. + FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.58 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 + FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 + FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.829 +ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 + FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.47 +ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 + FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 + FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 + FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 + FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.296 +ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 + FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 + FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 + FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.225 +ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 + FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.251 +ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 + FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 + FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 + FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 + FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.227 +ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 + FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.252e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] +[ -5.05844e-09 1.50167e-06 1.80343e-09 ] +[ -6.45052e-10 1.80343e-09 3.63613e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 +force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 +force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 +force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 +force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 +force B 0.000000000089181 0.000010363745084 0.000001024576714 1 +force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 +force B -0.000000574721566 0.000020250944631 0.000000467978667 1 + +# Energy components: + Eewald = -214.7218140470664878 + EH = 28.5719961571363683 + Eloc = -40.0422816065842255 + Enl = -69.0116182477997597 + EvdW = -0.1193984275041179 + Exc = -90.7880416330360873 + Exc_core = 50.3731920977531473 + KE = 89.2072752081214304 +------------------------------------- + Etot = -246.5306904989797090 + TS = 0.0003221820062828 +------------------------------------- + F = -246.5310126809859810 + +LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.482 +ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 + FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.536 +ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.344e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.23038e-05 5.30331e-05 ] +[ 1.02631e-05 16.379 0.00198389 ] +[ 4.00334e-05 -0.00554623 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69267e-05 4.26059e-08 5.4331e-09 ] +[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] +[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] +[ -2.6207e-09 1.34129e-06 4.43056e-09 ] +[ 1.0734e-09 4.43056e-09 3.64521e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 +ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 +ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 +ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 +ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 +ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 +ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 +ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 +force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 +force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 +force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 +force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 +force B 0.000000010742381 0.000018141959634 0.000000704717162 1 +force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 +force B -0.000000135415601 0.000030436183407 0.000000606166842 1 + +# Energy components: + Eewald = -214.7216898800857336 + EH = 28.5720246970213658 + Eloc = -40.0424125527360886 + Enl = -69.0116613015474059 + EvdW = -0.1193984352710888 + Exc = -90.7880343709147866 + Exc_core = 50.3731921006565670 + KE = 89.2072892570580933 +------------------------------------- + Etot = -246.5306904858190364 + TS = 0.0003222593774852 +------------------------------------- + F = -246.5310127451965343 + +LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.432 +ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.572 +ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.121e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.476 +ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. + FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.402 +ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.224e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.398 +ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. + FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.660e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17788 -9.01146e-05 5.27979e-05 ] +[ 1.10908e-05 16.3779 0.00198263 ] +[ 3.9782e-05 -0.00554927 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] +[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] +[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] +[ -3.48519e-10 8.84741e-07 2.56347e-09 ] +[ -8.31675e-11 2.56347e-09 3.82394e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 +ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 +ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 +ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 +ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 +ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 +ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 +ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 +force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 +force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 +force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 +force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 +force B -0.000000031387175 0.000031700277010 0.000000469458753 1 +force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 +force B -0.000000011657485 0.000029786323842 0.000000316939952 1 + +# Energy components: + Eewald = -214.7214053684233193 + EH = 28.5722945818389888 + Eloc = -40.0429311051848984 + Enl = -69.0116809815140186 + EvdW = -0.1193990991094699 + Exc = -90.7880224653361978 + Exc_core = 50.3731921286497411 + KE = 89.2072622415116001 +------------------------------------- + Etot = -246.5306900675675479 + TS = 0.0003228234624111 +------------------------------------- + F = -246.5310128910299454 + +LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000424 + Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total +PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total +PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total +PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total +PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total +PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total +PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total +PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total +PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total +PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total +PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total +PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total +PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:43:47 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.45 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.38 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total +PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total +PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total +PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total +PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total +PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total +PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total +PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total +PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total +PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total +PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total +PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total +PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:49:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total +PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total +PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total +PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total +PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total +PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total +PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total +PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:52:05 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.49 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 + FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. + FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 + FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 + FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. + FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 + FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 + FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.822 +ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 + FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.465 +ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. + FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 + FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 + FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] + SubspaceRotationAdjust: set factor to 0.357 +ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 + FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.292 +ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 + FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 + FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 + FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 + FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 + FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 + FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 + FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 + FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.226 +ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 + FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.216 +ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.249e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] +[ -3.95354e-09 1.54487e-06 1.20787e-09 ] +[ -6.25166e-10 1.20787e-09 3.41483e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 +force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 +force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 +force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 +force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 +force B 0.000000006356690 0.000007101282325 0.000000881417089 1 +force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 +force B -0.000000542136310 0.000017655728352 0.000000354083051 1 + +# Energy components: + Eewald = -214.7218150888479329 + EH = 28.5720094990194511 + Eloc = -40.0422840946638345 + Enl = -69.0116202633650175 + EvdW = -0.1193984755565007 + Exc = -90.7880388249910055 + Exc_core = 50.3731920987926003 + KE = 89.2072646863605172 +------------------------------------- + Etot = -246.5306904632517444 + TS = 0.0003222188807289 +------------------------------------- + F = -246.5310126821324843 + +LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.479 +ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 + FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.159e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.24562e-05 5.30321e-05 ] +[ 1.02056e-05 16.379 0.00198391 ] +[ 4.00324e-05 -0.00554615 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69857e-05 3.32996e-08 5.26561e-09 ] +[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] +[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] +[ -3.82604e-09 1.37517e-06 5.64985e-09 ] +[ 1.04119e-09 5.64985e-09 3.46144e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 +ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 +ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 +ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 +ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 +ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 +ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 +ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 +force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 +force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 +force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 +force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 +force B 0.000000061557964 0.000017089166952 0.000000623707019 1 +force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 +force B -0.000000158771652 0.000027959007599 0.000000540790670 1 + +# Energy components: + Eewald = -214.7216988997853093 + EH = 28.5720336156608710 + Eloc = -40.0424045277521330 + Enl = -69.0116629502477252 + EvdW = -0.1193984904923919 + Exc = -90.7880322974790488 + Exc_core = 50.3731921019174749 + KE = 89.2072809991999378 +------------------------------------- + Etot = -246.5306904489783051 + TS = 0.0003222985846747 +------------------------------------- + F = -246.5310127475629827 + +LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. + FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.535 +ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.401e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. + FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.453 +ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.255e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.389 +ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. + FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.375 +ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.014e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17791 -8.93992e-05 5.27852e-05 ] +[ 1.13607e-05 16.3778 0.00198228 ] +[ 3.97683e-05 -0.00555021 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 0.000102924 2.20413e-07 -3.73735e-08 ] +[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] +[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] +[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] +[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 +ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 +ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 +ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 +ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 +ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 +ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 +ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 +force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 +force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 +force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 +force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 +force B -0.000000027740062 0.000037827991177 0.000000499947470 1 +force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 +force B 0.000000020718327 0.000029101593897 0.000000322650259 1 + +# Energy components: + Eewald = -214.7214222899662559 + EH = 28.5723069202201891 + Eloc = -40.0429216846552762 + Enl = -69.0116827639429999 + EvdW = -0.1193992083073895 + Exc = -90.7880219267241415 + Exc_core = 50.3731921321150651 + KE = 89.2072588085694207 +------------------------------------- + Etot = -246.5306900126914229 + TS = 0.0003228886105675 +------------------------------------- + F = -246.5310129013019775 + +LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000423 + Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) +Done! + +PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total +PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total +PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total +PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total +PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total +PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total +PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total +PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total +PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total +PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total +PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total +PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total +PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total +PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total +PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total +PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total +PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:55:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.44 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.07 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total +PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total +PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total +PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total +PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total +PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total +PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total +PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total +PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total +PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB diff --git a/tests/jdftx/io/example_files/latticeminimize_different.out b/tests/jdftx/io/example_files/latticeminimize_different.out new file mode 100644 index 0000000000..97834bb2c4 --- /dev/null +++ b/tests/jdftx/io/example_files/latticeminimize_different.out @@ -0,0 +1,1328 @@ + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Tue Apr 2 13:01:28 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001668 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Fillings Ecomponents BoundCharge DOS Kpoints +dump +dump +dump-name $VAR +elec-cutoff 25 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 +ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 +ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 +ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 +ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 +ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 +ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 7 7 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 8.185231000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 8.185231000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 8.185231000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 8.18523 0 0 ] +[ 0 8.18523 0 ] +[ 0 0 8.18523 ] +unit cell volume = 548.394 +G = +[ 0.767625 0 0 ] +[ 0 0.767625 0 ] +[ 0 0 0.767625 ] +Minimum fftbox size, Smin = [ 40 40 40 ] +Chosen fftbox size, S = [ 40 40 40 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 7x7x7 to 343 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 686 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 3274.907 , ideal nbasis = 3274.137 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 7 0 0 ] +[ 0 7 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 57.2966 0 0 ] +[ 0 57.2966 0 ] +[ 0 0 57.2966 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.309011 bohr. +Real space sum over 729 unit cells with max indices [ 4 4 4 ] +Reciprocal space sum over 3375 terms with max indices [ 7 7 7 ] + +Computing DFT-D3 correction: +# coordination-number Hf 18.301 18.301 18.301 18.301 +# coordination-number C 6.202 6.202 6.202 6.202 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.037386 +EvdW_8 = -0.065663 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +C pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.772454096 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00307 Tot: -0.00039 ] +LCAOMinimize: Iter: 0 F: -221.0597961819417208 |grad|_K: 1.384e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] +LCAOMinimize: Iter: 1 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 3.767e-01 linmin: 3.106e-01 cgtest: -9.797e-01 t[s]: 29.17 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] +LCAOMinimize: Iter: 2 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 0.000e+00 + FillingsUpdate: mu: +0.731483688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00400 Tot: -0.00001 ] +LCAOMinimize: Iter: 3 F: -222.1619759267109941 |grad|_K: 7.045e-06 alpha: 3.353e-01 linmin: -3.048e-01 cgtest: 3.815e-01 t[s]: 33.82 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.732268023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00405 Tot: -0.00002 ] +LCAOMinimize: Iter: 4 F: -222.1620333754617320 |grad|_K: 2.924e-06 alpha: 7.091e-01 linmin: 8.054e-04 cgtest: 4.487e-05 t[s]: 36.56 + FillingsUpdate: mu: +0.731988065 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00408 Tot: -0.00002 ] +LCAOMinimize: Iter: 5 F: -222.1620390191999093 |grad|_K: 1.792e-07 alpha: 4.044e-01 linmin: -5.487e-04 cgtest: 4.749e-03 t[s]: 39.30 + FillingsUpdate: mu: +0.731987070 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] +LCAOMinimize: Iter: 6 F: -222.1620390682278128 |grad|_K: 6.291e-08 alpha: 9.348e-01 linmin: 2.423e-05 cgtest: -3.746e-04 t[s]: 42.05 + FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] +LCAOMinimize: Iter: 7 F: -222.1620390699862071 |grad|_K: 3.309e-09 alpha: 2.721e-01 linmin: 1.829e-06 cgtest: 6.736e-04 t[s]: 44.78 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0926353 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 45.32 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Hf 18.301 18.301 18.301 18.301 +# coordination-number C 6.202 6.202 6.202 6.202 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.037386 +EvdW_8 = -0.065663 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] +ElecMinimize: Iter: 0 F: -222.162039069986207 |grad|_K: 3.435e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.721460193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -222.225868877326519 |grad|_K: 1.135e-05 alpha: 5.698e-01 linmin: 3.230e-04 t[s]: 50.63 + FillingsUpdate: mu: +0.723806783 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00216 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 1.06 +ElecMinimize: Iter: 2 F: -222.232123299147958 |grad|_K: 5.341e-06 alpha: 5.117e-01 linmin: 1.359e-04 t[s]: 53.98 + FillingsUpdate: mu: +0.722487824 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00121 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 1.29 +ElecMinimize: Iter: 3 F: -222.233617701533120 |grad|_K: 2.486e-06 alpha: 5.536e-01 linmin: 5.425e-04 t[s]: 57.33 + FillingsUpdate: mu: +0.722675580 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00060 Tot: -0.00004 ] + SubspaceRotationAdjust: set factor to 1.35 +ElecMinimize: Iter: 4 F: -222.233929898159374 |grad|_K: 1.277e-06 alpha: 5.386e-01 linmin: 1.854e-04 t[s]: 60.68 + FillingsUpdate: mu: +0.722699779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00033 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 1.35 +ElecMinimize: Iter: 5 F: -222.233995228188093 |grad|_K: 7.075e-07 alpha: 4.242e-01 linmin: 2.517e-05 t[s]: 64.05 + FillingsUpdate: mu: +0.722648725 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00018 Tot: -0.00001 ] + SubspaceRotationAdjust: set factor to 1.45 +ElecMinimize: Iter: 6 F: -222.234018061255512 |grad|_K: 3.788e-07 alpha: 4.807e-01 linmin: 4.450e-05 t[s]: 67.39 + FillingsUpdate: mu: +0.722717279 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.5 +ElecMinimize: Iter: 7 F: -222.234025718041522 |grad|_K: 2.104e-07 alpha: 5.621e-01 linmin: -2.787e-05 t[s]: 70.74 + FillingsUpdate: mu: +0.722721621 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00005 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.48 +ElecMinimize: Iter: 8 F: -222.234028172375162 |grad|_K: 1.233e-07 alpha: 5.835e-01 linmin: -1.229e-05 t[s]: 74.10 + FillingsUpdate: mu: +0.722684008 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.52 +ElecMinimize: Iter: 9 F: -222.234029045948205 |grad|_K: 7.434e-08 alpha: 6.052e-01 linmin: 1.137e-06 t[s]: 77.47 + FillingsUpdate: mu: +0.722710464 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.43 +ElecMinimize: Iter: 10 F: -222.234029365244652 |grad|_K: 4.953e-08 alpha: 6.085e-01 linmin: 9.168e-07 t[s]: 80.82 + FillingsUpdate: mu: +0.722707776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.51 +ElecMinimize: Iter: 11 F: -222.234029486509542 |grad|_K: 3.253e-08 alpha: 5.206e-01 linmin: 3.227e-07 t[s]: 84.17 + FillingsUpdate: mu: +0.722701519 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.54 +ElecMinimize: Iter: 12 F: -222.234029536502902 |grad|_K: 1.911e-08 alpha: 4.976e-01 linmin: 3.825e-07 t[s]: 87.53 + FillingsUpdate: mu: +0.722707658 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.46 +ElecMinimize: Iter: 13 F: -222.234029557237108 |grad|_K: 1.086e-08 alpha: 5.981e-01 linmin: -4.547e-07 t[s]: 90.91 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.674e-05 +Vacuum energy after initial minimize, F = -222.234029557237108 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 99.76 + FillingsUpdate: mu: +0.395995027 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -222.234029607432774 |grad|_K: 5.167e-09 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 102.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 103.17 + FillingsUpdate: mu: +0.393440182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 1 F: -222.234029608508962 |grad|_K: 2.414e-09 alpha: 4.242e-01 linmin: 1.028e-10 t[s]: 104.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 105.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 106.55 + FillingsUpdate: mu: +0.396011470 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.812 +ElecMinimize: Iter: 2 F: -222.234029608787381 |grad|_K: 1.441e-09 alpha: 5.031e-01 linmin: -1.892e-09 t[s]: 107.99 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.160e-07 +Single-point solvation energy estimate, DeltaF = -0.000000051550273 + +Computing DFT-D3 correction: +# coordination-number Hf 18.301 18.301 18.301 18.301 +# coordination-number C 6.202 6.202 6.202 6.202 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.037386 +EvdW_8 = -0.065663 +# Lattice vectors: +R = +[ 8.18523 0 0 ] +[ 0 8.18523 0 ] +[ 0 0 8.18523 ] +unit cell volume = 548.394 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.00246925 -1.42456e-07 -1.22282e-06 ] +[ -1.42456e-07 -0.00246925 -1.22273e-06 ] +[ -1.22282e-06 -1.22273e-06 -0.00247002 ] + +# Ionic positions in cartesian coordinates: +ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 +ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 +ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 +ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 +ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 +ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 +ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 + +# Forces in Cartesian coordinates: +force Hf -0.000000156011098 -0.000000144250825 -0.000000147284118 1 +force Hf -0.000000146031389 0.000000154054516 0.000000160916941 1 +force Hf 0.000000150499365 -0.000000157880658 0.000000166147481 1 +force Hf 0.000000159880706 0.000000162026951 -0.000000149640859 1 +force C -0.000000093975088 -0.000000087370655 0.000000086893571 1 +force C -0.000000074041392 0.000000098855368 -0.000000087483682 1 +force C 0.000000096373557 -0.000000089914444 -0.000000077790710 1 +force C 0.000000097783474 0.000000101506454 0.000000085636160 1 + +# Energy components: + A_diel = -0.0000000405040267 + Eewald = -204.8060192323239335 + EH = 21.4845608667072021 + Eloc = -29.2084155689725300 + Enl = -54.7416783738961286 + EvdW = -0.1030485828340691 + Exc = -159.7922063608591543 + Exc_core = 118.9077522843635109 + KE = 86.0250773337118630 +------------------------------------- + Etot = -222.2339776746072744 + TS = 0.0000519341801197 +------------------------------------- + F = -222.2340296087873810 + +LatticeMinimize: Iter: 0 F: -222.234029608787381 |grad|_K: 2.866e-01 t[s]: 114.50 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.127 +0.127 +0.127 +0.127 +# magnetic-moments Hf -0.000 -0.000 -0.000 -0.000 +# oxidation-state C -0.114 -0.114 -0.114 -0.114 +# magnetic-moments C +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 17.874 17.874 17.874 17.874 +# coordination-number C 6.132 6.132 6.132 6.132 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.035521 +EvdW_8 = -0.060800 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 116.07 + FillingsUpdate: mu: +0.312230561 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -222.299094697202520 |grad|_K: 4.992e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 118.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 119.47 + FillingsUpdate: mu: +0.326332454 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.06 +ElecMinimize: Iter: 1 F: -222.300604783362729 |grad|_K: 2.802e-06 alpha: 6.384e-01 linmin: 1.445e-06 t[s]: 120.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 121.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 122.83 + FillingsUpdate: mu: +0.322493591 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 2 F: -222.301026905758619 |grad|_K: 1.237e-06 alpha: 5.657e-01 linmin: 1.827e-05 t[s]: 124.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 125.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 126.20 + FillingsUpdate: mu: +0.322550003 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 3 F: -222.301105501207275 |grad|_K: 5.938e-07 alpha: 5.428e-01 linmin: 1.673e-06 t[s]: 127.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 128.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 129.60 + FillingsUpdate: mu: +0.323653209 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.11 +ElecMinimize: Iter: 4 F: -222.301125411167703 |grad|_K: 3.506e-07 alpha: 5.947e-01 linmin: 1.836e-06 t[s]: 131.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 131.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 132.97 + FillingsUpdate: mu: +0.321484571 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.18 +ElecMinimize: Iter: 5 F: -222.301130821196608 |grad|_K: 2.262e-07 alpha: 4.636e-01 linmin: 5.981e-09 t[s]: 134.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 135.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 136.33 + FillingsUpdate: mu: +0.322988896 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.21 +ElecMinimize: Iter: 6 F: -222.301133463932160 |grad|_K: 1.263e-07 alpha: 5.437e-01 linmin: -2.770e-07 t[s]: 137.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 138.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 139.70 + FillingsUpdate: mu: +0.322346388 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.19 +ElecMinimize: Iter: 7 F: -222.301134354553170 |grad|_K: 7.463e-08 alpha: 5.883e-01 linmin: 3.166e-08 t[s]: 141.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 141.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 143.10 + FillingsUpdate: mu: +0.322275006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.3 +ElecMinimize: Iter: 8 F: -222.301134648511578 |grad|_K: 4.041e-08 alpha: 5.558e-01 linmin: -8.324e-09 t[s]: 144.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 145.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 146.46 + FillingsUpdate: mu: +0.321493076 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.35 +ElecMinimize: Iter: 9 F: -222.301134745618668 |grad|_K: 2.183e-08 alpha: 6.263e-01 linmin: 3.712e-08 t[s]: 147.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 148.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 149.82 + FillingsUpdate: mu: +0.321741121 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.32 +ElecMinimize: Iter: 10 F: -222.301134770668824 |grad|_K: 1.332e-08 alpha: 5.535e-01 linmin: -4.728e-09 t[s]: 151.25 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.109e-07 + +Computing DFT-D3 correction: +# coordination-number Hf 17.874 17.874 17.874 17.874 +# coordination-number C 6.132 6.132 6.132 6.132 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.035521 +EvdW_8 = -0.060800 +# Lattice vectors: +R = +[ 8.35067 9.54428e-06 8.19266e-05 ] +[ 9.54428e-06 8.35067 8.19202e-05 ] +[ 8.19266e-05 8.19202e-05 8.35072 ] +unit cell volume = 582.326 + +# Strain tensor in Cartesian coordinates: +[ 0.0202114 1.16604e-06 1.00091e-05 ] +[ 1.16604e-06 0.0202114 1.00083e-05 ] +[ 1.00091e-05 1.00083e-05 0.0202177 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.00152778 -1.46411e-07 -1.19345e-06 ] +[ -1.46411e-07 -0.00152778 -1.19347e-06 ] +[ -1.19345e-06 -1.19347e-06 -0.00152794 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000163562865 -0.000000151889925 -0.000000155033803 1 +ion Hf 0.000045582069225 4.175373514333648 4.175399179653985 1 +ion Hf 4.175373511091145 0.000045566436115 4.175399188209508 1 +ion Hf 4.175337329488606 4.175337334513151 0.000081765966592 1 +ion C 0.000040863038361 0.000040866231873 4.175358144042556 1 +ion C 0.000004692202715 4.175332497926862 0.000040866068495 1 +ion C 4.175332492560044 0.000004675683931 0.000040879176641 1 +ion C 4.175378229447561 4.175378232861319 4.175440066162091 1 + +# Forces in Cartesian coordinates: +force Hf -0.000000030872743 -0.000000052623941 -0.000000049510354 1 +force Hf -0.000000056024247 0.000000048884739 0.000000050612260 1 +force Hf 0.000000064888352 -0.000000041052136 0.000000042366829 1 +force Hf 0.000000062721107 0.000000073417747 -0.000000059344494 1 +force C -0.000000046561451 -0.000000055272720 0.000000059474043 1 +force C -0.000000034827180 0.000000036042232 -0.000000055322111 1 +force C 0.000000051349721 -0.000000028386509 -0.000000037935291 1 +force C 0.000000042405115 0.000000045989344 0.000000031425878 1 + +# Energy components: + A_diel = -0.0000000421897881 + Eewald = -200.7482013518104225 + EH = 22.5996227601775495 + Eloc = -33.9949504699941230 + Enl = -54.6238285951832268 + EvdW = -0.0963209827898993 + Exc = -159.5171215996615501 + Exc_core = 118.9074278831665765 + KE = 85.1722914193842655 +------------------------------------- + Etot = -222.3010809789006146 + TS = 0.0000537917682045 +------------------------------------- + F = -222.3011347706688241 + +LatticeMinimize: Iter: 1 F: -222.301134770668824 |grad|_K: 1.883e-01 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 158.34 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.165 +0.165 +0.165 +0.165 +# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.152 -0.152 -0.152 -0.152 +# magnetic-moments C +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.907 16.907 16.907 16.907 +# coordination-number C 5.994 5.994 5.994 5.994 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.032207 +EvdW_8 = -0.052536 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 159.90 + FillingsUpdate: mu: +0.243667248 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -222.351717019580235 |grad|_K: 8.709e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 162.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 163.31 + FillingsUpdate: mu: +0.248607363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.62 +ElecMinimize: Iter: 1 F: -222.356315669806776 |grad|_K: 4.811e-06 alpha: 6.391e-01 linmin: -1.304e-05 t[s]: 164.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 165.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 166.68 + FillingsUpdate: mu: +0.244620344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.01 +ElecMinimize: Iter: 2 F: -222.357315753257069 |grad|_K: 2.174e-06 alpha: 4.415e-01 linmin: -3.486e-05 t[s]: 168.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 168.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 170.04 + FillingsUpdate: mu: +0.245870348 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -222.357635665705345 |grad|_K: 1.204e-06 alpha: 7.106e-01 linmin: -1.021e-04 t[s]: 171.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 172.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 173.39 + FillingsUpdate: mu: +0.246037136 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 4 F: -222.357724241736918 |grad|_K: 6.317e-07 alpha: 6.426e-01 linmin: -1.749e-06 t[s]: 174.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 175.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 176.77 + FillingsUpdate: mu: +0.245787855 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 5 F: -222.357744730770065 |grad|_K: 4.302e-07 alpha: 5.407e-01 linmin: -3.362e-07 t[s]: 178.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 179.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 180.16 + FillingsUpdate: mu: +0.245647608 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.05 +ElecMinimize: Iter: 6 F: -222.357753356981192 |grad|_K: 2.734e-07 alpha: 4.908e-01 linmin: -3.424e-07 t[s]: 181.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 182.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 183.53 + FillingsUpdate: mu: +0.245693793 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 7 F: -222.357757934113920 |grad|_K: 1.538e-07 alpha: 6.449e-01 linmin: 6.381e-07 t[s]: 184.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 185.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 186.90 + FillingsUpdate: mu: +0.245926508 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 8 F: -222.357759353290220 |grad|_K: 8.508e-08 alpha: 6.315e-01 linmin: 3.160e-07 t[s]: 188.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 189.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 190.32 + FillingsUpdate: mu: +0.246019317 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.07 +ElecMinimize: Iter: 9 F: -222.357759744993245 |grad|_K: 4.926e-08 alpha: 5.698e-01 linmin: 2.619e-08 t[s]: 191.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 192.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 193.70 + FillingsUpdate: mu: +0.245500817 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.08 +ElecMinimize: Iter: 10 F: -222.357759875499170 |grad|_K: 3.069e-08 alpha: 5.663e-01 linmin: 1.748e-08 t[s]: 195.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 195.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 197.08 + FillingsUpdate: mu: +0.245383420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 11 F: -222.357759930653799 |grad|_K: 2.080e-08 alpha: 6.166e-01 linmin: -2.566e-08 t[s]: 198.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 199.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 200.49 + FillingsUpdate: mu: +0.245414228 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.09 +ElecMinimize: Iter: 12 F: -222.357759951069056 |grad|_K: 1.343e-08 alpha: 4.970e-01 linmin: -6.360e-08 t[s]: 201.94 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.037e-06 + +Computing DFT-D3 correction: +# coordination-number Hf 16.907 16.907 16.907 16.907 +# coordination-number C 5.994 5.994 5.994 5.994 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.032207 +EvdW_8 = -0.052536 +# Lattice vectors: +R = +[ 8.66917 4.09672e-05 0.000337858 ] +[ 4.09672e-05 8.66917 0.000337856 ] +[ 0.000337857 0.000337855 8.66925 ] +unit cell volume = 651.533 + +# Strain tensor in Cartesian coordinates: +[ 0.0591233 5.00502e-06 4.12765e-05 ] +[ 5.00502e-06 0.0591233 4.12763e-05 ] +[ 4.12764e-05 4.12762e-05 0.0591335 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.000222847 6.50394e-08 -5.75838e-07 ] +[ 6.50394e-08 -0.000222847 -5.75851e-07 ] +[ -5.75838e-07 -5.75851e-07 -0.000220719 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000272767601 -0.000000319193810 -0.000000294909383 1 +ion Hf 0.000189071197564 4.334752933069314 4.334794884706649 1 +ion Hf 4.334753031025212 0.000189115222088 4.334794865019554 1 +ion Hf 4.334604588068291 4.334604572742357 0.000337527914379 1 +ion C 0.000168667701918 0.000168655961282 4.334625912847407 1 +ion C 0.000020278289406 4.334583911328771 0.000168672608535 1 +ion C 4.334584007276237 0.000020292732533 0.000168737051630 1 +ion C 4.334773393342447 4.334773356522850 4.334963680031663 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000020340782 0.000000025521198 0.000000009899876 1 +force Hf 0.000000019988706 -0.000000005750985 -0.000000002073622 1 +force Hf -0.000000002889045 0.000000016232919 -0.000000018485694 1 +force Hf -0.000000017144347 -0.000000020948566 0.000000022608809 1 +force C -0.000000002665864 0.000000023061497 -0.000000002717547 1 +force C -0.000000005127854 0.000000016746434 0.000000003142211 1 +force C -0.000000004797866 -0.000000033419865 -0.000000016407313 1 +force C 0.000000017593422 0.000000001029727 0.000000015710658 1 + +# Energy components: + A_diel = -0.0000002149175125 + Eewald = -193.3725440934978792 + EH = 24.7380977377243916 + Eloc = -42.8145458582961709 + Enl = -54.4336836351300803 + EvdW = -0.0847431171216909 + Exc = -159.0410807142179976 + Exc_core = 118.9068035152713492 + KE = 83.7440580910657815 +------------------------------------- + Etot = -222.3576382891199046 + TS = 0.0001216619491515 +------------------------------------- + F = -222.3577599510690561 + +LatticeMinimize: Iter: 2 F: -222.357759951069056 |grad|_K: 3.063e-02 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 209.12 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.232 +0.232 +0.232 +0.232 +# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.219 -0.219 -0.219 -0.219 +# magnetic-moments C +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.684 16.684 16.684 16.684 +# coordination-number C 5.963 5.963 5.963 5.963 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031592 +EvdW_8 = -0.051052 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 210.67 + FillingsUpdate: mu: +0.378573759 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359313879450809 |grad|_K: 1.549e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 212.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 214.09 + FillingsUpdate: mu: +0.374041015 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.32 +ElecMinimize: Iter: 1 F: -222.359458008818223 |grad|_K: 9.061e-07 alpha: 6.325e-01 linmin: 1.226e-07 t[s]: 215.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 216.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 217.47 + FillingsUpdate: mu: +0.373609345 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.941 +ElecMinimize: Iter: 2 F: -222.359497439307916 |grad|_K: 3.717e-07 alpha: 5.037e-01 linmin: 3.914e-06 t[s]: 218.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 219.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 220.88 + FillingsUpdate: mu: +0.374414994 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 3 F: -222.359506732075062 |grad|_K: 2.117e-07 alpha: 7.111e-01 linmin: -9.574e-08 t[s]: 222.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 223.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 224.25 + FillingsUpdate: mu: +0.375427758 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 4 F: -222.359509489817356 |grad|_K: 1.213e-07 alpha: 6.481e-01 linmin: -8.890e-08 t[s]: 225.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 226.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 227.63 + FillingsUpdate: mu: +0.375164820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.12 +ElecMinimize: Iter: 5 F: -222.359510229729494 |grad|_K: 7.925e-08 alpha: 5.299e-01 linmin: -1.520e-08 t[s]: 229.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 229.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 231.01 + FillingsUpdate: mu: +0.374304055 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.11 +ElecMinimize: Iter: 6 F: -222.359510526041362 |grad|_K: 4.915e-08 alpha: 4.969e-01 linmin: -8.108e-09 t[s]: 232.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 233.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 234.44 + FillingsUpdate: mu: +0.380523044 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.14 +ElecMinimize: Iter: 7 F: -222.359510673414661 |grad|_K: 3.113e-08 alpha: 6.423e-01 linmin: 2.201e-09 t[s]: 235.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 236.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 237.81 + FillingsUpdate: mu: +0.380711274 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.18 +ElecMinimize: Iter: 8 F: -222.359510725121595 |grad|_K: 1.796e-08 alpha: 5.618e-01 linmin: 6.500e-09 t[s]: 239.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 240.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 241.18 + FillingsUpdate: mu: +0.377699296 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.18 +ElecMinimize: Iter: 9 F: -222.359510743426682 |grad|_K: 9.175e-09 alpha: 5.976e-01 linmin: -1.921e-09 t[s]: 242.63 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.606e-07 + +Computing DFT-D3 correction: +# coordination-number Hf 16.684 16.684 16.684 16.684 +# coordination-number C 5.963 5.963 5.963 5.963 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031592 +EvdW_8 = -0.051052 +# Lattice vectors: +R = +[ 8.73161 2.23059e-05 0.000506417 ] +[ 2.23059e-05 8.73161 0.000506419 ] +[ 0.000506392 0.000506394 8.73108 ] +unit cell volume = 665.667 + +# Strain tensor in Cartesian coordinates: +[ 0.0667522 2.72514e-06 6.18696e-05 ] +[ 2.72514e-06 0.0667522 6.18699e-05 ] +[ 6.18665e-05 6.18668e-05 0.066687 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.8916e-05 7.07659e-09 -2.43114e-07 ] +[ 7.07659e-09 -2.89163e-05 -2.43065e-07 ] +[ -2.43114e-07 -2.43065e-07 -2.82934e-05 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000212785205 -0.000000240673953 -0.000000265547874 1 +ion Hf 0.000264078092667 4.366059604019387 4.365792896358148 1 +ion Hf 4.366059769436442 0.000264112931399 4.365792817553829 1 +ion Hf 4.365817666697819 4.365817579448448 0.000506138028225 1 +ion C 0.000252926516051 0.000253006899462 4.365539653759101 1 +ion C 0.000010918480862 4.365806378833152 0.000252947288367 1 +ion C 4.365806459615637 0.000010836546842 0.000252942421902 1 +ion C 4.366070871942628 4.366070720740035 4.366046020985004 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000002501870 -0.000000003839660 0.000000012406448 1 +force Hf 0.000000004529756 0.000000002504595 -0.000000003913470 1 +force Hf -0.000000003496455 0.000000008753051 0.000000018359507 1 +force Hf 0.000000014033040 0.000000015088573 -0.000000003781455 1 +force C 0.000000000162167 -0.000000016993448 0.000000009765199 1 +force C -0.000000001888893 -0.000000005710945 -0.000000007850940 1 +force C 0.000000015050394 0.000000020268668 0.000000003648315 1 +force C -0.000000000537574 0.000000015179386 -0.000000002134848 1 + +# Energy components: + A_diel = -0.0000000342439802 + Eewald = -191.9941529385470460 + EH = 25.1542877188174927 + Eloc = -44.4810783815218898 + Enl = -54.4013482880358978 + EvdW = -0.0826438241860160 + Exc = -158.9556480674575880 + Exc_core = 118.9066830425155956 + KE = 83.4945267989487121 +------------------------------------- + Etot = -222.3593739737105466 + TS = 0.0001367697161400 +------------------------------------- + F = -222.3595107434266822 + +LatticeMinimize: Iter: 3 F: -222.359510743426682 |grad|_K: 4.044e-03 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 249.72 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.245 +0.245 +0.245 +0.245 +# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.232 -0.232 -0.232 -0.232 +# magnetic-moments C +0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.650 16.650 16.650 16.650 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031503 +EvdW_8 = -0.050838 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 251.28 + FillingsUpdate: mu: +0.360951312 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359538143981922 |grad|_K: 2.250e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 253.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 254.69 + FillingsUpdate: mu: +0.359149579 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.41 +ElecMinimize: Iter: 1 F: -222.359541153942587 |grad|_K: 1.314e-07 alpha: 6.262e-01 linmin: 2.228e-08 t[s]: 256.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 256.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 258.11 + FillingsUpdate: mu: +0.361700172 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.938 +ElecMinimize: Iter: 2 F: -222.359541947806548 |grad|_K: 5.374e-08 alpha: 4.837e-01 linmin: 5.771e-07 t[s]: 259.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 260.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 261.49 + FillingsUpdate: mu: +0.368640792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.997 +ElecMinimize: Iter: 3 F: -222.359542152596902 |grad|_K: 3.096e-08 alpha: 7.472e-01 linmin: -3.667e-09 t[s]: 262.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 263.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 264.88 + FillingsUpdate: mu: +0.367101558 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.98 +ElecMinimize: Iter: 4 F: -222.359542210338986 |grad|_K: 1.765e-08 alpha: 6.343e-01 linmin: 1.704e-09 t[s]: 266.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 267.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 268.26 + FillingsUpdate: mu: +0.360916440 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.888 +ElecMinimize: Iter: 5 F: -222.359542225966351 |grad|_K: 1.126e-08 alpha: 5.283e-01 linmin: -8.613e-09 t[s]: 269.74 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.008e-07 + +Computing DFT-D3 correction: +# coordination-number Hf 16.650 16.650 16.650 16.650 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031503 +EvdW_8 = -0.050838 +# Lattice vectors: +R = +[ 8.74076 1.99991e-05 0.000587402 ] +[ 1.99991e-05 8.74076 0.000587388 ] +[ 0.00058737 0.000587356 8.74002 ] +unit cell volume = 667.746 + +# Strain tensor in Cartesian coordinates: +[ 0.0678702 2.44332e-06 7.17637e-05 ] +[ 2.44332e-06 0.0678702 7.17619e-05 ] +[ 7.17597e-05 7.1758e-05 0.0677797 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.70246e-06 1.0044e-08 -1.76326e-07 ] +[ 1.0044e-08 -1.70271e-06 -1.76362e-07 ] +[ -1.76326e-07 -1.76362e-07 -1.52683e-06 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000217727565 -0.000000272439435 -0.000000230607623 1 +ion Hf 0.000303419991629 4.370675429041593 4.370305280597720 1 +ion Hf 4.370675534739616 0.000303460632444 4.370305295552123 1 +ion Hf 4.370391853426870 4.370391815183388 0.000587080906041 1 +ion C 0.000293405060347 0.000293408895074 4.370011609681007 1 +ion C 0.000009743229514 4.370381687867564 0.000293385329580 1 +ion C 4.370381803647501 0.000009744222043 0.000293432937896 1 +ion C 4.370685495143340 4.370685441109170 4.370598901223796 1 + +# Forces in Cartesian coordinates: +force Hf -0.000000000523634 0.000000009476383 -0.000000005837429 1 +force Hf 0.000000012946733 0.000000012599692 -0.000000001159241 1 +force Hf 0.000000007779635 -0.000000000735613 -0.000000000596021 1 +force Hf 0.000000004310841 -0.000000005898654 0.000000007332535 1 +force C 0.000000004928863 0.000000003946478 -0.000000001845094 1 +force C -0.000000004395886 0.000000012761551 0.000000013745533 1 +force C 0.000000002829400 0.000000000087775 -0.000000004727148 1 +force C 0.000000007844987 0.000000005789103 0.000000008170730 1 + +# Energy components: + A_diel = -0.0000000310867839 + Eewald = -191.7946639844369372 + EH = 25.2150572078592745 + Eloc = -44.7229292006874317 + Enl = -54.3967776658142910 + EvdW = -0.0823412079835140 + Exc = -158.9434090063687677 + Exc_core = 118.9066668032456562 + KE = 83.4589933763491842 +------------------------------------- + Etot = -222.3594037089235655 + TS = 0.0001385170427945 +------------------------------------- + F = -222.3595422259663508 + +LatticeMinimize: Iter: 4 F: -222.359542225966351 |grad|_K: 2.344e-04 alpha: 1.000e+00 linmin: -9.928e-01 t[s]: 276.90 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.246 +0.246 +0.246 +0.246 +# magnetic-moments Hf +0.000 +0.000 +0.000 +0.000 +# oxidation-state C -0.234 -0.233 -0.234 -0.234 +# magnetic-moments C +0.000 +0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.649 16.649 16.649 16.649 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050826 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 278.49 + FillingsUpdate: mu: +0.363539203 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359542333553748 |grad|_K: 1.793e-08 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 280.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 281.99 + FillingsUpdate: mu: +0.359420051 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.64 +ElecMinimize: Iter: 1 F: -222.359542345843181 |grad|_K: 9.168e-09 alpha: 4.024e-01 linmin: -5.186e-08 t[s]: 283.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 284.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 285.37 + FillingsUpdate: mu: +0.359522535 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.723 +ElecMinimize: Iter: 2 F: -222.359542350891530 |grad|_K: 4.600e-09 alpha: 6.323e-01 linmin: -9.914e-08 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.856e-08 + +Computing DFT-D3 correction: +# coordination-number Hf 16.649 16.649 16.649 16.649 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050826 +# Lattice vectors: +R = +[ 8.7413 1.6619e-05 0.00064683 ] +[ 1.6619e-05 8.7413 0.000646828 ] +[ 0.000646799 0.000646797 8.7405 ] +unit cell volume = 667.865 + +# Strain tensor in Cartesian coordinates: +[ 0.0679361 2.03036e-06 7.9024e-05 ] +[ 2.03036e-06 0.0679361 7.90238e-05 ] +[ 7.90202e-05 7.902e-05 0.0678385 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.63498e-07 5.81406e-09 -9.78105e-08 ] +[ 5.81406e-09 -1.63713e-07 -9.78095e-08 ] +[ -9.78105e-08 -9.78095e-08 -9.38024e-08 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000237044624 -0.000000254134477 -0.000000260541125 1 +ion Hf 0.000331476494732 4.370975095875225 4.370575329694990 1 +ion Hf 4.370975135317167 0.000331469104269 4.370575340701976 1 +ion Hf 4.370660036683621 4.370660000437031 0.000646537020412 1 +ion C 0.000323120615229 0.000323125643126 4.370251935554797 1 +ion C 0.000008018836188 4.370651635517071 0.000323151820434 1 +ion C 4.370651671253455 0.000008036029929 0.000323121796136 1 +ion C 4.370983405872497 4.370983391449005 4.370898700914454 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000001379478 0.000000007591333 0.000000000137413 1 +force Hf 0.000000004177376 0.000000006721171 0.000000000045494 1 +force Hf 0.000000003398808 0.000000005017143 0.000000002392661 1 +force Hf 0.000000000945018 -0.000000000599303 0.000000001653421 1 +force C 0.000000003331262 0.000000002201509 0.000000002419144 1 +force C 0.000000004383419 -0.000000003326048 -0.000000003710925 1 +force C 0.000000007202433 0.000000004515077 0.000000000706939 1 +force C 0.000000000893180 0.000000002193893 0.000000001027917 1 + +# Energy components: + A_diel = -0.0000000309262255 + Eewald = -191.7832523969109957 + EH = 25.2185615577279840 + Eloc = -44.7367775387542466 + Enl = -54.3965387316494926 + EvdW = -0.0823239044291002 + Exc = -158.9427130821189280 + Exc_core = 118.9066658684398021 + KE = 83.4569744984497959 +------------------------------------- + Etot = -222.3594037601713751 + TS = 0.0001385907201428 +------------------------------------- + F = -222.3595423508915303 + +LatticeMinimize: Iter: 5 F: -222.359542350891530 |grad|_K: 2.589e-05 alpha: 1.000e+00 linmin: -8.486e-01 t[s]: 293.83 + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 +# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.234 -0.234 -0.234 -0.234 +# magnetic-moments C +0.000 +0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Hf 16.648 16.648 16.648 16.648 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050825 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 295.38 + FillingsUpdate: mu: +0.359573201 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -222.359542353467816 |grad|_K: 5.160e-09 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 297.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 298.80 + FillingsUpdate: mu: +0.357976346 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.601 +ElecMinimize: Iter: 1 F: -222.359542354483267 |grad|_K: 2.016e-09 alpha: 4.014e-01 linmin: -3.169e-06 t[s]: 300.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 301.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 302.17 + FillingsUpdate: mu: +0.358767988 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.624 +ElecMinimize: Iter: 2 F: -222.359542354746850 |grad|_K: 1.277e-09 alpha: 6.761e-01 linmin: -1.315e-06 t[s]: 303.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.747e-08 + +Computing DFT-D3 correction: +# coordination-number Hf 16.648 16.648 16.648 16.648 +# coordination-number C 5.959 5.959 5.959 5.959 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 +# diagonal-C6 C 18.21 18.21 18.21 18.21 +EvdW_6 = -0.031498 +EvdW_8 = -0.050825 +# Lattice vectors: +R = +[ 8.74136 1.46017e-05 0.000680805 ] +[ 1.46017e-05 8.74136 0.000680802 ] +[ 0.000680775 0.000680773 8.74053 ] +unit cell volume = 667.876 + +# Strain tensor in Cartesian coordinates: +[ 0.0679426 1.78391e-06 8.31748e-05 ] +[ 1.78391e-06 0.0679426 8.31745e-05 ] +[ 8.31712e-05 8.31709e-05 0.067842 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -7.8011e-08 3.34243e-09 -5.5445e-08 ] +[ 3.34243e-09 -7.78973e-08 -5.53579e-08 ] +[ -5.5445e-08 -5.53579e-08 -5.17006e-08 ] + +# Ionic positions in cartesian coordinates: +ion Hf -0.000000244350877 -0.000000235966726 -0.000000262289947 1 +ion Hf 0.000347459101582 4.371018683226609 4.370606777337351 1 +ion Hf 4.371018671527632 0.000347455658551 4.370606797896571 1 +ion Hf 4.370685567020687 4.370685562721551 0.000680517501112 1 +ion C 0.000340108522546 0.000340109565805 4.370266404656395 1 +ion C 0.000007014915717 4.370678195452665 0.000340122623384 1 +ion C 4.370678235244556 0.000007033307455 0.000340110527201 1 +ion C 4.371025923428130 4.371025952099859 4.370947140642005 1 + +# Forces in Cartesian coordinates: +force Hf 0.000000004544901 0.000000001632361 0.000000000968687 1 +force Hf 0.000000003862626 0.000000002639516 0.000000001426635 1 +force Hf 0.000000003661957 0.000000004950466 0.000000000297487 1 +force Hf 0.000000003003861 0.000000004811429 -0.000000000323347 1 +force C 0.000000006685507 0.000000006496822 -0.000000003226512 1 +force C 0.000000004428396 0.000000007607479 -0.000000000226469 1 +force C 0.000000003706315 -0.000000001648354 0.000000001834051 1 +force C 0.000000005858451 0.000000000531139 0.000000007367986 1 + +# Energy components: + A_diel = -0.0000000309094278 + Eewald = -191.7822637495885942 + EH = 25.2187886038344367 + Eloc = -44.7378986603677831 + Enl = -54.3964586018906857 + EvdW = -0.0823224054329827 + Exc = -158.9426314472692638 + Exc_core = 118.9066657781638270 + KE = 83.4567167708445794 +------------------------------------- + Etot = -222.3594037426159389 + TS = 0.0001386121309179 +------------------------------------- + F = -222.3595423547468499 + +LatticeMinimize: Iter: 6 F: -222.359542354746850 |grad|_K: 1.344e-05 alpha: 1.000e+00 linmin: -9.979e-01 t[s]: 310.20 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 +# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 +# oxidation-state C -0.234 -0.234 -0.234 -0.234 +# magnetic-moments C +0.000 +0.000 +0.000 -0.000 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'lattice' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'V_fluidTot' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -1.878213 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.357956 at state 35 ( [ +0.000000 -0.285714 +0.000000 ] spin 1 ) + mu : +0.358768 + LUMO: +0.359327 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.596252 at state 342 ( [ -0.142857 -0.142857 -0.142857 ] spin 1 ) + HOMO-LUMO gap: +0.001372 + Optical gap : +0.019955 at state 7 ( [ +0.000000 +0.142857 +0.000000 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'nbound' ... done +Dumping 'kPts' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Tue Apr 2 13:06:43 2024 (Duration: 0-0:05:14.92) +Done! + +PROFILER: augmentDensityGrid 0.002453 +/- 0.001717 s, 264 calls, 0.647710 s total +PROFILER: augmentDensityGridGrad 0.025851 +/- 0.011044 s, 158 calls, 4.084398 s total +PROFILER: augmentDensitySpherical 0.000371 +/- 0.000160 s, 45144 calls, 16.735371 s total +PROFILER: augmentDensitySphericalGrad 0.000415 +/- 0.000174 s, 33176 calls, 13.780831 s total +PROFILER: augmentOverlap 0.000244 +/- 0.000141 s, 97816 calls, 23.885533 s total +PROFILER: ColumnBundle::randomize 0.000310 +/- 0.000007 s, 171 calls, 0.053018 s total +PROFILER: diagouterI 0.001183 +/- 0.000216 s, 23085 calls, 27.299472 s total +PROFILER: EdensityAndVscloc 0.009074 +/- 0.003702 s, 133 calls, 1.206800 s total +PROFILER: EnlAndGrad 0.000671 +/- 0.000101 s, 49250 calls, 33.025529 s total +PROFILER: ExCorrCommunication 0.000660 +/- 0.001208 s, 933 calls, 0.615409 s total +PROFILER: ExCorrFunctional 0.000061 +/- 0.000106 s, 169 calls, 0.010293 s total +PROFILER: ExCorrTotal 0.003962 +/- 0.002855 s, 169 calls, 0.669629 s total +PROFILER: Idag_DiagV_I 0.002135 +/- 0.000532 s, 15391 calls, 32.856472 s total +PROFILER: initWeights 0.101311 +/- 0.000000 s, 1 calls, 0.101311 s total +PROFILER: inv(matrix) 0.000221 +/- 0.000064 s, 21033 calls, 4.644384 s total +PROFILER: matrix::diagonalize 0.001036 +/- 0.000609 s, 37965 calls, 39.345653 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 343446 calls, 2.983066 s total +PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000390 s, 23086 calls, 4.700715 s total +PROFILER: RadialFunctionR::transform 0.004136 +/- 0.007337 s, 113 calls, 0.467328 s total +PROFILER: reduceKmesh 0.000003 +/- 0.000000 s, 1 calls, 0.000003 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.079528 +/- 0.010108 s, 22 calls, 1.749610 s total +PROFILER: WavefunctionDrag 0.625887 +/- 0.081402 s, 7 calls, 4.381211 s total +PROFILER: Y*M 0.000020 +/- 0.000004 s, 227261 calls, 4.547919 s total +PROFILER: Y1^Y2 0.000030 +/- 0.000079 s, 177677 calls, 5.281989 s total + +MEMUSAGE: ColumnBundle 1.497081 GB +MEMUSAGE: complexScalarFieldTilde 0.000954 GB +MEMUSAGE: IndexArrays 0.033477 GB +MEMUSAGE: matrix 0.126654 GB +MEMUSAGE: misc 0.001647 GB +MEMUSAGE: ScalarField 0.013828 GB +MEMUSAGE: ScalarFieldTilde 0.011015 GB +MEMUSAGE: Total 1.573260 GB From f4769d7589d7738d3b09e59597a6f9924c4c7b53 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 18:44:10 -0600 Subject: [PATCH 046/203] This might be overkill but creating class series for storing input settings of different minimization stuff --- src/atomate2/jdftx/io/JStructure.py | 135 +++++++++++++++++++++++++++- 1 file changed, 131 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 8382deac27..9c431e8c3a 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -167,6 +167,136 @@ def read_converged_line(self, line_text: str) -> None: self.converged_reason = line_text.split("(")[1].split(")")[0].strip() +@dataclass +class JMinSettings(): + ''' + A class for storing generic minimization settings read from a JDFTx out file + ''' + dirUpdateScheme: str = None + linminMethod: str = None + nIterations: int = None + history: int = None + knormThreshold: float = None + energyDiffThreshold: float = None + nEnergyDiff: int = None + alphaTstart: float = None + alphaTmin: float = None + updateTestStepSize: float = None + alphaTreduceFactor: float = None + alphaTincreaseFactor: float = None + nAlphaAdjustMax: int = None + wolfeEnergyThreshold: float = None + wolfeGradientThreshold: float = None + fdTest: bool = None + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + self.dirUpdateScheme = dirUpdateScheme + self.linminMethod = linminMethod + self.nIterations = nIterations + self.history = history + self.knormThreshold = knormThreshold + self.energyDiffThreshold = energyDiffThreshold + self.nEnergyDiff = nEnergyDiff + self.alphaTstart = alphaTstart + self.alphaTmin = alphaTmin + self.updateTestStepSize = updateTestStepSize + self.alphaTreduceFactor = alphaTreduceFactor + self.alphaTincreaseFactor = alphaTincreaseFactor + self.nAlphaAdjustMax = nAlphaAdjustMax + self.wolfeEnergyThreshold = wolfeEnergyThreshold + self.wolfeGradientThreshold = wolfeGradientThreshold + self.fdTest = fdTest + +@dataclass +class JMinSettingsElectronic(JMinSettings): + ''' + A class for storing lattice minimization settings read from a JDFTx out file + ''' + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + +@dataclass +class JMinSettingsFluid(JMinSettings): + ''' + A class for storing lattice minimization settings read from a JDFTx out file + ''' + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + +@dataclass +class JMinSettingsLattice(JMinSettings): + ''' + A class for storing lattice minimization settings read from a JDFTx out file + ''' + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + +@dataclass +class JMinSettingsIonic(JMinSettings): + ''' + A class for storing ionic minimization settings read from a JDFTx out file + ''' + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + + + @dataclass class JStructure(Structure): @@ -197,10 +327,7 @@ class JStructure(Structure): def __init__(self, lattice: np.ndarray, species: list[str], coords: list[np.ndarray], site_properties: dict[str, list]): super().__init__(lattice=lattice, species=species, coords=coords, site_properties=site_properties) - # self.lattice = lattice - # self.species = species - # self.coords = coords - # self.site_properties = site_properties + @classmethod def from_text_slice(cls, text_slice: list[str], From 63a8a43a768f3cf96f86d01f6538e41ce3e20cc9 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 6 Sep 2024 19:13:22 -0600 Subject: [PATCH 047/203] Set the generic settings types upon init --- src/atomate2/jdftx/io/JDFTXOutfile.py | 96 ++++++++++++++++++++++++++- src/atomate2/jdftx/io/JStructure.py | 18 +++++ 2 files changed, 113 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 3e2687be37..ac246a4331 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -6,6 +6,7 @@ from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons +from atomate2.jdftx.io.JStructure import JStructures, JMinSettingsElectronic, JMinSettingsLattice, JMinSettingsIonic, JMinSettingsFluid, JMinSettings from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional @@ -126,6 +127,12 @@ class JDFTXOutfile(ClassPrintFormatter): prefix: str = None + jstrucs: JStructures = None + jsettings_fluid: JMinSettingsFluid = None + jsettings_electronic: JMinSettingsElectronic = None + jsettings_lattice: JMinSettingsLattice = None + jsettings_ionic: JMinSettingsIonic = None + lattice_initial: list[list[float]] = None lattice_final: list[list[float]] = None lattice: list[list[float]] = None @@ -134,6 +141,8 @@ class JDFTXOutfile(ClassPrintFormatter): c: float = None fftgrid: list[int] = None + geom_opt: bool = None + geom_opt_type: str = None # grouping fields related to electronic parameters. # Used by the get_electronic_output() method @@ -400,6 +409,85 @@ def _set_pseudo_vars_GBRV(self, text:str) -> None: self.semicore_electrons = None self.valence_electrons = None + + def _collect_settings_lines(self, text:str, start_key:str) -> list[int]: + ''' + ''' + started = False + lines = [] + for i, line in enumerate(text): + if started: + if line.strip().split()[-1].strip() == "\\": + lines.append(i) + else: + started = False + elif start_key in line: + started = True + #lines.append(i) # we DONT want to do this + elif len(lines): + break + return lines + + def _create_settings_dict(self, text:str, start_key:str) -> dict: + ''' + ''' + lines = self._collect_settings_lines(text, start_key) + settings_dict = {} + for line in lines: + line_text_list = text[line].strip().split() + key = line_text_list[0] + value = line_text_list[1] + settings_dict[key] = value + return settings_dict + + def _get_settings_object(self, text:str, settings_class: JMinSettings) -> JMinSettings: + settings_dict = self._create_settings_dict(text, settings_class.start_key) + if len(settings_dict): + settings_obj = settings_class(**settings_dict) + else: + settings_obj = None + return settings_obj + + + def _set_min_settings(self, text:str) -> None: + ''' + ''' + self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) + self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) + self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) + self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) + + def _set_geomopt_vars(self, text:str) -> None: + ''' + Set vars geom_opt and geom_opt_type for initializing self.jstrucs + + Args: + text: output of read_file for out file + ''' + if self.jsettings_ionic is None or self.jsettings_lattice is None: + self._set_min_settings(text) + # + if self.jsettings_ionic is None or self.jsettings_lattice is None: + raise ValueError("Unknown issue in setting settings objects") + else: + if self.jsettings_lattice.nIterations > 0: + self.geom_opt = True + self.geom_opt_type = "lattice" + elif self.jsettings_ionic.nIterations > 0: + self.geom_opt = True + self.geom_opt_type = "ionic" + else: + self.geom_opt = False + self.geom_opt_type = "single point" + + + def _set_jstrucs(self, text:str) -> None: + ''' + ''' + self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) + + + @@ -413,7 +501,11 @@ def from_file(cls, file_name: str): ''' instance = cls() - text = read_file(file_name) + #text = read_file(file_name) + text = read_outfile(file_name) + instance._set_min_settings(text) + instance._set_geomopt_vars(text) + instance.prefix = cls._get_prefix(text) @@ -524,6 +616,8 @@ def structure(self): ) return structure + + def calculate_filling(broadening_type, broadening, eig, EFermi): #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently # remove if use this for other code outfile reading diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 9c431e8c3a..336713f05a 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -188,6 +188,8 @@ class JMinSettings(): wolfeEnergyThreshold: float = None wolfeGradientThreshold: float = None fdTest: bool = None + # + start_flag: str = None def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, @@ -217,6 +219,8 @@ class JMinSettingsElectronic(JMinSettings): ''' A class for storing lattice minimization settings read from a JDFTx out file ''' + + start_flag: str = "electronic-minimize" def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, @@ -238,6 +242,8 @@ class JMinSettingsFluid(JMinSettings): ''' A class for storing lattice minimization settings read from a JDFTx out file ''' + + start_flag: str = "fluid-minimize" def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, @@ -259,6 +265,8 @@ class JMinSettingsLattice(JMinSettings): ''' A class for storing lattice minimization settings read from a JDFTx out file ''' + + start_flag: str = "lattice-minimize" def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, @@ -281,6 +289,9 @@ class JMinSettingsIonic(JMinSettings): A class for storing ionic minimization settings read from a JDFTx out file ''' + start_flag: str = "ionic-minimize" + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, @@ -389,6 +400,8 @@ def correct_iter_type(self, iter_type): iter_type = "LatticeMinimize" elif "ionic" in iter_type.lower(): iter_type = "IonicMinimize" + else: + iter_type = None return iter_type @@ -670,6 +683,9 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): instance.iter_type = iter_type start_idx = instance.get_start_idx(out_slice) instance.parse_out_slice(out_slice[start_idx:]) + if instance.iter_type is None and len(instance) > 1: + raise Warning("iter type interpreted as single-point calculation, but \ + multiple structures found") return instance @@ -678,6 +694,8 @@ def correct_iter_type(self, iter_type): iter_type = "LatticeMinimize" elif "ionic" in iter_type.lower(): iter_type = "IonicMinimize" + else: + iter_type = None return iter_type From e007c922c6862fab520abe5dd7d253f80730ff0c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 14:11:08 -0600 Subject: [PATCH 048/203] Functionalizing existing operations within "from_file" - there's a lot of redundancy here now with the jstrucs but I'm keeping it becuase I'm not 100% sure what the existing code is doing yet --- src/atomate2/jdftx/io/JDFTXOutfile.py | 191 ++++++++++++++------------ 1 file changed, 105 insertions(+), 86 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index ac246a4331..b233c8e4c6 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -214,7 +214,7 @@ class JDFTXOutfile(ClassPrintFormatter): # start_lines.append(i) # return start_lines - def _get_prefix(text: str) -> str: + def _get_prefix(text: list[str]) -> str: ''' Get output prefix from the out file @@ -228,7 +228,7 @@ def _get_prefix(text: str) -> str: prefix = dumpname.split('.')[0] return prefix - def _get_spinvars(text: str) -> tuple[str, int]: + def _get_spinvars(text: list[str]) -> tuple[str, int]: ''' Set spintype and Nspin from out file text for instance @@ -246,7 +246,7 @@ def _get_spinvars(text: str) -> tuple[str, int]: raise NotImplementedError('have not considered this spin yet') return spintype, Nspin - def _get_broadeningvars(text:str) -> tuple[str, float]: + def _get_broadeningvars(text:list[str]) -> tuple[str, float]: ''' Get broadening type and value from out file text @@ -262,7 +262,7 @@ def _get_broadeningvars(text:str) -> tuple[str, float]: broadening = 0 return broadening_type, broadening - def _get_truncationvars(text:str) -> tuple[str, float]: + def _get_truncationvars(text:list[str]) -> tuple[str, float]: ''' Get truncation type and value from out file text @@ -291,7 +291,7 @@ def _get_truncationvars(text:str) -> tuple[str, float]: truncation_radius = float(text[line].split()[5]) / ang_to_bohr return truncation_type, truncation_radius - def _get_elec_cutoff(text:str) -> float: + def _get_elec_cutoff(text:list[str]) -> float: ''' Get the electron cutoff from the out file text @@ -302,7 +302,7 @@ def _get_elec_cutoff(text:str) -> float: pwcut = float(text[line].split()[1]) * Ha_to_eV return pwcut - def _get_fftgrid(text:str) -> list[int]: + def _get_fftgrid(text:list[str]) -> list[int]: ''' Get the FFT grid from the out file text @@ -313,7 +313,7 @@ def _get_fftgrid(text:str) -> list[int]: fftgrid = [int(x) for x in text[line].split()[6:9]] return fftgrid - def _get_kgrid(text:str) -> list[int]: + def _get_kgrid(text:list[str]) -> list[int]: ''' Get the kpoint grid from the out file text @@ -324,8 +324,7 @@ def _get_kgrid(text:str) -> list[int]: kgrid = [int(x) for x in text[line].split()[1:4]] return kgrid - @classmethod - def _get_eigstats_varsdict(cls, text:str, prefix:str | None) -> dict[str, float]: + def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]: varsdict = {} _prefix = "" if not prefix is None: @@ -341,7 +340,7 @@ def _get_eigstats_varsdict(cls, text:str, prefix:str | None) -> dict[str, float] varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV return varsdict - def _set_eigvars(self, text:str) -> None: + def _set_eigvars(self, text:list[str]) -> None: eigstats = self._get_eigstats_varsdict(text, self.prefix) self.Emin = eigstats["Emin"] self.HOMO = eigstats["HOMO"] @@ -351,7 +350,7 @@ def _set_eigvars(self, text:str) -> None: self.Egap = eigstats["Egap"] - def _get_pp_type(self, text:str) -> str: + def _get_pp_type(self, text:list[str]) -> str: ''' ''' skey = "Reading pseudopotential file" @@ -372,7 +371,8 @@ def _get_pp_type(self, text:str) -> str: raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") return pptype - def _set_pseudo_vars(self, text:str) -> None: + + def _set_pseudo_vars(self, text:list[str]) -> None: ''' ''' self.pp_type = self._get_pp_type(text) @@ -381,7 +381,7 @@ def _set_pseudo_vars(self, text:str) -> None: elif self.pp_type == "GBRV": self._set_pseudo_vars_GBRV(text) - def _set_pseudo_vars_SG15(self, text:str) -> None: + def _set_pseudo_vars_SG15(self, text:list[str]) -> None: ''' ''' startline = find_key('---------- Setting up pseudopotentials ----------', text) @@ -400,7 +400,7 @@ def _set_pseudo_vars_SG15(self, text:str) -> None: self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged - def _set_pseudo_vars_GBRV(self, text:str) -> None: + def _set_pseudo_vars_GBRV(self, text:list[str]) -> None: ''' TODO: implement this method ''' self.total_electrons_uncharged = None @@ -410,7 +410,7 @@ def _set_pseudo_vars_GBRV(self, text:str) -> None: self.valence_electrons = None - def _collect_settings_lines(self, text:str, start_key:str) -> list[int]: + def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: ''' ''' started = False @@ -428,7 +428,7 @@ def _collect_settings_lines(self, text:str, start_key:str) -> list[int]: break return lines - def _create_settings_dict(self, text:str, start_key:str) -> dict: + def _create_settings_dict(self, text:list[str], start_key:str) -> dict: ''' ''' lines = self._collect_settings_lines(text, start_key) @@ -440,7 +440,7 @@ def _create_settings_dict(self, text:str, start_key:str) -> dict: settings_dict[key] = value return settings_dict - def _get_settings_object(self, text:str, settings_class: JMinSettings) -> JMinSettings: + def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings: settings_dict = self._create_settings_dict(text, settings_class.start_key) if len(settings_dict): settings_obj = settings_class(**settings_dict) @@ -449,7 +449,7 @@ def _get_settings_object(self, text:str, settings_class: JMinSettings) -> JMinSe return settings_obj - def _set_min_settings(self, text:str) -> None: + def _set_min_settings(self, text:list[str]) -> None: ''' ''' self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) @@ -457,7 +457,7 @@ def _set_min_settings(self, text:str) -> None: self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) - def _set_geomopt_vars(self, text:str) -> None: + def _set_geomopt_vars(self, text:list[str]) -> None: ''' Set vars geom_opt and geom_opt_type for initializing self.jstrucs @@ -481,12 +481,88 @@ def _set_geomopt_vars(self, text:str) -> None: self.geom_opt_type = "single point" - def _set_jstrucs(self, text:str) -> None: + def _set_jstrucs(self, text:list[str]) -> None: ''' ''' self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) + def _set_orb_fillings(self) -> None: + ''' + ''' + if self.broadening_type is not None: + self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi) + self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi) + else: + self.HOMO_filling = (2 / self.Nspin) + self.LUMO_filling = 0 + + + def _set_fluid(self, text: str) -> None: # Is this redundant to the fluid settings? + line = find_first_range_key('fluid ', text) + self.fluid = text[line[0]].split()[1] + if self.fluid == 'None': + self.fluid = None + + + def _set_total_electrons(self, text:str) -> None: + line = find_all_key('nElectrons', text) + if len(line) > 1: + idx = 4 + else: + idx = 1 #nElectrons was not printed in scf iterations then + self.total_electrons = float(text[line[-1]].split()[idx]) + + def _set_Nbands(self) -> None: + self.Nbands = int(math.ceil(self.total_electrons)) + + def _set_atom_vars(self, text: list[str]) -> None: + startline = find_key('Input parsed successfully', text) + endline = find_key('---------- Initializing the Grid ----------', text) + lines = find_first_range_key('ion ', text, startline = startline, endline = endline) + atom_elements = [text[x].split()[1] for x in lines] + self.Nat = len(atom_elements) + atom_coords = [text[x].split()[2:5] for x in lines] + self.atom_coords_initial = np.array(atom_coords, dtype = float) + atom_types = [] + for x in atom_elements: + if not x in atom_types: + atom_types.append(x) + self.atom_elements = atom_elements + mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) + self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements] + self.atom_types = atom_types + line = find_key('# Ionic positions in', text) + 1 + coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float) + self.atom_coords_final = coords + self.atom_coords = self.atom_coords_final.copy() + + def _set_lattice_vars(self, text: list[str]) -> None: + lines = find_all_key('R =', text) + line = lines[0] + lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr + self.lattice_initial = lattice_initial.copy() + templines = find_all_key('LatticeMinimize', text) + if len(templines) > 0: + line = templines[-1] + lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr + self.lattice_final = lattice_final.copy() + self.lattice = lattice_final.copy() + else: + self.lattice = lattice_initial.copy() + self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5 + + + def _set_ecomponents(self, text: list[str]) -> None: + line = find_key("# Energy components:", text) + self.Ecomponents = self.read_ecomponents(line, text) + + + + + + + @@ -505,26 +581,18 @@ def from_file(cls, file_name: str): text = read_outfile(file_name) instance._set_min_settings(text) instance._set_geomopt_vars(text) - - instance.prefix = cls._get_prefix(text) - spintype, Nspin = cls._get_spinvars(text) instance.spintype = spintype instance.Nspin = Nspin - broadening_type, broadening = cls._get_broadeningvars(text) instance.broadening_type = broadening_type instance.broadening = broadening - instance.kgrid = cls._get_kgrid(text) - truncation_type, truncation_radius = cls._get_truncationvars(text) instance.truncation_type = truncation_type instance.truncation_radius = truncation_radius - instance.pwcut = cls._get_elec_cutoff(text) - instance.fftgrid = cls._get_fftgrid(text) # Are these needed for DFT calcs? @@ -536,70 +604,21 @@ def from_file(cls, file_name: str): # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') instance._set_eigvars(text) - print(f"Egap: {instance.Egap}") - if instance.broadening_type is not None: - instance.HOMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.HOMO, instance.EFermi) - instance.LUMO_filling = (2 / instance.Nspin) * cls.calculate_filling(instance.broadening_type, instance.broadening, instance.LUMO, instance.EFermi) - else: - instance.HOMO_filling = (2 / instance.Nspin) - instance.LUMO_filling = 0 + instance._set_orb_fillings() instance.is_metal = instance._determine_is_metal() - - line = find_first_range_key('fluid ', text) - instance.fluid = text[line[0]].split()[1] - if instance.fluid == 'None': - instance.fluid = None - - line = find_all_key('nElectrons', text) - if len(line) > 1: - idx = 4 - else: - idx = 1 #nElectrons was not printed in scf iterations then - instance.total_electrons = float(text[line[-1]].split()[idx]) - instance.Nbands = int(math.ceil(instance.total_electrons)) - - startline = find_key('Input parsed successfully', text) - endline = find_key('---------- Initializing the Grid ----------', text) - lines = find_first_range_key('ion ', text, startline = startline, endline = endline) - atom_elements = [text[x].split()[1] for x in lines] - instance.Nat = len(atom_elements) - atom_coords = [text[x].split()[2:5] for x in lines] - instance.atom_coords_initial = np.array(atom_coords, dtype = float) - atom_types = [] - for x in atom_elements: - if not x in atom_types: - atom_types.append(x) - instance.atom_elements = atom_elements - mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) - instance.atom_elements_int = [mapping_dict[x] for x in instance.atom_elements] - instance.atom_types = atom_types - line = find_key('# Ionic positions in', text) + 1 - coords = np.array([text[i].split()[2:5] for i in range(line, line + instance.Nat)], dtype = float) - instance.atom_coords_final = coords - instance.atom_coords = instance.atom_coords_final.copy() + instance._set_fluid(text) + instance._set_total_electrons(text) + instance._set_Nbands() + instance._set_atom_vars(text) instance._set_pseudo_vars(text) - - lines = find_all_key('R =', text) - line = lines[0] - lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - instance.lattice_initial = lattice_initial.copy() - - templines = find_all_key('LatticeMinimize', text) - if len(templines) > 0: - line = templines[-1] - lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - instance.lattice_final = lattice_final.copy() - instance.lattice = lattice_final.copy() - else: - instance.lattice = lattice_initial.copy() - instance.a, instance.b, instance.c = np.sum(instance.lattice**2, axis = 1)**0.5 - + instance._set_lattice_vars(text) instance.has_solvation = instance.check_solvation() + instance._set_jstrucs(text) + #@ Cooper added @# - line = find_key("# Energy components:", text) instance.is_gc = key_exists('target-mu', text) - instance.Ecomponents = instance.read_ecomponents(line, text) + instance._set_ecomponents(text) instance._build_trajectory(templines) return instance From 1d5f207b1fce667c1e9b6182e52ae0aae129a9b8 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 14:12:22 -0600 Subject: [PATCH 049/203] Commenting this out for now - need to talk to Cooper to discuss --- src/atomate2/jdftx/io/JDFTXOutfile.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index b233c8e4c6..68e5ccad2b 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -619,7 +619,7 @@ def from_file(cls, file_name: str): #@ Cooper added @# instance.is_gc = key_exists('target-mu', text) instance._set_ecomponents(text) - instance._build_trajectory(templines) + # instance._build_trajectory(templines) return instance From bcf9ae995e04ac6384ce5c23f51180d933540ac4 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Sat, 7 Sep 2024 14:31:08 -0600 Subject: [PATCH 050/203] Made changes to base.py to get it to write input file and run jdftx. It returns a jobflow Response. Unittest_BaseJdftxMaker.py is a unit test that was used to test BaseJdftxMaker and passed. --- src/atomate2/jdftx/files.py | 38 +++ .../jdftx/jobs/Unittest_BaseJdftxMaker.py | 81 +++++ src/atomate2/jdftx/jobs/base.py | 200 ++--------- .../jdftx/jobs/sample-move-later/jdftx.out | 322 ------------------ .../jobs/sample-move-later/water.Ecomponents | 9 - .../jdftx/jobs/sample-move-later/water.n | Bin 884736 -> 0 bytes src/atomate2/jdftx/run.py | 4 +- src/atomate2/jdftx/sets/core.py | 1 - src/inputs.in | 34 ++ src/jdftx.out | 18 + src/std_err.txt | 0 11 files changed, 210 insertions(+), 497 deletions(-) create mode 100644 src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/jdftx.out delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.n create mode 100644 src/inputs.in create mode 100644 src/jdftx.out create mode 100644 src/std_err.txt diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index e69de29bb2..4e608f41fa 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -0,0 +1,38 @@ +from pathlib import Path +import logging +from typing import TYPE_CHECKING, Callable + +#if TYPE_CHECKING: +from collections.abc import Sequence + +from pymatgen.core import Structure + +from atomate2.jdftx.sets.base import JdftxInputGenerator + +logger = logging.getLogger(__name__) + +def write_jdftx_input_set( + structure: Structure, + input_set_generator: JdftxInputGenerator, + directory: str | Path = ".", + **kwargs, + ) -> None: + """ + Write JDFTx input set. + + Parameters + ---------- + structure : .Structure + A structure. + input_set_generator : .JdftxInputGenerator + A JDFTx input set generator. + directory : str or Path + The directory to write the input files to. + **kwargs + Keyword arguments to pass to :obj:`.JdftxInputSet.write_input`. + """ + + cis = input_set_generator.get_input_set(structure) + + logger.info("Writing JDFTx input set.") + cis.write_input(directory, **kwargs) \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py b/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py new file mode 100644 index 0000000000..609e2fddf7 --- /dev/null +++ b/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py @@ -0,0 +1,81 @@ +from __future__ import annotations +import unittest + +from dataclasses import dataclass, field +from typing import TYPE_CHECKING, Callable +from unittest.mock import patch, MagicMock +from pathlib import Path +from pymatgen.core import Structure +from atomate2.jdftx.sets.base import JdftxInputGenerator +from atomate2.jdftx.jobs.base import BaseJdftxMaker +import stackprinter +stackprinter.set_excepthook(style='darkbg2') + +class TestBaseJdftxMaker(unittest.TestCase): + def setUp(self): + # Create a simple cubic structure for testing + lattice = [[3.8401979337, 0.00, 0.00], + [0.00, 3.8401979337, 0.00], + [0.00, 0.00, 3.8401979337]] + species = ["Sr", "Ti", "O", "O", "O"] + coords = [[0.00, 0.00, 0.00], + [0.50, 0.50, 0.50], + [0.50, 0.50, 0.00], + [0.50, 0.00, 0.50], + [0.00, 0.50, 0.50]] + self.structure = Structure(lattice, species, coords) + + # Initialize the BaseJdftxMaker + self.maker = BaseJdftxMaker() + + @patch('atomate2.jdftx.jobs.base.write_jdftx_input_set') + @patch('atomate2.jdftx.jobs.base.run_jdftx') + @patch('atomate2.jdftx.jobs.base.Path.cwd') + @patch('atomate2.jdftx.jobs.base.Path.glob') + @patch('atomate2.jdftx.jobs.base.Path.is_file') + + def test_make(self, mock_is_file, mock_glob, mock_cwd, mock_run_jdftx, mock_write_input): + print("\nStarting test_make") + + # Set up mocks + mock_cwd.return_value = Path('/fake/path') + mock_files = [Path('/fake/path/file1.txt'), Path('/fake/path/file2.txt')] + mock_glob.return_value = mock_files + mock_is_file.return_value = True # Assume all paths are files + + + print(f"Mock setup complete. mock_files: {mock_files}") + + + # Run the make method + print("Before make() call") + response = self.maker.make(self.structure) + print("After make() call") + + print(f"\nAssertions:") + print("mock_write_input called:", mock_write_input.call_count, "times") + print("mock_run_jdftx called:", mock_run_jdftx.call_count, "times") + print("mock_cwd called:", mock_cwd.call_count, "times") + print("mock_glob called:", mock_glob.call_count, "times") + print(f"mock_is_file called: {mock_is_file.call_count} times") + + + # Check that write_jdftx_input_set was called + mock_write_input.assert_called_once() + + # Check that run_jdftx was called + mock_run_jdftx.assert_called_once() + mock_cwd.assert_called_once() + mock_glob.assert_called_once_with('*') + + # Check the Response object + self.assertEqual(response.output['directory'], '/fake/path') + # self.assertEqual(response.output['files'], ['/fake/path/file1.txt', '/fake/path/file2.txt']) + self.assertEqual(response.output['files'], [str(f) for f in mock_files]) + self.assertEqual(response.stored_data['job_type'], 'JDFTx') + self.assertEqual(response.stored_data['status'], 'completed') + + print("Repsonse:", response) + +if __name__ == '__main__': + unittest.main() \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index f735934f7f..2fc2588b4d 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -1,14 +1,11 @@ -"""Definition of base VASP job maker.""" +"""Definition of base JDFTx job maker.""" from __future__ import annotations -import warnings from dataclasses import dataclass, field from pathlib import Path -from shutil import which from typing import TYPE_CHECKING, Callable -from atomate2.jdftx.emmet.jdftx_tasks import TaskDoc from jobflow import Maker, Response, job from monty.serialization import dumpfn from pymatgen.core.trajectory import Trajectory @@ -16,35 +13,21 @@ BandStructure, BandStructureSymmLine, ) -from pymatgen.electronic_structure.dos import DOS, CompleteDos, Dos -from pymatgen.io.vasp import Chgcar, Locpot, Wavecar -from atomate2 import SETTINGS #TODO we can add JDFTx workflow default settings this way -from atomate2.common.files import gzip_output_folder + from atomate2.jdftx.sets.base import JdftxInputGenerator -from atomate2.vasp.files import copy_vasp_outputs, write_vasp_input_set -from atomate2.vasp.run import run_vasp, should_stop_children +from atomate2.jdftx.files import write_jdftx_input_set -if TYPE_CHECKING: - from pymatgen.core import Structure +from atomate2.jdftx.run import run_jdftx + +#if TYPE_CHECKING: +from pymatgen.core import Structure -_BADER_EXE_EXISTS = bool(which("bader") or which("bader.exe")) -_CHARGEMOL_EXE_EXISTS = bool( - which("Chargemol_09_26_2017_linux_parallel") - or which("Chargemol_09_26_2017_linux_serial") - or which("chargemol") -) _DATA_OBJECTS = [ # TODO update relevant list for JDFTx BandStructure, BandStructureSymmLine, - DOS, - Dos, - CompleteDos, - Locpot, - Chgcar, - Wavecar, Trajectory, "force_constants", "normalmode_eigenvecs", @@ -68,90 +51,36 @@ "ionpos", ] -# Files to zip: inputs, outputs and additionally generated files -_FILES_TO_ZIP = ( - _INPUT_FILES - + _OUTPUT_FILES - + "custodian.json" # probably won't have this output -) - -def jdftx_job(method: Callable) -> job: - """ - Decorate the ``make`` method of JDFTx job makers. - - This is a thin wrapper around :obj:`~jobflow.core.job.Job` that configures common - settings for all JDFTx jobs. For example, it ensures that large data objects - (band structures, density of states, LOCPOT, CHGCAR, etc) are all stored in the - atomate2 data store. It also configures the output schema to be a VASP - :obj:`.TaskDoc`. - - Any makers that return JDFTx jobs (not flows) should decorate the ``make`` method - with @jdftx_job. For example: - - .. code-block:: python - - class MyJjdftxMaker(BaseJdftxMaker): - @jdftx_job - def make(structure): - # code to run JDFTx job. - pass - - Parameters - ---------- - method : callable - A BaseJdftxMaker.make method. This should not be specified directly and is - implied by the decorator. - - Returns - ------- - callable - A decorated version of the make function that will generate VASP jobs. - """ - return job(method, data=_DATA_OBJECTS, output_schema=TaskDoc) @dataclass class BaseJdftxMaker(Maker): """ - Base VASP job maker. + Base JDFTx job maker. Parameters ---------- name : str The job name. - input_set_generator : .VaspInputGenerator + input_set_generator : .JdftxInputGenerator A generator used to make the input set. write_input_set_kwargs : dict - Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. - copy_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. - run_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.run_vasp`. - task_document_kwargs : dict - Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. - stop_children_kwargs : dict - Keyword arguments that will get passed to :obj:`.should_stop_children`. - write_additional_data : dict - Additional data to write to the current directory. Given as a dict of - {filename: data}. Note that if using FireWorks, dictionary keys cannot contain - the "." character which is typically used to denote file extensions. To avoid - this, use the ":" character, which will automatically be converted to ".". E.g. - ``{"my_file:txt": "contents of the file"}``. + Keyword arguments that will get passed to :obj:`.write_jdftx_input_set`. + run_jdftx_kwargs : dict + Keyword arguments that will get passed to :obj:`.run_jdftx`. + + """ name: str = "base JDFTx job" input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) write_input_set_kwargs: dict = field(default_factory=dict) - copy_vasp_kwargs: dict = field(default_factory=dict) - run_vasp_kwargs: dict = field(default_factory=dict) - task_document_kwargs: dict = field(default_factory=dict) - stop_children_kwargs: dict = field(default_factory=dict) - write_additional_data: dict = field(default_factory=dict) + run_jdftx_kwargs: dict = field(default_factory=dict) + - @jdftx_job def make( - self, structure: Structure, prev_dir: str | Path | None = None + self, structure: Structure ) -> Response: """Run a JDFTx calculation. @@ -159,94 +88,37 @@ def make( ---------- structure : Structure A pymatgen structure object. - prev_dir : str or Path or None - A previous JDFTx calculation directory to copy output files from. Returns ------- Response: A response object containing the output, detours and stop commands of the JDFTx run. """ - # copy previous inputs - from_prev = prev_dir is not None - if prev_dir is not None: - copy_vasp_outputs(prev_dir, **self.copy_vasp_kwargs) - - self.write_input_set_kwargs.setdefault("from_prev", from_prev) - - # write vasp input files - write_vasp_input_set( + # write jdftx input files + write_jdftx_input_set( structure, self.input_set_generator, **self.write_input_set_kwargs ) - # write any additional data - for filename, data in self.write_additional_data.items(): - dumpfn(data, filename.replace(":", ".")) + # run jdftx + run_jdftx(**self.run_jdftx_kwargs) - # run vasp - run_vasp(**self.run_vasp_kwargs) + current_dir = Path.cwd() - # parse vasp outputs - task_doc = get_jdftx_task_document(Path.cwd(), **self.task_document_kwargs) - task_doc.task_label = self.name + #for testing + files = list(current_dir.glob('*')) + file_paths = [str(f) for f in files if f.is_file()] - # decide whether child jobs should proceed - stop_children = should_stop_children(task_doc, **self.stop_children_kwargs) - # gzip folder - gzip_output_folder( - directory=Path.cwd(), - setting=SETTINGS.VASP_ZIP_FILES, - files_list=_FILES_TO_ZIP, + response = Response( + output={ + "directory": str(current_dir), + "files": file_paths + }, + stored_data={ + "job_type": "JDFTx", + "status": "completed" + } ) - return Response( - stop_children=stop_children, - stored_data={"custodian": task_doc.custodian}, - output=task_doc, - ) - - -def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: - """Get JDFTx Task Document using atomate2 settings.""" - # kwargs.setdefault("store_additional_json", SETTINGS.VASP_STORE_ADDITIONAL_JSON) - - # kwargs.setdefault( - # "volume_change_warning_tol", SETTINGS.VASP_VOLUME_CHANGE_WARNING_TOL - # ) - - # if SETTINGS.VASP_RUN_BADER: - # kwargs.setdefault("run_bader", _BADER_EXE_EXISTS) - # if not _BADER_EXE_EXISTS: - # warnings.warn( - # f"{SETTINGS.VASP_RUN_BADER=} but bader executable not found on path", - # stacklevel=1, - # ) - # if SETTINGS.VASP_RUN_DDEC6: - # # if VASP_RUN_DDEC6 is True but _CHARGEMOL_EXE_EXISTS is False, just silently - # # skip running DDEC6 - # run_ddec6: bool | str = _CHARGEMOL_EXE_EXISTS - # if run_ddec6 and isinstance(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR, str): - # # if DDEC6_ATOMIC_DENSITIES_DIR is a string and directory at that path - # # exists, use as path to the atomic densities - # if Path(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR).is_dir(): - # run_ddec6 = SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR - # else: - # # if the directory doesn't exist, warn the user and skip running DDEC6 - # warnings.warn( - # f"{SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR=} does not exist, skipping " - # "DDEC6", - # stacklevel=1, - # ) - # kwargs.setdefault("run_ddec6", run_ddec6) - - # if not _CHARGEMOL_EXE_EXISTS: - # warnings.warn( - # f"{SETTINGS.VASP_RUN_DDEC6=} but chargemol executable not found on " - # "path", - # stacklevel=1, - # ) - - # kwargs.setdefault("store_volumetric_data", SETTINGS.VASP_STORE_VOLUMETRIC_DATA) - - return TaskDoc.from_directory(path, **kwargs) + return response + \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out deleted file mode 100644 index eb1eaf1ae6..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out +++ /dev/null @@ -1,322 +0,0 @@ - -*************** JDFTx 1.7.0 *************** - -Start date and time: Thu Sep 5 19:16:00 2024 -Executable jdftx with command-line: -i input-tutorial.in -Running on hosts (process indices): d2320f2f7e4b (0) -Divided in process groups (process indices): 0 (0) -Resource initialization completed at t[s]: 0.00 -Run totals: 1 processes, 10 threads, 0 GPUs - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -coords-type Cartesian -core-overlap-check vector -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End ElecDensity Ecomponents -dump-name water.$VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-08 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 -ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 -ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 -ion-species GBRV/h_pbe.uspp -ion-species GBRV/o_pbe.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 10.000000000000000 0.000000000000000 0.000000000000000 \ - 0.000000000000000 10.000000000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 10.000000000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 - - - ----------- Setting up symmetries ---------- - -Found 48 point-group symmetries of the bravais lattice -Found 4 space-group symmetries with basis -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10 0 0 ] -[ 0 10 0 ] -[ 0 0 10 ] -unit cell volume = 1000 -G = -[ 0.628319 0 0 ] -[ 0 0.628319 0 ] -[ 0 0 0.628319 ] -Minimum fftbox size, Smin = [ 48 48 48 ] -Chosen fftbox size, S = [ 48 48 48 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 10 0 0 ] -[ 0 10 0 ] -[ 0 0 10 ] -unit cell volume = 1000 -G = -[ 0.628319 0 0 ] -[ 0 0.628319 0 ] -[ 0 0 0.628319 ] -Minimum fftbox size, Smin = [ 44 44 44 ] -Chosen fftbox size, S = [ 48 48 48 ] -Disabling tighter grid as its sample count matches original. - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': - Title: H. Created by USPP 7.3.6 on 2-4-15 - Reference state energy: -0.458849. 1 valence electrons in orbitals: - |100> occupation: 1 eigenvalue: -0.238595 - lMax: 0 lLocal: 1 QijEcut: 6 - 2 projectors sampled on a log grid with 395 points: - l: 0 eig: -0.238595 rCut: 1.2 - l: 0 eig: 1.000000 rCut: 1.2 - Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.20 bohrs. - -Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': - Title: O. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -15.894388. 6 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.878823 - |210> occupation: 4 eigenvalue: -0.332131 - lMax: 2 lLocal: 2 QijEcut: 6 - 5 projectors sampled on a log grid with 511 points: - l: 0 eig: -0.878823 rCut: 1.25 - l: 0 eig: 0.000000 rCut: 1.25 - l: 1 eig: -0.332132 rCut: 1.25 - l: 1 eig: 0.000000 rCut: 1.25 - l: 2 eig: 1.000000 rCut: 1.25 - Partial core density with radius 0.7 - Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 3 total atoms. - -Folded 1 k-points by 1x1x1 to 1 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 8.000000 nBands: 4 nStates: 1 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 4337.000 , ideal nbasis = 4272.076 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 3.321925 bohr. -Real space sum over 1331 unit cells with max indices [ 5 5 5 ] -Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -H pseudo-atom occupations: s ( 1 ) -O pseudo-atom occupations: s ( 2 ) p ( 4 ) - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.94 - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Total energy minimization: - T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 1.16 - - --------- Electronic minimization ----------- -ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 -ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 -ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.77 -ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 2.03 -ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.25 -ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.47 -ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.69 -ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.90 -ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.11 -ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.33 -ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.54 -ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.76 -ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.97 -ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.18 -ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.40 -ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.62 -ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian - -# Ionic positions in cartesian coordinates: -ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 -ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 -ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 - -# Forces in Cartesian coordinates: -force H 0.000000000000000 0.004267030393686 0.003209492059085 1 -force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 -force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 - -# Energy components: - Eewald = -2.1027929252573574 - EH = 12.6242865741920696 - Eloc = -34.0924822166704402 - Enl = 2.2283604612009782 - Exc = -4.3528349652691771 - Exc_core = 0.0650494059523429 - KE = 8.3648599170556359 -------------------------------------- - Etot = -17.2655537487959485 - -IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.76 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state H +0.433 +0.433 -# oxidation-state O -0.751 - - -Dumping 'water.n' ... done -Dumping 'water.Ecomponents' ... done -End date and time: Thu Sep 5 19:16:04 2024 (Duration: 0-0:00:04.77) -Done! diff --git a/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents b/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents deleted file mode 100644 index 6f01d6bc32..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents +++ /dev/null @@ -1,9 +0,0 @@ - Eewald = -2.1027929252573574 - EH = 12.6242865741920696 - Eloc = -34.0924822166704402 - Enl = 2.2283604612009782 - Exc = -4.3528349652691771 - Exc_core = 0.0650494059523429 - KE = 8.3648599170556359 -------------------------------------- - Etot = -17.2655537487959485 diff --git a/src/atomate2/jdftx/jobs/sample-move-later/water.n 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z&ACvVcmViYGn*zVcR*RbBkLUlW6094x2@#VVZ8T#+WonODroab2}J&t0Unms%S}HD zL)I0)-k*d6qBJhDX^u1Q`LXQ@-6_;X;#D!OOvU_zSy-RVi~VCJIPWl>UrP6lwcviv q_o(NeD(Xw8dYSsUsUN04reCK2{gg)_<-_E4oAP7wOrm_5y#EJEm1K|r diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 99ece3cb82..10f537f071 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -18,9 +18,11 @@ class JobType(ValueEnum): def run_jdftx( job_type: JobType | str = JobType.NORMAL, jdftx_cmd: str = "docker run -t --rm -v $PWD:/root/research jdftx jdftx", - jdftx_job_kwargs : dict[str, Any] = {}, + jdftx_job_kwargs : dict[str, Any] = None ) -> None: + jdftx_job_kwargs = jdftx_job_kwargs or {} + if job_type == JobType.NORMAL: job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs, input_file="input-tutorial.in") diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index c88d1e71fb..336ff85fc6 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -15,7 +15,6 @@ @dataclass -class RelaxSetGenerator(JdftxInputGenerator): class RelaxSetGenerator(JdftxInputGenerator): """Class to generate VASP relaxation input sets.""" diff --git a/src/inputs.in b/src/inputs.in new file mode 100644 index 0000000000..c82e8fe23b --- /dev/null +++ b/src/inputs.in @@ -0,0 +1,34 @@ +latt-move-scale 0.0 0.0 0.0 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 0 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End bandProjections +dump End DOS +band-projection-params yes no + diff --git a/src/jdftx.out b/src/jdftx.out new file mode 100644 index 0000000000..09794c8ec6 --- /dev/null +++ b/src/jdftx.out @@ -0,0 +1,18 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Sat Sep 7 18:56:21 2024 +Executable jdftx with command-line: -i input-tutorial.in +Running on hosts (process indices): 0ca33f6681fd (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs +Could not open file 'input-tutorial.in' for reading. +-------------------------------------------------------------------------- +MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD +with errorcode 1. + +NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. +You may or may not see output from other processes, depending on +exactly when Open MPI kills them. +-------------------------------------------------------------------------- diff --git a/src/std_err.txt b/src/std_err.txt new file mode 100644 index 0000000000..e69de29bb2 From c7cd7b4aaee2e4e67b7568d710dcb868dba09c3d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 15:17:00 -0600 Subject: [PATCH 051/203] Docustrings for JStructures suite --- src/atomate2/jdftx/io/JStructure.py | 383 ++++++++++++++++++++++++++-- 1 file changed, 368 insertions(+), 15 deletions(-) diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 336713f05a..a6c912a01b 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -7,7 +7,7 @@ class JEiter(): ''' - Class object for storing logged electronic minimization data for a single SCF cycle + Class object for storing logged electronic minimization data for a single SCF step ''' iter_type: str = None etype: str = None @@ -31,6 +31,14 @@ class JEiter(): @classmethod def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): + ''' + Create a JEiter object from a list of lines of text from a JDFTx out file corresponding to a single SCF step + + Args: + lines_collect (list[str]): A list of lines of text from a JDFTx out file corresponding to a single SCF step + iter_type (str): The type of electronic minimization step + etype (str): The type of energy component + ''' instance = cls() instance.iter_type = iter_type instance.etype = etype @@ -45,10 +53,28 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st return instance def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + i (int): The index of the line in the text slice + line_text (str): A line of text from a JDFTx out file + _iter_flag (str): The flag that indicates the start of a log message for a JDFTx optimization step + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = _iter_flag in line_text return is_line def read_iter_line(self, line_text: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + line_text (str): A line of text from a JDFTx out file containing the electronic minimization data + ''' + self.iter = self._get_colon_var_t1(line_text, "Iter: ") self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") @@ -58,11 +84,27 @@ def read_iter_line(self, line_text: str) -> None: def is_fillings_line(self, i: int, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + i (int): The index of the line in the text slice + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "FillingsUpdate" in line_text return is_line def read_fillings_line(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data + ''' assert "FillingsUpdate:" in fillings_line self.set_mu(fillings_line) self.set_nElectrons(fillings_line) @@ -71,16 +113,38 @@ def read_fillings_line(self, fillings_line: str) -> None: def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + i (int): The index of the line in the text slice + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "SubspaceRotationAdjust" in line_text return is_line def read_subspaceadjust_line(self, line_text: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + line_text (str): A line of text from a JDFTx out file containing the electronic minimization data + ''' self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") def set_magdata(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data + ''' _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") @@ -90,6 +154,13 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: ''' Reads a float from an elec minimization line assuming value appears as "... lkey value ..." + + Args: + linetext (str): A line of text from a JDFTx out file + lkey (str): The key to search for in the line of text + + Returns: + colon_var (float | None): The float value found in the line of text ''' colon_var = None if lkey in linetext: @@ -98,10 +169,22 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: def set_mu(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data + ''' self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV def set_nElectrons(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data + ''' self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") @@ -109,7 +192,7 @@ def set_nElectrons(self, fillings_line: str) -> None: class JEiters(list): ''' - Class object for collecting and storing a series of SCF cycles done between + Class object for collecting and storing a series of SCF steps done between geometric optimization steps ''' iter_type: str = None @@ -120,6 +203,14 @@ class JEiters(list): @classmethod def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): + ''' + Create a JEiters object from a slice of an out file's text corresponding to a series of SCF steps + + Args: + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a series of SCF steps + iter_type (str): The type of electronic minimization step + etype (str): The type of energy component + ''' super().__init__([]) instance = cls() instance._iter_flag = f"{iter_type}: Iter:" @@ -128,14 +219,14 @@ def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", instance.parse_text_slice(text_slice) return instance - # def __init__(self, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): - # super().__init__() - # self._iter_flag = f"{iter_type}: Iter:" - # self.iter_type = iter_type - # self.etype = etype - # self.parse_text_slice(text_slice) def parse_text_slice(self, text_slice: list[str]) -> None: + ''' + Parses a slice of text from a JDFTx out file corresponding to a series of SCF steps + + Args: + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a series of SCF steps + ''' lines_collect = [] _iter_flag = f"{self.iter_type}: Iter:" for line_text in text_slice: @@ -152,12 +243,28 @@ def parse_text_slice(self, text_slice: list[str]) -> None: def parse_ending_lines(self, ending_lines: list[str]) -> None: + ''' + Parses the ending lines of text from a JDFTx out file corresponding to a series of SCF steps + + Args: + ending_lines (list[str]): The ending lines of text from a JDFTx out file corresponding to a series of SCF steps + ''' for i, line in enumerate(ending_lines): if self.is_converged_line(i, line): self.read_converged_line(line) def is_converged_line(self, i: int, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + i (int): The index of the line in the text slice + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = f"{self.iter_type}: Converged" in line_text return is_line @@ -348,6 +455,12 @@ def from_text_slice(cls, text_slice: list[str], ''' Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization + + Args: + text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a single optimization step / SCF cycle + eiter_type (str): The type of electronic minimization step + iter_type (str): The type of optimization step + emin_flag (str): The flag that indicates the start of a log message for a JDFTx optimization step ''' # instance = super.__init__(lattice=np.eye(3), species=[], coords=[], site_properties={}) @@ -395,7 +508,16 @@ def from_text_slice(cls, text_slice: list[str], return instance - def correct_iter_type(self, iter_type): + def correct_iter_type(self, iter_type: str) -> str | None: + ''' + Corrects the iter_type string to match the JDFTx convention + + Args: + iter_type (str): The type of optimization step + + Returns: + iter_type (str | None): The corrected type of optimization step + ''' if "lattice" in iter_type.lower(): iter_type = "LatticeMinimize" elif "ionic" in iter_type.lower(): @@ -406,7 +528,12 @@ def correct_iter_type(self, iter_type): def init_line_collections(self) -> dict: - ''' #TODO: Move line_collections to be used as a class variable + #TODO: Move line_collections to be used as a class variable + ''' + Initializes a dictionary of line collections for each type of line in a JDFTx out file + + Returns: + dict: A dictionary of line collections for each type of line in a JDFTx out file ''' line_collections = {} for line_type in self.line_types: @@ -417,21 +544,51 @@ def init_line_collections(self) -> dict: def is_emin_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = self.emin_flag in line_text return is_line def parse_emin_lines(self, emin_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Args: + emin_lines (list[str]): A list of lines of text from a JDFTx out file containing the electronic minimization data + ''' if len(emin_lines): self.elecMinData = JEiters.from_text_slice(emin_lines, iter_type=self.eiter_type, etype=self.etype) def is_lattice_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "# Lattice vectors:" in line_text return is_line def parse_lattice_lines(self, lattice_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the lattice vectors of a JDFTx out file + + Args: + lattice_lines (list[str]): A list of lines of text from a JDFTx out file containing the lattice vectors + ''' R = None if len(lattice_lines): R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) @@ -440,11 +597,26 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: def is_strain_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "# Strain tensor in" in line_text return is_line def parse_strain_lines(self, strain_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the strain tensor of a JDFTx out file + + Args: + strain_lines (list[str]): A list of lines of text from a JDFTx out file containing the strain tensor + ''' ST = None if len(strain_lines): ST = self._bracket_num_list_str_of_3x3_to_nparray(strain_lines, i_start=1) @@ -453,11 +625,26 @@ def parse_strain_lines(self, strain_lines: list[str]) -> None: def is_stress_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "# Stress tensor in" in line_text return is_line - def parse_stress_lines(self, stress_lines: list[str]) -> bool: + def parse_stress_lines(self, stress_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the stress tensor of a JDFTx out file + + Args: + stress_lines (list[str]): A list of lines of text from a JDFTx out file containing the stress tensor + ''' ST = None if len(stress_lines): ST = self._bracket_num_list_str_of_3x3_to_nparray(stress_lines, i_start=1) @@ -466,11 +653,26 @@ def parse_stress_lines(self, stress_lines: list[str]) -> bool: def is_posns_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file containing the positions of atoms + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "# Ionic positions" in line_text return is_line def parse_posns_lines(self, posns_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the positions of a JDFTx out file + + Args: + posns_lines (list[str]): A list of lines of text from a JDFTx out file + ''' nAtoms = len(posns_lines) - 1 coords_type = posns_lines[0].split("positions in")[1].strip().split()[0].strip() posns = [] @@ -491,11 +693,26 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: def is_forces_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "# Forces in" in line_text return is_line def parse_forces_lines(self, forces_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the forces of a JDFTx out file + + Args: + forces_lines (list[str]): A list of lines of text from a JDFTx out file containing the forces + ''' nAtoms = len(forces_lines) - 1 coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0].strip() forces = [] @@ -515,11 +732,26 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: def is_ecomp_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + + Returns: + is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ''' is_line = "# Energy components" in line_text return is_line def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the energy components of a JDFTx out file + + Args: + ecomp_lines (list[str]): A list of lines of text from a JDFTx out file + ''' self.Ecomponents = {} for line in ecomp_lines: if " = " in line: @@ -532,11 +764,23 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: def is_lowdin_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file + + Args: + line_text (str): A line of text from a JDFTx out file + ''' is_line = "#--- Lowdin population analysis ---" in line_text return is_line def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to a Lowdin population analysis in a JDFTx out file + + Args: + lowdin_lines (list[str]): A list of lines of text from a JDFTx out file + ''' charges_dict = {} moments_dict = {} for line in lowdin_lines: @@ -557,16 +801,35 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: def is_charges_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis + + Args: + line_text (str): A line of text from a JDFTx out file + ''' is_line = "oxidation-state" in line_text return is_line def is_moments_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis + + Args: + line_text (str): A line of text from a JDFTx out file + ''' is_line = "magnetic-moments" in line_text return is_line def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> dict[str, float]: + ''' + Parses a line of text from a JDFTx out file corresponding to a Lowdin population analysis + + Args: + lowdin_line (str): A line of text from a JDFTx out file + lowdin_dict (dict[str, float]): A dictionary of Lowdin population analysis data + ''' tokens = [v.strip() for v in lowdin_line.strip().split()] name = tokens[2] vals = [float(x) for x in tokens[3:]] @@ -575,14 +838,33 @@ def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> def is_opt_start_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + ''' is_line = f"{self.iter_type}:" in line_text and f"Iter:" in line_text return is_line def is_opt_conv_line(self, line_text: str) -> bool: + ''' + Returns True if the line_text is the end of a JDFTx optimization step + + Args: + line_text (str): A line of text from a JDFTx out file + ''' is_line = f"{self.iter_type}: Converged" in line_text def parse_opt_lines(self, opt_lines: list[str]) -> None: + ''' + Parses the lines of text corresponding to the optimization step of a JDFTx out file + + Args: + opt_lines (list[str]): A list of lines of text from a JDFTx out file + + ''' if len(opt_lines): for line in opt_lines: if self.is_opt_start_line(line): @@ -604,9 +886,16 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: def is_generic_start_line(self, line_text: str, line_type: str) -> bool: - ''' I am choosing to map line_type to a function this way because - I've had horrible experiences with storing functions in dictionaries - in the past + # I am choosing to map line_type to a function this way because + # I've had horrible experiences with storing functions in dictionaries + # in the past + ''' + Returns True if the line_text is the start of a section of the JDFTx out file + corresponding to the line_type + + Args: + line_text (str): A line of text from a JDFTx out file + line_type (str): The type of line to check for ''' if line_type == "lowdin": return self.is_lowdin_start_line(line_text) @@ -631,6 +920,14 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tuple[list[str], bool, bool]: + ''' + Collects a line of text into a list of lines if the line is not empty, and otherwise + updates the collecting and collected flags + + Args: + line_text (str): A line of text from a JDFTx out file + generic_lines (list[str]): A list of lines of text of the same type + ''' collecting = True collected = False if not len(line_text.strip()): @@ -642,10 +939,23 @@ def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tupl def _bracket_num_list_str_of_3_to_nparray(self, line: str) -> np.ndarray: + ''' + Converts a string of the form "[ x y z ]" to a 3x1 numpy array + + Args: + line (str): A string of the form "[ x y z ]" + ''' return np.array([float(x) for x in line.split()[1:-1]]) def _bracket_num_list_str_of_3x3_to_nparray(self, lines: list[str], i_start=0) -> np.ndarray: + ''' + Converts a list of strings of the form "[ x y z ]" to a 3x3 numpy array + + Args: + lines (list[str]): A list of strings of the form "[ x y z ]" + i_start (int): The index of the first line in lines + ''' out = np.zeros([3,3]) for i in range(3): out[i,:] += self._bracket_num_list_str_of_3_to_nparray(lines[i+i_start]) @@ -656,6 +966,10 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: ''' Reads a float from an elec minimization line assuming value appears as "... lkey value ..." + + Args: + linetext (str): A line of text from a JDFTx out file + lkey (str): A string that appears before the float value in linetext ''' colon_var = None if lkey in linetext: @@ -666,6 +980,10 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: @dataclass class JStructures(list[JStructure]): + ''' + A class for storing a series of JStructure objects + ''' + out_slice_start_flag = "-------- Electronic minimization -----------" iter_type: str = None geom_converged: bool = False @@ -676,6 +994,13 @@ class JStructures(list[JStructure]): @classmethod def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): + ''' + Create a JStructures object from a slice of an out file's text corresponding + to a single JDFTx call + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + ''' super().__init__([]) instance = cls() if not iter_type in ["IonicMinimize", "LatticeMinimize"]: @@ -689,7 +1014,14 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): return instance - def correct_iter_type(self, iter_type): + def correct_iter_type(self, iter_type: str) -> str: + ''' + Corrects the iter_type to a recognizable string if it is not recognized + (None may correspond to a single-point calculation) + + Args: + iter_type (str): The iter_type to be corrected + ''' if "lattice" in iter_type.lower(): iter_type = "LatticeMinimize" elif "ionic" in iter_type.lower(): @@ -700,6 +1032,12 @@ def correct_iter_type(self, iter_type): def get_start_idx(self, out_slice: list[str]) -> int: + ''' + Returns the index of the first line of the first structure in the out_slice + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + ''' for i, line in enumerate(out_slice): if self.out_slice_start_flag in line: return i @@ -707,6 +1045,12 @@ def get_start_idx(self, out_slice: list[str]) -> int: def is_lowdin_start_line(self, line_text: str) -> bool: + ''' + Check if a line in the out file is the start of a Lowdin population analysis + + Args: + line_text (str): A line of text from a JDFTx out file + ''' is_line = "#--- Lowdin population analysis ---" in line_text return is_line @@ -734,12 +1078,21 @@ def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: return bounds_list def parse_out_slice(self, out_slice: list[str]) -> None: + ''' + Set relevant variables for the JStructures object by parsing the out_slice + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + ''' out_bounds = self.get_step_bounds(out_slice) for bounds in out_bounds: self.append(JStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], iter_type=self.iter_type)) def check_convergence(self) -> None: + ''' + Check if the geometry and electronic density of last structure in the list has converged + ''' jst = self[-1] if jst.elecMinData.converged: self.elec_converged = True From a8000a9feb29efec45b5fd55b576a42194a53653 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 15:39:02 -0600 Subject: [PATCH 052/203] test checks for GC optimizations --- tests/jdftx/io/test_JStructures.py | 64 ++++++++++++++++++++++++++++-- 1 file changed, 61 insertions(+), 3 deletions(-) diff --git a/tests/jdftx/io/test_JStructures.py b/tests/jdftx/io/test_JStructures.py index e9461a2d29..4b54cd9c06 100644 --- a/tests/jdftx/io/test_JStructures.py +++ b/tests/jdftx/io/test_JStructures.py @@ -8,6 +8,7 @@ import numpy as np ex_files_dir = Path(__file__).parents[0] / "example_files" +# ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" ex_outslice1 = [] with open(ex_outslice_fname1, "r") as f: @@ -26,18 +27,75 @@ "E-1": -246.531042396724303*Ha_to_eV, "nGeomSteps": 7, } +# +ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" +ex_outslice1 = [] +with open(ex_outslice_fname1, "r") as f: + for line in f: + ex_outslice1.append(line) +ex_outslice1_known = { + "mu0_0": 0.713855355*Ha_to_eV, + "mu0_-1": 0.703866408*Ha_to_eV, + "nEminSteps0": 18, + "etype0": "F", + "E0": -246.531007900240667*Ha_to_eV, + "conv0": True, + "mu-1_0": 0.704400512*Ha_to_eV, + "mu-1_-1": 0.704399109*Ha_to_eV, + "nEminSteps-1": 4, + "etype-1": "F", + "E-1": -246.531042396724303*Ha_to_eV, + "nGeomSteps": 7, + "conv-1": True, + "nelec0_0": 64.0, + "nelec0_-1": 64.0, + "nelec-1_0": 64.0, + "nelec-1_-1": 64.0, +} +# +ex_outslice_fname2 = ex_files_dir / "ex_out_slice_ionmin" +ex_outslice2 = [] +with open(ex_outslice_fname2, "r") as f: + for line in f: + ex_outslice2.append(line) +ex_outslice2_known = { + "mu0_0": -0.190000000*Ha_to_eV, + "mu0_-1": -0.190000000*Ha_to_eV, + "nEminSteps0": 101, + "etype0": "G", + "E0": -1058.990493255521415*Ha_to_eV, + "conv0": False, + "mu-1_0": -0.190000000*Ha_to_eV, + "mu-1_-1": -0.190000000*Ha_to_eV, + "nEminSteps-1": 13, + "etype-1": "G", + "E-1": -1059.062593502930213*Ha_to_eV, + "nGeomSteps": 7, + "conv-1": True, + "nelec0_0": 325.000000, + "nelec0_-1": 325.610434, + "nelec-1_0": 325.541001, + "nelec-1_-1": 325.541406, +} + -@pytest.mark.parametrize("ex_slice, ex_slice_known", [(ex_outslice1, ex_outslice1_known)]) -def test_JStructures(ex_slice: list[str], ex_slice_known: dict[str, float]): - jstruct = JStructures.from_out_slice(ex_slice, iter_type="lattice") +@pytest.mark.parametrize("ex_slice, ex_slice_known,iter_type", [(ex_outslice1, ex_outslice1_known, "lattice")]) +def test_JStructures(ex_slice: list[str], ex_slice_known: dict[str, float], iter_type: str): + jstruct = JStructures.from_out_slice(ex_slice, iter_type=iter_type) assert jstruct[0].elecMinData[0].mu == approx(ex_slice_known["mu0_0"]) assert jstruct[0].elecMinData[-1].mu == approx(ex_slice_known["mu0_-1"]) assert jstruct[-1].elecMinData[0].mu == approx(ex_slice_known["mu-1_0"]) assert jstruct[-1].elecMinData[-1].mu == approx(ex_slice_known["mu-1_-1"]) + assert jstruct[0].elecMinData[0].nElectrons == approx(ex_slice_known["nelec0_0"]) + assert jstruct[0].elecMinData[-1].nElectrons == approx(ex_slice_known["nelec0_-1"]) + assert jstruct[-1].elecMinData[0].nElectrons == approx(ex_slice_known["nelec-1_0"]) + assert jstruct[-1].elecMinData[-1].nElectrons == approx(ex_slice_known["nelec-1_-1"]) assert len(jstruct[0].elecMinData) == ex_slice_known["nEminSteps0"] assert len(jstruct[-1].elecMinData) == ex_slice_known["nEminSteps-1"] assert jstruct[0].etype == ex_slice_known["etype0"] assert jstruct[0].E == approx(ex_slice_known["E0"]) assert jstruct[-1].etype == ex_slice_known["etype-1"] assert jstruct[-1].E == approx(ex_slice_known["E-1"]) + assert jstruct[0].elecMinData.converged == ex_slice_known["conv0"] + assert jstruct[-1].elecMinData.converged == ex_slice_known["conv-1"] assert len(jstruct) == ex_slice_known["nGeomSteps"] \ No newline at end of file From 698e5d0a2ae0c0cae046824c093e2e1ea156363c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 15:56:42 -0600 Subject: [PATCH 053/203] Comment on deprecation --- src/atomate2/jdftx/io/JDFTXOutfile.py | 67 ++++++++++++++++++++++----- 1 file changed, 56 insertions(+), 11 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 68e5ccad2b..0d8dfc4f0e 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -35,8 +35,15 @@ def read_file(file_name: str) -> list[str]: ''' Read file into a list of str - Args: - filename: name of file to read + Parameters + ---------- + filename: Path or str + name of file to read + + Returns + ------- + text: list[str] + list of strings from file ''' with open(file_name, 'r') as f: text = f.readlines() @@ -48,9 +55,17 @@ def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: ''' Read slice of out file into a list of str - Args: - filename: name of file to read - out_slice_idx: index of output slice to read + Parameters + ---------- + filename: Path or str + name of file to read + out_slice_idx: int + index of slice to read from file + + Returns + ------- + text: list[str] + list of strings from file ''' with open(file_name, 'r') as f: _text = f.readlines() @@ -78,8 +93,29 @@ def find_key(key_input, tempfile): return line -def find_first_range_key(key_input, tempfile, startline=0, endline=-1, skip_pound = False): - #finds all lines that exactly begin with key +def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]: + ''' + Find all lines that exactly begin with key_input in a range of lines + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + startline: int + line to start searching from + endline: int + line to stop searching at + skip_pound: bool + whether to skip lines that begin with a pound sign + + Returns + ------- + L: list[int] + list of line numbers where key_input occurs + + ''' key_input = str(key_input) startlen = len(key_input) L = [] @@ -107,6 +143,8 @@ def key_exists(key_input, tempfile): return True def find_all_key(key_input, tempfile, startline = 0): + # Ben: I don't think this is deprecated by find_first_range_key, since this function + # doesn't require the key to be at the beginning of the line #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key #finds all lines where key occurs in in lines L = [] #default @@ -483,12 +521,17 @@ def _set_geomopt_vars(self, text:list[str]) -> None: def _set_jstrucs(self, text:list[str]) -> None: ''' + Set the JStructures object from the out file text + + Args: + text: output of read_file for out file ''' self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) def _set_orb_fillings(self) -> None: ''' + Calculate and set HOMO and LUMO fillings ''' if self.broadening_type is not None: self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi) @@ -506,14 +549,16 @@ def _set_fluid(self, text: str) -> None: # Is this redundant to the fluid settin def _set_total_electrons(self, text:str) -> None: - line = find_all_key('nElectrons', text) - if len(line) > 1: + lines = find_all_key('nElectrons', text) + if len(lines) > 1: idx = 4 else: idx = 1 #nElectrons was not printed in scf iterations then - self.total_electrons = float(text[line[-1]].split()[idx]) + self.total_electrons = float(text[lines[-1]].split()[idx]) - def _set_Nbands(self) -> None: + def _set_Nbands(self, text: list[str]) -> None: + ''' + ''' self.Nbands = int(math.ceil(self.total_electrons)) def _set_atom_vars(self, text: list[str]) -> None: From 2f5e4ddcaac16c0cc1980c722d3b47ee0733e35c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 16:12:35 -0600 Subject: [PATCH 054/203] Updated docustrings (got the format wrong) + changed _set_Nbands's method (previously assumed nbands was set to only the number of electrons in the calculation) --- src/atomate2/jdftx/io/JDFTXOutfile.py | 181 +++++++++++++++++++++++--- 1 file changed, 161 insertions(+), 20 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 0d8dfc4f0e..baccccdf18 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -256,8 +256,15 @@ def _get_prefix(text: list[str]) -> str: ''' Get output prefix from the out file - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file + + Returns + ------- + prefix: str + prefix of dump files for JDFTx calculation ''' prefix = None line = find_key('dump-name', text) @@ -270,8 +277,10 @@ def _get_spinvars(text: list[str]) -> tuple[str, int]: ''' Set spintype and Nspin from out file text for instance - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' line = find_key('spintype ', text) spintype = text[line].split()[1] @@ -288,8 +297,10 @@ def _get_broadeningvars(text:list[str]) -> tuple[str, float]: ''' Get broadening type and value from out file text - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' line = find_key('elec-smearing ', text) if not line is None: @@ -304,8 +315,10 @@ def _get_truncationvars(text:list[str]) -> tuple[str, float]: ''' Get truncation type and value from out file text - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', 'Spherical': 'spherical', 'Isolated': 'box'} @@ -333,8 +346,10 @@ def _get_elec_cutoff(text:list[str]) -> float: ''' Get the electron cutoff from the out file text - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' line = find_key('elec-cutoff ', text) pwcut = float(text[line].split()[1]) * Ha_to_eV @@ -344,8 +359,10 @@ def _get_fftgrid(text:list[str]) -> list[int]: ''' Get the FFT grid from the out file text - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' line = find_key('Chosen fftbox size', text) fftgrid = [int(x) for x in text[line].split()[6:9]] @@ -355,14 +372,31 @@ def _get_kgrid(text:list[str]) -> list[int]: ''' Get the kpoint grid from the out file text - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' line = find_key('kpoint-folding ', text) kgrid = [int(x) for x in text[line].split()[1:4]] return kgrid def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]: + ''' + Get the eigenvalue statistics from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + prefix: str + prefix for the eigStats section in the out file + + Returns + ------- + varsdict: dict[str, float] + dictionary of eigenvalue statistics + ''' varsdict = {} _prefix = "" if not prefix is None: @@ -379,6 +413,14 @@ def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, return varsdict def _set_eigvars(self, text:list[str]) -> None: + ''' + Set the eigenvalue statistics variables + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' eigstats = self._get_eigstats_varsdict(text, self.prefix) self.Emin = eigstats["Emin"] self.HOMO = eigstats["HOMO"] @@ -390,6 +432,17 @@ def _set_eigvars(self, text:list[str]) -> None: def _get_pp_type(self, text:list[str]) -> str: ''' + Get the pseudopotential type used in calculation + + Parameters + ---------- + text: list[str] + output of read_file for out file + + Returns + ---------- + pptype: str + Pseudopotential library used ''' skey = "Reading pseudopotential file" line = find_key(skey, text) @@ -412,6 +465,12 @@ def _get_pp_type(self, text:list[str]) -> str: def _set_pseudo_vars(self, text:list[str]) -> None: ''' + Set the pseudopotential variables + + Parameters + ---------- + text: list[str] + output of read_file for out file ''' self.pp_type = self._get_pp_type(text) if self.pp_type == "SG15": @@ -421,6 +480,12 @@ def _set_pseudo_vars(self, text:list[str]) -> None: def _set_pseudo_vars_SG15(self, text:list[str]) -> None: ''' + Set the pseudopotential variables for SG15 pseudopotentials + + Parameters + ---------- + text: list[str] + output of read_file for out file ''' startline = find_key('---------- Setting up pseudopotentials ----------', text) endline = find_first_range_key('Initialized ', text, startline = startline)[0] @@ -450,6 +515,19 @@ def _set_pseudo_vars_GBRV(self, text:list[str]) -> None: def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: ''' + Collect the lines of settings from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + start_key: str + key to start collecting settings lines + + Returns + ------- + lines: list[int] + list of line numbers where settings occur ''' started = False lines = [] @@ -468,6 +546,19 @@ def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: def _create_settings_dict(self, text:list[str], start_key:str) -> dict: ''' + Create a dictionary of settings from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + start_key: str + key to start collecting settings lines + + Returns + ------- + settings_dict: dict + dictionary of settings ''' lines = self._collect_settings_lines(text, start_key) settings_dict = {} @@ -479,6 +570,21 @@ def _create_settings_dict(self, text:list[str], start_key:str) -> dict: return settings_dict def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings: + ''' + Get the settings object from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + settings_class: JMinSettings + settings class to create object from + + Returns + ------- + settings_obj: JMinSettings + settings object + ''' settings_dict = self._create_settings_dict(text, settings_class.start_key) if len(settings_dict): settings_obj = settings_class(**settings_dict) @@ -489,6 +595,12 @@ def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> def _set_min_settings(self, text:list[str]) -> None: ''' + Set the settings objects from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file ''' self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) @@ -499,8 +611,10 @@ def _set_geomopt_vars(self, text:list[str]) -> None: ''' Set vars geom_opt and geom_opt_type for initializing self.jstrucs - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' if self.jsettings_ionic is None or self.jsettings_lattice is None: self._set_min_settings(text) @@ -523,8 +637,10 @@ def _set_jstrucs(self, text:list[str]) -> None: ''' Set the JStructures object from the out file text - Args: - text: output of read_file for out file + Parameters + ---------- + text: list[str] + output of read_file for out file ''' self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) @@ -541,7 +657,15 @@ def _set_orb_fillings(self) -> None: self.LUMO_filling = 0 - def _set_fluid(self, text: str) -> None: # Is this redundant to the fluid settings? + def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings? + ''' + Set the fluid class variable + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' line = find_first_range_key('fluid ', text) self.fluid = text[line[0]].split()[1] if self.fluid == 'None': @@ -549,6 +673,14 @@ def _set_fluid(self, text: str) -> None: # Is this redundant to the fluid settin def _set_total_electrons(self, text:str) -> None: + ''' + Set the total_Electrons class variable + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' lines = find_all_key('nElectrons', text) if len(lines) > 1: idx = 4 @@ -558,8 +690,17 @@ def _set_total_electrons(self, text:str) -> None: def _set_Nbands(self, text: list[str]) -> None: ''' + Set the Nbands class variable + + Parameters + ---------- + text: list[str] + output of read_file for out file ''' - self.Nbands = int(math.ceil(self.total_electrons)) + lines = self.find_all_key('elec-n-bands', text) + line = lines[0] + nbands = int(text[line].strip().split()[-1].strip()) + self.Nbands = nbands def _set_atom_vars(self, text: list[str]) -> None: startline = find_key('Input parsed successfully', text) From 7f9b1561757f135c935fc20342d20b061451e039 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 16:14:48 -0600 Subject: [PATCH 055/203] docustrings --- src/atomate2/jdftx/io/JDFTXOutfile.py | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index baccccdf18..47da401d8a 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -703,6 +703,13 @@ def _set_Nbands(self, text: list[str]) -> None: self.Nbands = nbands def _set_atom_vars(self, text: list[str]) -> None: + ''' + Set the atom variables + + Parameters + ---------- + text: list[str] + output of read_file for out file''' startline = find_key('Input parsed successfully', text) endline = find_key('---------- Initializing the Grid ----------', text) lines = find_first_range_key('ion ', text, startline = startline, endline = endline) @@ -724,6 +731,14 @@ def _set_atom_vars(self, text: list[str]) -> None: self.atom_coords = self.atom_coords_final.copy() def _set_lattice_vars(self, text: list[str]) -> None: + ''' + Set the lattice variables + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' lines = find_all_key('R =', text) line = lines[0] lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr @@ -740,6 +755,14 @@ def _set_lattice_vars(self, text: list[str]) -> None: def _set_ecomponents(self, text: list[str]) -> None: + ''' + Set the energy components dictionary + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' line = find_key("# Energy components:", text) self.Ecomponents = self.read_ecomponents(line, text) From a1e9a67821247d6d42a3d7e3496abb70975235e2 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 16:15:24 -0600 Subject: [PATCH 056/203] Consistent indentation --- src/atomate2/jdftx/io/JDFTXOutfile.py | 64 +- .../io/example_files/.example_sp.out.swp | Bin 0 -> 16384 bytes .../io/example_files/ex_out_slice_ionmin | 6732 +++++++++++++++++ 3 files changed, 6764 insertions(+), 32 deletions(-) create mode 100644 tests/jdftx/io/example_files/.example_sp.out.swp create mode 100644 tests/jdftx/io/example_files/ex_out_slice_ionmin diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 47da401d8a..f92949f196 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -32,46 +32,46 @@ def wrapper(filename): @check_file_exists def read_file(file_name: str) -> list[str]: - ''' - Read file into a list of str + ''' + Read file into a list of str - Parameters - ---------- - filename: Path or str - name of file to read + Parameters + ---------- + filename: Path or str + name of file to read - Returns - ------- - text: list[str] - list of strings from file - ''' - with open(file_name, 'r') as f: - text = f.readlines() - return text + Returns + ------- + text: list[str] + list of strings from file + ''' + with open(file_name, 'r') as f: + text = f.readlines() + return text @check_file_exists def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: - ''' - Read slice of out file into a list of str + ''' + Read slice of out file into a list of str - Parameters - ---------- - filename: Path or str - name of file to read - out_slice_idx: int - index of slice to read from file + Parameters + ---------- + filename: Path or str + name of file to read + out_slice_idx: int + index of slice to read from file - Returns - ------- - text: list[str] - list of strings from file - ''' - with open(file_name, 'r') as f: - _text = f.readlines() - start_lines = get_start_lines(text, add_end=True) - text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] - return text + Returns + ------- + text: list[str] + list of strings from file + ''' + with open(file_name, 'r') as f: + _text = f.readlines() + start_lines = get_start_lines(text, add_end=True) + text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] + return text def find_key(key_input, tempfile): diff --git a/tests/jdftx/io/example_files/.example_sp.out.swp b/tests/jdftx/io/example_files/.example_sp.out.swp new file mode 100644 index 0000000000000000000000000000000000000000..6ab5713e3434bac51a37b26f1865688c30bfdc9f GIT binary patch literal 16384 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(git hash e155c65d) *************** + +Start date and time: Wed Jun 5 01:17:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001652 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 8.21814 4.57743 20.4455 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints +dump +dump +dump +dump-name $VAR +elec-cutoff 25 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 195 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 12.348814000000001 6.161090000000000 0.000000000000000 \ + 0.000000000000000 10.702064999999999 0.000000000000000 \ + 0.539642000000000 0.539642000000000 70.750715000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +target-mu -0.19 no + +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 70.7507 ] +unit cell volume = 9350.26 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00388087 -0.00224385 0.0888074 ] +Minimum fftbox size, Smin = [ 56 56 320 ] +Chosen fftbox size, S = [ 56 56 320 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': + Title: N. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -9.763716. 5 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.681964 + |210> occupation: 3 eigenvalue: -0.260726 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 491 points: + l: 0 eig: -0.681964 rCut: 1.15 + l: 0 eig: 0.000000 rCut: 1.15 + l: 1 eig: -0.260729 rCut: 1.2 + l: 1 eig: 0.500000 rCut: 1.2 + Partial core density with radius 0.8 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.20 bohrs. + +Initialized 3 species with 41 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 325.000000 nBands: 195 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 55826.812 , ideal nbasis = 55824.864 + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 141.501 ] +unit cell volume = 18700.5 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00194044 -0.00112192 0.0444037 ] +Chosen fftbox size, S = [ 56 56 640 ] +Integer grid location selected as the embedding center: + Grid: [ 25 24 90 ] + Lattice: [ 0.452104 0.427715 0.282269 ] + Cartesian: [ 8.21814 4.57743 20.4455 ] +Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] + +Initializing DFT-D2 calculator for fluid / solvation: + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.703087 bohr. +Real space sum over 1125 unit cells with max indices [ 7 7 2 ] +Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +C pseudo-atom occupations: s ( 2 ) p ( 2 ) +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +N pseudo-atom occupations: s ( 2 ) p ( 3 ) + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] +LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] +LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 +LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] +LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] +LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] +LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] +LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] +LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] +LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 +LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. +LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] +LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] +LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] +LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] +LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] +LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] +LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] +LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] +LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] +LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] +LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] +LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] +LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] +LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] +LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] +LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] +LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0137949 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Grand-canonical (fixed-potential) DFT: + R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 97.80 + + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 + FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] + SubspaceRotationAdjust: set factor to 0.53 +ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 + FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.255 +ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. + FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 + FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] + SubspaceRotationAdjust: set factor to 0.109 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. + FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 + FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. + FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] + SubspaceRotationAdjust: set factor to 0.0795 +ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 + FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 + FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 + FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] + SubspaceRotationAdjust: set factor to 0.0671 +ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 + FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 + FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] + SubspaceRotationAdjust: set factor to 0.0427 +ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. + FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.0291 +ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 + FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] + SubspaceRotationAdjust: set factor to 0.041 +ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 + FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] + SubspaceRotationAdjust: set factor to 0.036 +ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 + FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 + FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 + FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 + FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 + FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 + FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 + FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 + FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 + FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 + FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 + FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 + FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] + SubspaceRotationAdjust: set factor to 0.0311 +ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 + FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 + FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 + FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] + SubspaceRotationAdjust: set factor to 0.0315 +ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 + FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 + FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 + FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 + FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 + FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] + SubspaceRotationAdjust: set factor to 0.0391 +ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 + FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 + FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 + FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 + FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 + FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] + SubspaceRotationAdjust: set factor to 0.0284 +ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 + FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 + FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 + FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] + SubspaceRotationAdjust: set factor to 0.0272 +ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 + FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 + FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 + FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] + SubspaceRotationAdjust: set factor to 0.0306 +ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 + FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 + FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 + FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 + FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 + FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 + FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 + FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 + FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 + FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. + FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 + FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 +ElecMinimize: Bad step direction: g.d > 0. +ElecMinimize: Undoing step. +ElecMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 + FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] + SubspaceRotationAdjust: set factor to 0.018 +ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. + FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] + SubspaceRotationAdjust: set factor to 0.0226 +ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 + FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 + FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 + FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] + SubspaceRotationAdjust: set factor to 0.024 +ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 + FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] + SubspaceRotationAdjust: set factor to 0.0267 +ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 + FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 + FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] + SubspaceRotationAdjust: set factor to 0.0243 +ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 + FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] + SubspaceRotationAdjust: set factor to 0.0223 +ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 + FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] + SubspaceRotationAdjust: set factor to 0.0261 +ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 + FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 + FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] + SubspaceRotationAdjust: set factor to 0.0256 +ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 + FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 + FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 + FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] + SubspaceRotationAdjust: set factor to 0.0343 +ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 + FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 + FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] + SubspaceRotationAdjust: set factor to 0.0423 +ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 + FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 + FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 + FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 + FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 + FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] + SubspaceRotationAdjust: set factor to 0.0475 +ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 + FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] + SubspaceRotationAdjust: set factor to 0.0507 +ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 + FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] + SubspaceRotationAdjust: set factor to 0.0501 +ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 + FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] + SubspaceRotationAdjust: set factor to 0.0606 +ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 + FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 + FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 + FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] + SubspaceRotationAdjust: set factor to 0.0645 +ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 + FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] + SubspaceRotationAdjust: set factor to 0.0716 +ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 + FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 + FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 + FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 + FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 + FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 + FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] + SubspaceRotationAdjust: set factor to 0.0757 +ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 + FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] + SubspaceRotationAdjust: set factor to 0.0846 +ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 + FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 + FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 + FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] + SubspaceRotationAdjust: set factor to 0.0917 +ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 + FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] + SubspaceRotationAdjust: set factor to 0.0977 +ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 + FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.184e-03 +Vacuum energy after initial minimize, F = -1058.928482659418250 + +Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] +ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] + SubspaceRotationAdjust: set factor to 0.0247 +ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] + SubspaceRotationAdjust: set factor to 0.0339 +ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] + SubspaceRotationAdjust: set factor to 0.0439 +ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] + SubspaceRotationAdjust: set factor to 0.0649 +ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] + SubspaceRotationAdjust: set factor to 0.0832 +ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] + SubspaceRotationAdjust: set factor to 0.282 +ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] + SubspaceRotationAdjust: set factor to 0.409 +ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] + SubspaceRotationAdjust: set factor to 0.54 +ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] + SubspaceRotationAdjust: set factor to 0.598 +ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] + SubspaceRotationAdjust: set factor to 0.68 +ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] + SubspaceRotationAdjust: set factor to 0.678 +ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] + SubspaceRotationAdjust: set factor to 0.919 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] + SubspaceRotationAdjust: set factor to 0.569 +ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] + SubspaceRotationAdjust: set factor to 0.12 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] + SubspaceRotationAdjust: set factor to 0.0382 +ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] + SubspaceRotationAdjust: set factor to 0.0353 +ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] + SubspaceRotationAdjust: set factor to 0.0346 +ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] + SubspaceRotationAdjust: set factor to 0.0348 +ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] + SubspaceRotationAdjust: set factor to 0.0364 +ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] + SubspaceRotationAdjust: set factor to 0.0444 +ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] + SubspaceRotationAdjust: set factor to 0.0429 +ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] + SubspaceRotationAdjust: set factor to 0.0449 +ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] + SubspaceRotationAdjust: set factor to 0.0493 +ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] + SubspaceRotationAdjust: set factor to 0.0563 +ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] + SubspaceRotationAdjust: set factor to 0.0631 +ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] + SubspaceRotationAdjust: set factor to 0.0943 +ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] + SubspaceRotationAdjust: set factor to 0.0814 +ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-04 +Single-point solvation energy estimate, DeltaG = -0.062010596103164 + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +# Ionic positions in cartesian coordinates: +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 + +# Forces in Cartesian coordinates: +force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 +force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 +force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 +force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 +force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 +force C 0.000313351282455 0.009280009598958 0.003550903720212 1 +force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 +force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 +force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 +force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 +force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 +force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 +force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 +force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 +force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 +force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 +force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 +force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 +force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 +force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 +force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 +force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 +force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 +force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 +force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 +force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 +force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 +force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 +force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 +force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 +force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 +force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 +force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 +force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 +force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 +force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 +force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 +force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 +force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 +force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 +force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 + +# Energy components: + A_diel = -0.5520817657706983 + Eewald = 38770.7949928904708941 + EH = 39738.1618029754172312 + Eloc = -79577.9549065649043769 + Enl = -270.1277374653776633 + EvdW = -0.3326955674138712 + Exc = -796.5618471953540620 + Exc_core = 594.6256479051780843 + KE = 421.1007285301809588 + MuShift = -0.0084208898122683 +------------------------------------- + Etot = -1120.8545171473820119 + TS = 0.0019585648597569 +------------------------------------- + F = -1120.8564757122417177 + muN = -61.8659824567202961 +------------------------------------- + G = -1058.9904932555214145 + +IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 + +#--- Lowdin population analysis --- +# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 +# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 +# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 +# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 +# oxidation-state N -1.094 +# magnetic-moments N -0.027 + + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] +ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] + SubspaceRotationAdjust: set factor to 0.0938 +ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] + SubspaceRotationAdjust: set factor to 0.0801 +ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] + SubspaceRotationAdjust: set factor to 0.0574 +ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] + SubspaceRotationAdjust: set factor to 0.0495 +ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] + SubspaceRotationAdjust: set factor to 0.083 +ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] + SubspaceRotationAdjust: set factor to 0.0825 +ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] + SubspaceRotationAdjust: set factor to 0.0344 +ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0356 +ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] + SubspaceRotationAdjust: set factor to 0.0424 +ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] + SubspaceRotationAdjust: set factor to 0.0624 +ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0586 +ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.185e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 +Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] +ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] + SubspaceRotationAdjust: set factor to 0.0325 +ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] + SubspaceRotationAdjust: set factor to 0.0235 +ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] + SubspaceRotationAdjust: set factor to 0.0251 +ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] + SubspaceRotationAdjust: set factor to 0.0271 +ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] + SubspaceRotationAdjust: set factor to 0.034 +ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] + SubspaceRotationAdjust: set factor to 0.0372 +ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] + SubspaceRotationAdjust: set factor to 0.0457 +ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] + SubspaceRotationAdjust: set factor to 0.0516 +ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] + SubspaceRotationAdjust: set factor to 0.0537 +ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] + SubspaceRotationAdjust: set factor to 0.0576 +ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] + SubspaceRotationAdjust: set factor to 0.0613 +ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] + SubspaceRotationAdjust: set factor to 0.0668 +ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] + SubspaceRotationAdjust: set factor to 0.0823 +ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] + SubspaceRotationAdjust: set factor to 0.0898 +ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] + SubspaceRotationAdjust: set factor to 0.0946 +ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] + SubspaceRotationAdjust: set factor to 0.0931 +ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] + SubspaceRotationAdjust: set factor to 0.137 +ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.240e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 + +# Ionic positions in cartesian coordinates: +ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 +ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 +ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 +ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 +ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 +ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 +ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 +ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 +ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 + +# Forces in Cartesian coordinates: +force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 +force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 +force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 +force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 +force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 +force C -0.000054415932264 0.004299284865123 0.005140866661383 1 +force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 +force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 +force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 +force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 +force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 +force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 +force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 +force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 +force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 +force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 +force C -0.000047774071816 0.000479137029067 0.001623561632319 1 +force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 +force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 +force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 +force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 +force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 +force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 +force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 +force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 +force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 +force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 +force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 +force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 +force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 +force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 +force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 +force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 +force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 +force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 +force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 +force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 +force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 +force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 +force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 +force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 + +# Energy components: + A_diel = -0.5707683957829115 + Eewald = 38756.7710350306733744 + EH = 39732.6852943400299409 + Eloc = -79558.4555548908829223 + Enl = -270.1289788131679757 + EvdW = -0.3325608525674292 + Exc = -796.5774800527392472 + Exc_core = 594.6256223180482721 + KE = 421.1049263588306530 + MuShift = -0.0088016449665616 +------------------------------------- + Etot = -1120.8872666025299623 + TS = 0.0019273280457110 +------------------------------------- + F = -1120.8891939305756296 + muN = -61.8712266671527331 +------------------------------------- + G = -1059.0179672634228609 + +IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 + +#--- Lowdin population analysis --- +# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 +# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 +# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 +# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 +# oxidation-state N -1.036 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] +ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] + SubspaceRotationAdjust: set factor to 0.0875 +ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] + SubspaceRotationAdjust: set factor to 0.086 +ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] + SubspaceRotationAdjust: set factor to 0.0361 +ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] + SubspaceRotationAdjust: set factor to 0.051 +ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] + SubspaceRotationAdjust: set factor to 0.0442 +ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0281 +ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] + SubspaceRotationAdjust: set factor to 0.0342 +ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] + SubspaceRotationAdjust: set factor to 0.0443 +ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] + SubspaceRotationAdjust: set factor to 0.0589 +ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.791e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 +Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] +ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] + SubspaceRotationAdjust: set factor to 0.0308 +ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] + SubspaceRotationAdjust: set factor to 0.0407 +ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] + SubspaceRotationAdjust: set factor to 0.0418 +ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] + SubspaceRotationAdjust: set factor to 0.0351 +ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] + SubspaceRotationAdjust: set factor to 0.0302 +ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.0263 +ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] + SubspaceRotationAdjust: set factor to 0.0289 +ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] + SubspaceRotationAdjust: set factor to 0.0242 +ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] + SubspaceRotationAdjust: set factor to 0.035 +ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] + SubspaceRotationAdjust: set factor to 0.0388 +ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] + SubspaceRotationAdjust: set factor to 0.0532 +ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] + SubspaceRotationAdjust: set factor to 0.0822 +ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] + SubspaceRotationAdjust: set factor to 0.079 +ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] + SubspaceRotationAdjust: set factor to 0.0984 +ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] + SubspaceRotationAdjust: set factor to 0.0911 +ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] + SubspaceRotationAdjust: set factor to 0.0787 +ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] + SubspaceRotationAdjust: set factor to 0.0833 +ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] + SubspaceRotationAdjust: set factor to 0.261 +ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] + SubspaceRotationAdjust: set factor to 0.3 +ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.347e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 + +# Ionic positions in cartesian coordinates: +ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 +ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 +ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 +ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 +ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 +ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 +ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 +ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 +ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 + +# Forces in Cartesian coordinates: +force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 +force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 +force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 +force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 +force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 +force C 0.000064497720986 0.005164250476068 0.004620663040566 1 +force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 +force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 +force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 +force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 +force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 +force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 +force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 +force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 +force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 +force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 +force C -0.000034812838480 0.000198684579589 0.002158680190135 1 +force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 +force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 +force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 +force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 +force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 +force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 +force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 +force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 +force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 +force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 +force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 +force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 +force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 +force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 +force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 +force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 +force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 +force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 +force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 +force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 +force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 +force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 +force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 +force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 + +# Energy components: + A_diel = -0.6017999088258488 + Eewald = 38747.6436483572615543 + EH = 39727.2466259735301719 + Eloc = -79543.9370673291268758 + Enl = -270.1374359284492357 + EvdW = -0.3325479994262917 + Exc = -796.6218297879697730 + Exc_core = 594.6254758271419405 + KE = 421.2131575782876212 + MuShift = -0.0087621959431202 +------------------------------------- + Etot = -1120.9105354135226662 + TS = 0.0018592357082178 +------------------------------------- + F = -1120.9123946492309187 + muN = -61.8706833285322375 +------------------------------------- + G = -1059.0417113206985960 + +IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 + +#--- Lowdin population analysis --- +# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 +# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 +# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 +# oxidation-state N -0.958 +# magnetic-moments N -0.030 + + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 +Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] +ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] + SubspaceRotationAdjust: set factor to 0.0726 +ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] + SubspaceRotationAdjust: set factor to 0.0611 +ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] + SubspaceRotationAdjust: set factor to 0.0451 +ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] + SubspaceRotationAdjust: set factor to 0.0295 +ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] + SubspaceRotationAdjust: set factor to 0.0591 +ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] + SubspaceRotationAdjust: set factor to 0.074 +ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.075 +ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] + SubspaceRotationAdjust: set factor to 0.0674 +ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] + SubspaceRotationAdjust: set factor to 0.0797 +ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] + SubspaceRotationAdjust: set factor to 0.0677 +ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] + SubspaceRotationAdjust: set factor to 0.0684 +ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.630e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 + +# Ionic positions in cartesian coordinates: +ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 +ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 +ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 +ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 +ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 +ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 +ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 +ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 +ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 + +# Forces in Cartesian coordinates: +force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 +force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 +force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 +force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 +force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 +force C 0.000020202100229 0.004191701608925 0.003307755851012 1 +force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 +force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 +force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 +force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 +force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 +force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 +force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 +force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 +force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 +force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 +force C -0.000055294629132 0.000251629221638 0.002138593305189 1 +force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 +force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 +force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 +force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 +force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 +force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 +force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 +force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 +force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 +force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 +force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 +force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 +force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 +force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 +force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 +force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 +force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 +force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 +force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 +force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 +force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 +force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 +force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 +force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 + +# Energy components: + A_diel = -0.6118388452893918 + Eewald = 38749.0553856746046222 + EH = 39728.1279658669227501 + Eloc = -79546.2562491338321706 + Enl = -270.1410790056738165 + EvdW = -0.3326080487741668 + Exc = -796.6406216852557236 + Exc_core = 594.6255026577516674 + KE = 421.2684762030652337 + MuShift = -0.0086197941512999 +------------------------------------- + Etot = -1120.9136861106244396 + TS = 0.0018157133271025 +------------------------------------- + F = -1120.9155018239514447 + muN = -61.8687220025886688 +------------------------------------- + G = -1059.0467798213628612 + +IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 +# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 +# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 +# oxidation-state N -0.931 +# magnetic-moments N -0.024 + + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 +Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] +ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] + SubspaceRotationAdjust: set factor to 0.0598 +ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] + SubspaceRotationAdjust: set factor to 0.0421 +ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] + SubspaceRotationAdjust: set factor to 0.0293 +ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] + SubspaceRotationAdjust: set factor to 0.0453 +ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] + SubspaceRotationAdjust: set factor to 0.0519 +ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] + SubspaceRotationAdjust: set factor to 0.0447 +ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] + SubspaceRotationAdjust: set factor to 0.0536 +ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] + SubspaceRotationAdjust: set factor to 0.0701 +ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] + SubspaceRotationAdjust: set factor to 0.0965 +ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] + SubspaceRotationAdjust: set factor to 0.0957 +ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.501e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 + +# Ionic positions in cartesian coordinates: +ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 +ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 +ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 +ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 +ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 +ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 +ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 +ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 +ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 + +# Forces in Cartesian coordinates: +force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 +force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 +force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 +force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 +force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 +force C 0.000042589973823 0.003017898500597 0.001816849585111 1 +force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 +force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 +force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 +force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 +force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 +force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 +force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 +force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 +force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 +force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 +force C -0.000053809031958 0.000319088929691 0.001865340490761 1 +force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 +force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 +force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 +force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 +force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 +force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 +force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 +force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 +force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 +force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 +force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 +force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 +force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 +force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 +force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 +force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 +force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 +force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 +force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 +force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 +force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 +force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 +force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 +force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 + +# Energy components: + A_diel = -0.6269840396748644 + Eewald = 38751.3403470910270698 + EH = 39729.4054605848286883 + Eloc = -79549.8314249258983182 + Enl = -270.1434151435408921 + EvdW = -0.3326799817897925 + Exc = -796.6546182001472971 + Exc_core = 594.6256431408623939 + KE = 421.3105981131880071 + MuShift = -0.0084308612387170 +------------------------------------- + Etot = -1120.9155042223871988 + TS = 0.0017688078817831 +------------------------------------- + F = -1120.9172730302689160 + muN = -61.8661197950019215 +------------------------------------- + G = -1059.0511532352670656 + +IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 + +#--- Lowdin population analysis --- +# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 +# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 +# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 +# oxidation-state N -0.911 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 +Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] +ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] + SubspaceRotationAdjust: set factor to 0.0534 +ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] + SubspaceRotationAdjust: set factor to 0.0541 +ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] + SubspaceRotationAdjust: set factor to 0.0521 +ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] + SubspaceRotationAdjust: set factor to 0.0355 +ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] + SubspaceRotationAdjust: set factor to 0.0282 +ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] + SubspaceRotationAdjust: set factor to 0.0298 +ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] + SubspaceRotationAdjust: set factor to 0.0413 +ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.444e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 + +# Ionic positions in cartesian coordinates: +ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 +ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 +ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 +ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 +ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 +ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 +ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 +ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 +ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 + +# Forces in Cartesian coordinates: +force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 +force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 +force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 +force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 +force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 +force C 0.000037606778520 0.001951246054116 0.000734625190565 1 +force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 +force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 +force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 +force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 +force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 +force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 +force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 +force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 +force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 +force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 +force C -0.000025755674739 0.000293212753048 0.001319421509704 1 +force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 +force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 +force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 +force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 +force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 +force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 +force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 +force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 +force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 +force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 +force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 +force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 +force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 +force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 +force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 +force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 +force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 +force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 +force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 +force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 +force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 +force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 +force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 +force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 + +# Energy components: + A_diel = -0.6444303774905467 + Eewald = 38755.4371147923957324 + EH = 39732.0201970120979240 + Eloc = -79556.5448439156316454 + Enl = -270.1453124230117737 + EvdW = -0.3327787764461141 + Exc = -796.6640565818037203 + Exc_core = 594.6258085250892691 + KE = 421.3401734371097405 + MuShift = -0.0082060486770553 +------------------------------------- + Etot = -1120.9163343563689068 + TS = 0.0017149449460560 +------------------------------------- + F = -1120.9180493013150226 + muN = -61.8630234104410945 +------------------------------------- + G = -1059.0550258908738215 + +IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 + +#--- Lowdin population analysis --- +# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 +# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 +# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 +# oxidation-state N -0.895 +# magnetic-moments N -0.015 + + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 +Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] +ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] + SubspaceRotationAdjust: set factor to 0.0626 +ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] + SubspaceRotationAdjust: set factor to 0.04 +ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] + SubspaceRotationAdjust: set factor to 0.0432 +ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] + SubspaceRotationAdjust: set factor to 0.0538 +ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] + SubspaceRotationAdjust: set factor to 0.0279 +ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] + SubspaceRotationAdjust: set factor to 0.0505 +ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] + SubspaceRotationAdjust: set factor to 0.0463 +ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] + SubspaceRotationAdjust: set factor to 0.0375 +ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0557 +ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0605 +ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] + SubspaceRotationAdjust: set factor to 0.0923 +ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.217e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 + +# Ionic positions in cartesian coordinates: +ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 +ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 +ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 +ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 +ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 +ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 +ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 +ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 +ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 + +# Forces in Cartesian coordinates: +force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 +force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 +force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 +force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 +force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 +force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 +force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 +force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 +force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 +force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 +force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 +force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 +force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 +force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 +force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 +force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 +force C -0.000032506140577 0.000302694304285 0.001031080266242 1 +force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 +force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 +force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 +force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 +force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 +force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 +force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 +force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 +force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 +force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 +force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 +force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 +force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 +force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 +force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 +force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 +force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 +force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 +force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 +force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 +force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 +force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 +force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 +force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 + +# Energy components: + A_diel = -0.6652799721293755 + Eewald = 38763.4775161221987219 + EH = 39738.4559500552277314 + Eloc = -79571.0164374760206556 + Enl = -270.1480003888457873 + EvdW = -0.3329362004130016 + Exc = -796.6726736638231614 + Exc_core = 594.6257586468889258 + KE = 421.3673752214735373 + MuShift = -0.0079799506877409 +------------------------------------- + Etot = -1120.9167076061280568 + TS = 0.0016405844501551 +------------------------------------- + F = -1120.9183481905781719 + muN = -61.8599093214499334 +------------------------------------- + G = -1059.0584388691281674 + +IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 + +#--- Lowdin population analysis --- +# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 +# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 +# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 +# oxidation-state N -0.884 +# magnetic-moments N -0.012 + + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 +Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] +ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] + SubspaceRotationAdjust: set factor to 0.0735 +ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] + SubspaceRotationAdjust: set factor to 0.0782 +ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] + SubspaceRotationAdjust: set factor to 0.0811 +ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] + SubspaceRotationAdjust: set factor to 0.066 +ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] + SubspaceRotationAdjust: set factor to 0.0592 +ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] + SubspaceRotationAdjust: set factor to 0.0487 +ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] + SubspaceRotationAdjust: set factor to 0.0387 +ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] + SubspaceRotationAdjust: set factor to 0.0312 +ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] + SubspaceRotationAdjust: set factor to 0.037 +ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] + SubspaceRotationAdjust: set factor to 0.0379 +ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] + SubspaceRotationAdjust: set factor to 0.0459 +ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] + SubspaceRotationAdjust: set factor to 0.0491 +ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] + SubspaceRotationAdjust: set factor to 0.058 +ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] + SubspaceRotationAdjust: set factor to 0.0719 +ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] + SubspaceRotationAdjust: set factor to 0.0573 +ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] + SubspaceRotationAdjust: set factor to 0.0511 +ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.305e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 + +# Ionic positions in cartesian coordinates: +ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 +ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 +ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 +ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 +ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 +ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 +ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 +ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 +ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 + +# Forces in Cartesian coordinates: +force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 +force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 +force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 +force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 +force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 +force C 0.000072159316459 0.001252335986685 0.001609436916569 1 +force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 +force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 +force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 +force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 +force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 +force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 +force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 +force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 +force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 +force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 +force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 +force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 +force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 +force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 +force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 +force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 +force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 +force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 +force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 +force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 +force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 +force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 +force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 +force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 +force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 +force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 +force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 +force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 +force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 +force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 +force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 +force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 +force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 +force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 +force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 + +# Energy components: + A_diel = -0.6897056104240998 + Eewald = 38769.6900734416776686 + EH = 39743.4606667840489536 + Eloc = -79582.2133746949984925 + Enl = -270.1478890031953597 + EvdW = -0.3330681347070247 + Exc = -796.6734763226399991 + Exc_core = 594.6258300946381041 + KE = 421.3727504138347513 + MuShift = -0.0077678922655923 +------------------------------------- + Etot = -1120.9159609240275586 + TS = 0.0015630114396621 +------------------------------------- + F = -1120.9175239354672158 + muN = -61.8569886019870978 +------------------------------------- + G = -1059.0605353334801748 + +IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 + +#--- Lowdin population analysis --- +# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 +# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 +# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 +# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 +# oxidation-state N -0.869 +# magnetic-moments N -0.010 + + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 +Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] +ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] + SubspaceRotationAdjust: set factor to 0.0249 +ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] + SubspaceRotationAdjust: set factor to 0.0485 +ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] + SubspaceRotationAdjust: set factor to 0.0313 +ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] + SubspaceRotationAdjust: set factor to 0.0337 +ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] + SubspaceRotationAdjust: set factor to 0.0934 +ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] + SubspaceRotationAdjust: set factor to 0.0655 +ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] + SubspaceRotationAdjust: set factor to 0.0693 +ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.0659 +ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] + SubspaceRotationAdjust: set factor to 0.0896 +ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.256e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 + +# Ionic positions in cartesian coordinates: +ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 +ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 +ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 +ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 +ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 +ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 +ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 +ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 +ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 + +# Forces in Cartesian coordinates: +force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 +force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 +force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 +force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 +force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 +force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 +force C 0.000014794201877 0.000006712553073 0.000815489906254 1 +force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 +force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 +force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 +force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 +force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 +force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 +force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 +force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 +force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 +force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 +force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 +force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 +force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 +force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 +force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 +force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 +force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 +force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 +force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 +force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 +force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 +force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 +force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 +force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 +force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 +force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 +force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 +force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 +force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 +force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 +force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 +force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 +force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 +force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 + +# Energy components: + A_diel = -0.7118523933825396 + Eewald = 38779.6693761472270126 + EH = 39752.6947013274257188 + Eloc = -79601.4249698905332480 + Enl = -270.1534625975173185 + EvdW = -0.3332234850449560 + Exc = -796.6865276257407231 + Exc_core = 594.6258066030057989 + KE = 421.4123961704768817 + MuShift = -0.0076089625025492 +------------------------------------- + Etot = -1120.9153647065857058 + TS = 0.0014892958831286 +------------------------------------- + F = -1120.9168540024688809 + muN = -61.8547996332706518 +------------------------------------- + G = -1059.0620543691982220 + +IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 + +#--- Lowdin population analysis --- +# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 +# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 +# oxidation-state N -0.863 +# magnetic-moments N -0.008 + + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 +Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] +ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] + SubspaceRotationAdjust: set factor to 0.0262 +ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] + SubspaceRotationAdjust: set factor to 0.0316 +ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] + SubspaceRotationAdjust: set factor to 0.0336 +ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] + SubspaceRotationAdjust: set factor to 0.038 +ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] + SubspaceRotationAdjust: set factor to 0.0384 +ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] + SubspaceRotationAdjust: set factor to 0.0292 +ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] + SubspaceRotationAdjust: set factor to 0.0359 +ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] + SubspaceRotationAdjust: set factor to 0.0509 +ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] + SubspaceRotationAdjust: set factor to 0.0892 +ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] + SubspaceRotationAdjust: set factor to 0.0821 +ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] + SubspaceRotationAdjust: set factor to 0.0675 +ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] + SubspaceRotationAdjust: set factor to 0.0673 +ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] + SubspaceRotationAdjust: set factor to 0.0608 +ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] + SubspaceRotationAdjust: set factor to 0.0916 +ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] + SubspaceRotationAdjust: set factor to 0.0758 +ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] + SubspaceRotationAdjust: set factor to 0.093 +ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] + SubspaceRotationAdjust: set factor to 0.092 +ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] + SubspaceRotationAdjust: set factor to 0.0956 +ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] + SubspaceRotationAdjust: set factor to 0.105 +ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] + SubspaceRotationAdjust: set factor to 0.0948 +ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] + SubspaceRotationAdjust: set factor to 0.0926 +ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] + SubspaceRotationAdjust: set factor to 0.334 +ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] + SubspaceRotationAdjust: set factor to 0.308 +ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] + SubspaceRotationAdjust: set factor to 0.346 +ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] + SubspaceRotationAdjust: set factor to 0.351 +ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] + SubspaceRotationAdjust: set factor to 0.463 +ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] + SubspaceRotationAdjust: set factor to 0.297 +ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] + SubspaceRotationAdjust: set factor to 0.253 +ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] + SubspaceRotationAdjust: set factor to 0.219 +ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.068e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 + +# Ionic positions in cartesian coordinates: +ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 +ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 +ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 +ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 +ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 +ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 +ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 +ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 +ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 + +# Forces in Cartesian coordinates: +force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 +force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 +force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 +force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 +force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 +force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 +force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 +force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 +force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 +force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 +force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 +force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 +force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 +force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 +force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 +force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 +force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 +force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 +force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 +force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 +force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 +force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 +force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 +force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 +force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 +force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 +force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 +force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 +force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 +force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 +force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 +force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 +force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 +force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 +force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 +force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 +force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 +force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 +force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 +force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 +force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 + +# Energy components: + A_diel = -0.7320579393514058 + Eewald = 38794.1410491641290719 + EH = 39766.0375185524899280 + Eloc = -79629.2447557189589133 + Enl = -270.1594677016043988 + EvdW = -0.3334782106493844 + Exc = -796.7011054863980917 + Exc_core = 594.6257437730023412 + KE = 421.4606504893110923 + MuShift = -0.0074274603517292 +------------------------------------- + Etot = -1120.9133305383718380 + TS = 0.0014895137979732 +------------------------------------- + F = -1120.9148200521697163 + muN = -61.8522997709257680 +------------------------------------- + G = -1059.0625202812439056 + +IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 + +#--- Lowdin population analysis --- +# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 +# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 +# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.851 +# magnetic-moments N -0.004 + + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 +Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] +ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] + SubspaceRotationAdjust: set factor to 0.0882 +ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] + SubspaceRotationAdjust: set factor to 0.0986 +ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] + SubspaceRotationAdjust: set factor to 0.0935 +ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] + SubspaceRotationAdjust: set factor to 0.0697 +ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] + SubspaceRotationAdjust: set factor to 0.0808 +ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] + SubspaceRotationAdjust: set factor to 0.0691 +ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] + SubspaceRotationAdjust: set factor to 0.0732 +ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] + SubspaceRotationAdjust: set factor to 0.087 +ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] + SubspaceRotationAdjust: set factor to 0.0894 +ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.058e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 + +# Ionic positions in cartesian coordinates: +ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 +ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 +ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 +ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 +ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 +ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 +ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 +ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 +ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 + +# Forces in Cartesian coordinates: +force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 +force C -0.000130693165026 0.000127341190726 0.000126405933288 1 +force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 +force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 +force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 +force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 +force C 0.000072840408546 0.000033277444893 0.000242279343374 1 +force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 +force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 +force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 +force C -0.000491147216625 0.000222379552207 0.000234470930230 1 +force C 0.000002243732279 0.000005204114622 0.000080387235671 1 +force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 +force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 +force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 +force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 +force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 +force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 +force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 +force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 +force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 +force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 +force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 +force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 +force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 +force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 +force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 +force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 +force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 +force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 +force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 +force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 +force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 +force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 +force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 +force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 +force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 +force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 +force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 +force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 +force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 + +# Energy components: + A_diel = -0.7286928900790074 + Eewald = 38795.9260681061714422 + EH = 39768.0231878057093127 + Eloc = -79633.0231477865454508 + Enl = -270.1594417408389290 + EvdW = -0.3334999611453632 + Exc = -796.7039564091730881 + Exc_core = 594.6257512163722367 + KE = 421.4674306582320469 + MuShift = -0.0074550707430036 +------------------------------------- + Etot = -1120.9137560720330384 + TS = 0.0014752725980177 +------------------------------------- + F = -1120.9152313446311382 + muN = -61.8526800538985171 +------------------------------------- + G = -1059.0625512907326993 + +IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.849 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 +Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] +ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] + SubspaceRotationAdjust: set factor to 0.0777 +ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] + SubspaceRotationAdjust: set factor to 0.0535 +ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] + SubspaceRotationAdjust: set factor to 0.0603 +ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] + SubspaceRotationAdjust: set factor to 0.0575 +ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] + SubspaceRotationAdjust: set factor to 0.0627 +ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] + SubspaceRotationAdjust: set factor to 0.0812 +ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.171e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 + +# Ionic positions in cartesian coordinates: +ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 +ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 +ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 +ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 +ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 +ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 +ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 +ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 +ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 + +# Forces in Cartesian coordinates: +force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 +force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 +force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 +force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 +force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 +force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 +force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 +force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 +force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 +force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 +force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 +force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 +force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 +force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 +force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 +force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 +force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 +force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 +force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 +force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 +force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 +force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 +force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 +force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 +force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 +force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 +force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 +force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 +force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 +force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 +force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 +force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 +force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 +force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 +force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 +force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 +force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 +force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 +force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 +force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 +force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 + +# Energy components: + A_diel = -0.7273669922087918 + Eewald = 38796.5298414231001516 + EH = 39768.5403526348891319 + Eloc = -79634.1450405560608488 + Enl = -270.1596273416523672 + EvdW = -0.3335161594042274 + Exc = -796.7037877430670960 + Exc_core = 594.6257629160249962 + KE = 421.4670822609709830 + MuShift = -0.0074532100896885 +------------------------------------- + Etot = -1120.9137527674886314 + TS = 0.0014711591013757 +------------------------------------- + F = -1120.9152239265899880 + muN = -61.8526544267798428 +------------------------------------- + G = -1059.0625694998102517 + +IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 +# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 +Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] +ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] + SubspaceRotationAdjust: set factor to 0.0435 +ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] + SubspaceRotationAdjust: set factor to 0.0802 +ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] + SubspaceRotationAdjust: set factor to 0.069 +ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] + SubspaceRotationAdjust: set factor to 0.048 +ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] + SubspaceRotationAdjust: set factor to 0.0907 +ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] + SubspaceRotationAdjust: set factor to 0.0776 +ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 +ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.125e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 + +# Ionic positions in cartesian coordinates: +ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 +ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 +ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 +ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 +ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 +ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 +ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 +ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 +ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 + +# Forces in Cartesian coordinates: +force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 +force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 +force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 +force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 +force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 +force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 +force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 +force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 +force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 +force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 +force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 +force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 +force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 +force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 +force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 +force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 +force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 +force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 +force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 +force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 +force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 +force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 +force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 +force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 +force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 +force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 +force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 +force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 +force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 +force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 +force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 +force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 +force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 +force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 +force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 +force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 +force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 +force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 +force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 +force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 +force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 + +# Energy components: + A_diel = -0.7278852361940140 + Eewald = 38799.9547770912613487 + EH = 39771.9116527662408771 + Eloc = -79640.9448731117008720 + Enl = -270.1609106229860231 + EvdW = -0.3335812705641850 + Exc = -796.7066589994444712 + Exc_core = 594.6257932052495789 + KE = 421.4754009793348359 + MuShift = -0.0074509218982978 +------------------------------------- + Etot = -1120.9137361206994683 + TS = 0.0014677993096100 +------------------------------------- + F = -1120.9152039200091622 + muN = -61.8526229111009940 +------------------------------------- + G = -1059.0625810089081824 + +IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 +# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 +Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] +ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] + SubspaceRotationAdjust: set factor to 0.0367 +ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] + SubspaceRotationAdjust: set factor to 0.0769 +ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.750e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 + +# Ionic positions in cartesian coordinates: +ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 +ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 +ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 +ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 +ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 +ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 +ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 +ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 +ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 + +# Forces in Cartesian coordinates: +force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 +force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 +force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 +force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 +force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 +force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 +force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 +force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 +force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 +force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 +force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 +force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 +force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 +force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 +force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 +force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 +force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 +force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 +force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 +force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 +force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 +force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 +force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 +force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 +force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 +force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 +force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 +force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 +force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 +force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 +force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 +force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 +force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 +force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 +force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 +force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 +force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 +force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 +force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 +force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 +force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 + +# Energy components: + A_diel = -0.7278150050546144 + Eewald = 38802.1446665253170067 + EH = 39774.2292264261268429 + Eloc = -79645.4548552065243712 + Enl = -270.1617597387623277 + EvdW = -0.3336183495272870 + Exc = -796.7087024018451302 + Exc_core = 594.6258041871979003 + KE = 421.4806014929992557 + MuShift = -0.0074630668416212 +------------------------------------- + Etot = -1120.9139151369222418 + TS = 0.0014645869285871 +------------------------------------- + F = -1120.9153797238507195 + muN = -61.8527901856283577 +------------------------------------- + G = -1059.0625895382222552 + +IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 +# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 +Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] +ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] + SubspaceRotationAdjust: set factor to 0.0486 +ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.921e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 + +# Ionic positions in cartesian coordinates: +ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 +ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 +ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 +ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 +ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 +ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 +ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 +ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 +ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 + +# Forces in Cartesian coordinates: +force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 +force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 +force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 +force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 +force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 +force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 +force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 +force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 +force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 +force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 +force C -0.000086146806251 0.000083844841309 0.000042051860206 1 +force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 +force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 +force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 +force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 +force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 +force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 +force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 +force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 +force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 +force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 +force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 +force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 +force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 +force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 +force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 +force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 +force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 +force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 +force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 +force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 +force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 +force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 +force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 +force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 +force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 +force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 +force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 +force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 +force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 +force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 + +# Energy components: + A_diel = -0.7269950599345385 + Eewald = 38803.1912795634780196 + EH = 39775.3166089357473538 + Eloc = -79647.5920994735934073 + Enl = -270.1618154209642739 + EvdW = -0.3336358293145684 + Exc = -796.7101488293942566 + Exc_core = 594.6258099922279143 + KE = 421.4844651353773770 + MuShift = -0.0074686521623701 +------------------------------------- + Etot = -1120.9139996385417817 + TS = 0.0014609776617570 +------------------------------------- + F = -1120.9154606162035179 + muN = -61.8528671132733550 +------------------------------------- + G = -1059.0625935029302127 + +IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 +# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) + mu : -0.190000 + LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.001225 + Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'kPts' ... done +End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) +Done! + +PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total +PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total +PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total +PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total +PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total +PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total +PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total +PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total +PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total +PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total +PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total +PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total +PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total +PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total +PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total +PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total +PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total +PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total +PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total +PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total +PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total +PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total + +MEMUSAGE: ColumnBundle 5.784960 GB +MEMUSAGE: complexScalarFieldTilde 0.014954 GB +MEMUSAGE: IndexArrays 0.030359 GB +MEMUSAGE: matrix 0.171459 GB +MEMUSAGE: misc 0.008798 GB +MEMUSAGE: RealKernel 0.003762 GB +MEMUSAGE: ScalarField 0.381317 GB +MEMUSAGE: ScalarFieldTilde 0.270287 GB +MEMUSAGE: Total 6.116683 GB From 85baae9677785235f88628883f4ad8de385d3733 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 16:17:18 -0600 Subject: [PATCH 057/203] No longer using the old out_to_log functions --- src/atomate2/jdftx/io/JDFTXOutfile.py | 222 -------------------------- src/atomate2/jdftx/io/out_to_log.py | 173 -------------------- 2 files changed, 395 deletions(-) delete mode 100644 src/atomate2/jdftx/io/out_to_log.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index f92949f196..9d80b18632 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -966,225 +966,3 @@ def to_dict(self) -> dict: value = getattr(self, field) dct[field] = value return dct - - -def get_input_coord_vars_from_outfile(text: list[str]): - start_line = get_start_line(text) - names = [] - posns = [] - R = np.zeros([3,3]) - lat_row = 0 - active_lattice = False - for i, line in enumerate(text): - if i > start_line: - tokens = line.split() - if len(tokens) > 0: - if tokens[0] == "ion": - names.append(tokens[1]) - posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - elif tokens[0] == "lattice": - active_lattice = True - elif active_lattice: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in tokens[:3]] - lat_row += 1 - else: - active_lattice = False - elif "Initializing the Grid" in line: - break - if not len(names) > 0: - raise ValueError("No ion names found") - if len(names) != len(posns): - raise ValueError("Unequal ion positions/names found") - if np.sum(R) == 0: - raise ValueError("No lattice matrix found") - return names, posns, R - - -def get_atoms_from_outfile_data(names: list[str], posns: np.ndarray, R: np.ndarray, charges: Optional[np.ndarray] = None, E: Optional[float] = 0, momenta=Optional[np.ndarray] = None): - atoms = Atoms() - posns *= bohr_to_ang - R = R.T*bohr_to_ang - atoms.cell = R - if charges is None: - charges = np.zeros(len(names)) - if momenta is None: - momenta = np.zeros([len(names), 3]) - for i in range(len(names)): - atoms.append(Atom(names[i], posns[i], charge=charges[i], momentum=momenta[i])) - atoms.E = E - return atoms - - -def get_atoms_list_from_out_reset_vars(nAtoms=100, _def=100): - ''' Remnant of having 0 creativity for elegant coding solutions - This should be replaced at some point, possibly with a new class object for collecting - data required to build an Atoms object - ''' - R = np.zeros([3, 3]) - posns = [] - names = [] - chargeDir = {} - active_lattice = False - lat_row = 0 - active_posns = False - log_vars = False - coords = None - new_posn = False - active_lowdin = False - idxMap = {} - j = 0 - E = 0 - if nAtoms is None: - nAtoms = _def - charges = np.zeros(nAtoms, dtype=float) - forces = [] - active_forces = False - coords_forces = None - return R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ - new_posn, log_vars, E, charges, forces, active_forces, coords_forces - - -def get_atoms_list_from_out_slice(text: list[str], i_start: int, i_end: int) -> list[Atoms]: - ''' Gives a list of atoms objects corresponding to individual lattice/ionization steps - for a slice of the out file bounded by i_start and i_end - (corresponding to an individual call of JDFTx) - ''' - charge_key = "oxidation-state" - opts = [] - nAtoms = None - R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ - new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars() - for i, line in enumerate(text): - if i > i_start and i < i_end: - if new_posn: - if "Lowdin population analysis " in line: - active_lowdin = True - elif "R =" in line: - active_lattice = True - elif "# Forces in" in line: - active_forces = True - coords_forces = line.split()[3] - elif line.find('# Ionic positions in') >= 0: - coords = line.split()[4] - active_posns = True - elif active_lattice: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in line.split()[1:-1]] - lat_row += 1 - else: - active_lattice = False - lat_row = 0 - elif active_posns: - tokens = line.split() - if len(tokens) and tokens[0] == 'ion': - names.append(tokens[1]) - posns.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - if tokens[1] not in idxMap: - idxMap[tokens[1]] = [] - idxMap[tokens[1]].append(j) - j += 1 - else: - posns = np.array(posns) - active_posns = False - nAtoms = len(names) - if len(charges) < nAtoms: - charges = np.zeros(nAtoms) - ########## - elif active_forces: - tokens = line.split() - if len(tokens) and tokens[0] == 'force': - forces.append(np.array([float(tokens[2]), float(tokens[3]), float(tokens[4])])) - else: - forces = np.array(forces) - active_forces = False - ########## - elif "Minimize: Iter:" in line: - if "F: " in line: - E = float(line[line.index("F: "):].split(' ')[1]) - elif "G: " in line: - E = float(line[line.index("G: "):].split(' ')[1]) - elif active_lowdin: - if charge_key in line: - look = line.rstrip('\n')[line.index(charge_key):].split(' ') - symbol = str(look[1]) - line_charges = [float(val) for val in look[2:]] - chargeDir[symbol] = line_charges - for atom in list(chargeDir.keys()): - for k, idx in enumerate(idxMap[atom]): - charges[idx] += chargeDir[atom][k] - elif "#" not in line: - active_lowdin = False - log_vars = True - elif log_vars: - if np.sum(R) == 0.0: - R = get_input_coord_vars_from_outfile(text)[2] - if coords != 'cartesian': - posns = np.dot(posns, R) - if len(forces) == 0: - forces = np.zeros([nAtoms, 3]) - if coords_forces.lower() != 'cartesian': - forces = np.dot(forces, R) - opts.append(get_atoms_from_outfile_data(names, posns, R, charges=charges, E=E, momenta=forces)) - R, posns, names, chargeDir, active_posns, active_lowdin, active_lattice, posns, coords, idxMap, j, lat_row, \ - new_posn, log_vars, E, charges, forces, active_forces, coords_forces = get_atoms_list_from_out_reset_vars( - nAtoms=nAtoms) - elif "Computing DFT-D3 correction:" in line: - new_posn = True - return opts - - -def get_start_lines(text: list[str], add_end=False) -> list[int]: - start_lines = [] - end_line = 0 - for i, line in enumerate(text): - if "JDFTx 1." in line: - start_lines.append(i) - end_line = i - if add_end: - start_lines.append(end_line) - return start_lines - - -def get_start_line(text: list[str]) -> int: - start_line = get_start_lines(text, add_end=False)[-1] - return start_line - - -def get_atoms_list_from_out(text: list[str]) -> list[Atoms]: - start_lines = get_start_lines(text, add_end=True) - atoms_list = [] - for i in range(len(start_lines) - 1): - atoms_list += get_atoms_list_from_out_slice(text, start_lines[i], start_lines[i+1]) - return atoms_list - - -def is_done(text: list[str]) -> bool: - start_line = get_start_line(text) - done = False - for i, line in enumerate(text): - if i > start_line: - if "Minimize: Iter:" in line: - done = False - elif "Minimize: Converged" in line: - done = True - return done - - -def get_initial_lattice(text: list[str], start:int) -> np.ndarray: - start_key = "lattice \\" - active = False - R = np.zeros([3, 3]) - lat_row = 0 - for i, line in enumerate(text): - if i > start: - if active: - if lat_row < 3: - R[lat_row, :] = [float(x) for x in line.split()[0:3]] - lat_row += 1 - else: - active = False - lat_row = 0 - elif start_key in line: - active = True - return R \ No newline at end of file diff --git a/src/atomate2/jdftx/io/out_to_log.py b/src/atomate2/jdftx/io/out_to_log.py deleted file mode 100644 index 8aa8c73eff..0000000000 --- a/src/atomate2/jdftx/io/out_to_log.py +++ /dev/null @@ -1,173 +0,0 @@ -""" -Use me on a JDFTx out file running an ionic/lattice minimization -(pairs well with monitoring a lattice optimization ran through https://github.com/benrich37/perlStuff/blob/master/opt.py) -""" - - -import sys -#file = sys.argv[1] -from jdftx.io.JDFTXOutfile import get_atoms_list_from_out, is_done -import numpy as np - -logx_init_str = "\n Entering Link 1 \n \n" - - -def opt_spacer(i, nSteps): - dump_str = "\n GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad\n" - dump_str += f"\n Step number {i+1}\n" - if i == nSteps: - dump_str += " Optimization completed.\n" - dump_str += " -- Stationary point found.\n" - dump_str += "\n GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad\n" - return dump_str - -def scf_str(atoms, e_conv=(1/27.211397)): - got_it = False - try: - E = atoms.get_potential_energy() - got_it = True - except: - pass - try: - E = atoms.E - got_it = True - except: - pass - if not got_it: - E = 0 - return f"\n SCF Done: E = {0*e_conv}\n\n" - -def log_input_orientation(atoms, do_cell=False): - dump_str = " Input orientation: \n" - dump_str += " ---------------------------------------------------------------------\n" - dump_str += " Center Atomic Atomic Coordinates (Angstroms)\n" - dump_str += " Number Number Type X Y Z\n" - dump_str += " ---------------------------------------------------------------------\n" - at_ns = atoms.get_atomic_numbers() - at_posns = atoms.positions - nAtoms = len(at_ns) - for i in range(nAtoms): - dump_str += f" {i+1} {at_ns[i]} 0 " - for j in range(3): - dump_str += f"{at_posns[i][j]} " - dump_str += "\n" - if do_cell: - cell = atoms.cell - for i in range(3): - dump_str += f"{i + nAtoms + 1} -2 0 " - for j in range(3): - dump_str += f"{cell[i][j]} " - dump_str += "\n" - dump_str += " ---------------------------------------------------------------------\n" - return dump_str - -def get_charges(atoms): - es = [] - charges = None - try: - charges = atoms.get_charges() - except Exception as e: - es.append(e) - pass - if charges is None: - try: - charges = atoms.charges - except Exception as e: - es.append(e) - pass - if charges is None: - try: - charges = atoms.arrays["initial_charges"] - except Exception as e: - es.append(e) - print(es) - assert False - return charges - -def log_charges(atoms): - try: - charges = get_charges(atoms) - nAtoms = len(atoms.positions) - symbols = atoms.get_chemical_symbols() - except: - return " " - dump_str = " **********************************************************************\n\n" - dump_str += " Population analysis using the SCF Density.\n\n" - dump_str = " **********************************************************************\n\n Mulliken charges:\n 1\n" - for i in range(nAtoms): - dump_str += f"{int(i+1)} {symbols[i]} {charges[i]} \n" - dump_str += f" Sum of Mulliken charges = {np.sum(charges)}\n" - return dump_str - -def get_do_cell(pbc): - return np.sum(pbc) > 0 - - -def get_start_line(outfname): - start = 0 - for i, line in enumerate(open(outfname)): - if "JDFTx 1." in line: - start = i - return start - - -logx_finish_str = " Normal termination of Gaussian 16" - -def log_forces(atoms): - dump_str = "" - # dump_str += " Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.\n" - # dump_str += " ***** Axes restored to original set *****\n" - dump_str += "-------------------------------------------------------------------\n" - dump_str += " Center Atomic Forces (Hartrees/Bohr)\n" - dump_str += " Number Number X Y Z\n" - dump_str += " -------------------------------------------------------------------\n" - forces = [] - try: - momenta = atoms.get_momenta() - except Exception as e: - print(e) - momenta = np.zeros([len(atoms.get_atomic_numbers()), 3]) - for i, number in enumerate(atoms.get_atomic_numbers()): - add_str = f" {i+1} {number}" - force = momenta[i] - forces.append(np.linalg.norm(force)) - for j in range(3): - add_str += f"\t{force[j]:.9f}" - add_str += "\n" - dump_str += add_str - dump_str += " -------------------------------------------------------------------\n" - forces = np.array(forces) - dump_str += f" Cartesian Forces: Max {max(forces):.9f} RMS {np.std(forces):.9f}\n" - return dump_str - -def out_to_logx_str(outfile, use_force=False, e_conv=(1/27.211397)): - atoms_list = get_atoms_list_from_out(outfile) - dump_str = logx_init_str - do_cell = get_do_cell(atoms_list[0].cell) - if use_force: - do_cell = False - if use_force: - for i in range(len(atoms_list)): - dump_str += log_input_orientation(atoms_list[i], do_cell=do_cell) - dump_str += f"\n SCF Done: E = {atoms_list[i].E*e_conv}\n\n" - dump_str += log_charges(atoms_list[i]) - dump_str += log_forces(atoms_list[i]) - dump_str += opt_spacer(i, len(atoms_list)) - else: - for i in range(len(atoms_list)): - dump_str += log_input_orientation(atoms_list[i], do_cell=do_cell) - dump_str += f"\n SCF Done: E = {atoms_list[i].E*e_conv}\n\n" - dump_str += log_charges(atoms_list[i]) - dump_str += opt_spacer(i, len(atoms_list)) - if is_done(outfile): - dump_str += log_input_orientation(atoms_list[-1]) - dump_str += logx_finish_str - return dump_str - -# assert "out" in file -# with open(file + ".logx", "w") as f: -# f.write(out_to_logx_str(file)) -# f.close() -# # with open(file + "_wforce.logx", "w") as f: -# # f.write(out_to_logx_str(file, use_force=True)) -# # f.close() \ No newline at end of file From 256581cbde8080baf4f838eee5d5f046cf890bba Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 16:29:22 -0600 Subject: [PATCH 058/203] docustrings --- src/atomate2/jdftx/io/JDFTXOutfile.py | 53 +++++++++++++++++++++------ 1 file changed, 42 insertions(+), 11 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 9d80b18632..21a224f7e8 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -764,7 +764,7 @@ def _set_ecomponents(self, text: list[str]) -> None: output of read_file for out file ''' line = find_key("# Energy components:", text) - self.Ecomponents = self.read_ecomponents(line, text) + self.Ecomponents = self._read_ecomponents(line, text) @@ -862,15 +862,34 @@ def calculate_filling(broadening_type, broadening, eig, EFermi): raise NotImplementedError('Have not added other broadening types') return filling + + + def _determine_is_metal(self) -> bool: + ''' + Determine if the system is a metal based on the fillings of HOMO and LUMO - def _determine_is_metal(self): + Returns + -------- + is_metal: bool + True if system is metallic + ''' TOL_PARTIAL = 0.01 + is_metal = True if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: - return False - return True + is_metal = False + return is_metal - def check_solvation(self): - return self.fluid is not None + def check_solvation(self) -> bool: + ''' + Check if calculation used implicit solvation + + Returns + -------- + has_solvation: bool + True if calculation used implicit solvation + ''' + has_solvation = self.fluid is not None + return has_solvation def write(): #don't need a write method since will never do that @@ -899,7 +918,7 @@ def _build_trajectory(self, text): for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) - ecomp = self.read_ecomponents(ecomp_line, text) + ecomp = self._read_ecomponents(ecomp_line, text) lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) if len(lattice_lines) == 0: # if no lattice lines found, append last lattice trajectory_lattice.append(trajectory_lattice[-1]) @@ -915,9 +934,6 @@ def _build_trajectory(self, text): self.trajectory_lattice = trajectory_lattice self.trajectory_forces = trajectory_forces self.trajectory_ecomponents = trajectory_ecomponents - - def _build_lattice2(self, text: list[str]) -> None: - atoms_list = get_atoms_list_from_out(text) @property @@ -929,7 +945,22 @@ def trajectory(self): # for coords, lattice # traj = Trajectory.from_structures - def read_ecomponents(self, line:int, text:str) -> dict: + def _read_ecomponents(self, line:int, text:str) -> dict: + ''' + Read the energy components from the out file text + + Parameters + ---------- + line: int + line number where energy components are found + text: list[str] + output of read_file for out file + + Returns + ------- + Ecomponents: dict + dictionary of energy components + ''' Ecomponents = {} if self.is_gc == True: final_E_type = "G" From 9d080d0a76392ba9c66559e3021b99c26cf530b9 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 17:00:25 -0600 Subject: [PATCH 059/203] Refactoring class objects to their own python file so my IDE stops stuttering every 2 seconds --- src/atomate2/jdftx/io/JDFTXOutfile.py | 3 +- src/atomate2/jdftx/io/JEiter.py | 221 ++++++++ src/atomate2/jdftx/io/JEiters.py | 98 ++++ src/atomate2/jdftx/io/JMinSettings.py | 145 +++++ src/atomate2/jdftx/io/JStructure.py | 730 +++++--------------------- src/atomate2/jdftx/io/JStructures.py | 129 +++++ tests/jdftx/io/test_JEiters.py | 3 +- tests/jdftx/io/test_JStructures.py | 2 +- 8 files changed, 737 insertions(+), 594 deletions(-) create mode 100644 src/atomate2/jdftx/io/JEiter.py create mode 100644 src/atomate2/jdftx/io/JEiters.py create mode 100644 src/atomate2/jdftx/io/JMinSettings.py create mode 100644 src/atomate2/jdftx/io/JStructures.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 21a224f7e8..1cca774600 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -2,11 +2,12 @@ from functools import wraps import math from ase import Atom, Atoms +from jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice import numpy as np from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.JStructure import JStructures, JMinSettingsElectronic, JMinSettingsLattice, JMinSettingsIonic, JMinSettingsFluid, JMinSettings +from jdftx.io.JStructures import JStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional diff --git a/src/atomate2/jdftx/io/JEiter.py b/src/atomate2/jdftx/io/JEiter.py new file mode 100644 index 0000000000..3aeb86fcfb --- /dev/null +++ b/src/atomate2/jdftx/io/JEiter.py @@ -0,0 +1,221 @@ +from pymatgen.core.units import Ha_to_eV + + +class JEiter(): + ''' + Class object for storing logged electronic minimization data for a single SCF step + ''' + iter_type: str = None + etype: str = None + # + iter: int = None + E: float = None + grad_K: float = None + alpha: float = None + linmin: float = None + t_s: float = None + # + mu: float = None + nElectrons: float = None + abs_magneticMoment: float = None + tot_magneticMoment: float = None + subspaceRotationAdjust: float = None + # + converged: bool = False + converged_reason: str = None + + + @classmethod + def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): + ''' + Create a JEiter object from a list of lines of text from a JDFTx out file corresponding to a single SCF step + + Parameters: + ---------- + lines_collect: list[str] + A list of lines of text from a JDFTx out file corresponding to a single SCF step + iter_type: str + The type of electronic minimization step + etype: str + The type of energy component + ''' + instance = cls() + instance.iter_type = iter_type + instance.etype = etype + _iter_flag = f"{iter_type}: Iter: " + for i, line_text in enumerate(lines_collect): + if instance.is_iter_line(i, line_text, _iter_flag): + instance.read_iter_line(line_text) + elif instance.is_fillings_line(i, line_text): + instance.read_fillings_line(line_text) + elif instance.is_subspaceadjust_line(i, line_text): + instance.read_subspaceadjust_line(line_text) + return instance + + def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters: + ---------- + i: int + The index of the line in the text slice + line_text: str + A line of text from a JDFTx out file + _iter_flag: str + The flag that indicates the start of a log message for a JDFTx optimization step + + Returns: + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + ''' + is_line = _iter_flag in line_text + return is_line + + def read_iter_line(self, line_text: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file containing the electronic minimization data + ''' + + self.iter = self._get_colon_var_t1(line_text, "Iter: ") + self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV + self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") + self.alpha = self._get_colon_var_t1(line_text, "alpha: ") + self.linmin = self._get_colon_var_t1(line_text, "linmin: ") + self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") + + + def is_fillings_line(self, i: int, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters: + ---------- + i (int): int + The index of the line in the text slice + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + ''' + is_line = "FillingsUpdate" in line_text + return is_line + + + def read_fillings_line(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + fillings_line: str + A line of text from a JDFTx out file containing the electronic minimization data + ''' + assert "FillingsUpdate:" in fillings_line + self.set_mu(fillings_line) + self.set_nElectrons(fillings_line) + if "magneticMoment" in fillings_line: + self.set_magdata(fillings_line) + + + def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters: + ---------- + i: int + The index of the line in the text slice + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + ''' + is_line = "SubspaceRotationAdjust" in line_text + return is_line + + + def read_subspaceadjust_line(self, line_text: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file containing the electronic minimization data + ''' + self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") + + + + def set_magdata(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + fillings_line: str + A line of text from a JDFTx out file containing the electronic minimization data + ''' + _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() + self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") + self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") + + + def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: + ''' + Reads a float from an elec minimization line assuming value appears as + "... lkey value ..." + + Parameters: + ---------- + linetext: str + A line of text from a JDFTx out file + lkey: str + The key to search for in the line of text + + Returns: + ------- + colon_var: float | None + The float value found in the line of text + ''' + colon_var = None + if lkey in linetext: + colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) + return colon_var + + + def set_mu(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + fillings_line: str + A line of text from a JDFTx out file containing the electronic minimization data + ''' + self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV + + + def set_nElectrons(self, fillings_line: str) -> None: + ''' + Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + fillings_line: str + A line of text from a JDFTx out file containing the electronic minimization data + ''' + self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py new file mode 100644 index 0000000000..6884208252 --- /dev/null +++ b/src/atomate2/jdftx/io/JEiters.py @@ -0,0 +1,98 @@ +from jdftx.io.JEiter import JEiter + + +class JEiters(list): + ''' + Class object for collecting and storing a series of SCF steps done between + geometric optimization steps + ''' + iter_type: str = None + etype: str = None + _iter_flag: str = None + converged: bool = False + converged_Reason: str = None + + @classmethod + def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): + ''' + Create a JEiters object from a slice of an out file's text corresponding to a series of SCF steps + + Parameters: + ---------- + text_slice : list[str] + A slice of text from a JDFTx out file corresponding to a series of SCF steps + iter_type: str + The type of electronic minimization step + etype: str + The type of energy component + ''' + super().__init__([]) + instance = cls() + instance._iter_flag = f"{iter_type}: Iter:" + instance.iter_type = iter_type + instance.etype = etype + instance.parse_text_slice(text_slice) + return instance + + + def parse_text_slice(self, text_slice: list[str]) -> None: + ''' + Parses a slice of text from a JDFTx out file corresponding to a series of SCF steps + + Parameters: + ---------- + text_slice: list[str] + A slice of text from a JDFTx out file corresponding to a series of SCF steps + ''' + lines_collect = [] + _iter_flag = f"{self.iter_type}: Iter:" + for line_text in text_slice: + if len(line_text.strip()): + lines_collect.append(line_text) + if _iter_flag in line_text: + self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) + lines_collect = [] + else: + break + if len(lines_collect): + self.parse_ending_lines(lines_collect) + lines_collect = [] + + + def parse_ending_lines(self, ending_lines: list[str]) -> None: + ''' + Parses the ending lines of text from a JDFTx out file corresponding to a series of SCF steps + + Parameters: + ---------- + ending_lines: list[str] + The ending lines of text from a JDFTx out file corresponding to a series of SCF steps + ''' + for i, line in enumerate(ending_lines): + if self.is_converged_line(i, line): + self.read_converged_line(line) + + + def is_converged_line(self, i: int, line_text: str) -> bool: + ''' + Returns True if the line_text is the start of a log message about convergence for a JDFTx optimization step + + Parameters: + ---------- + i: int + The index of the line in the text slice + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is the start of a log message about convergence for a JDFTx optimization step + ''' + is_line = f"{self.iter_type}: Converged" in line_text + return is_line + + + def read_converged_line(self, line_text: str) -> None: + self.converged = True + self.converged_reason = line_text.split("(")[1].split(")")[0].strip() \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JMinSettings.py b/src/atomate2/jdftx/io/JMinSettings.py new file mode 100644 index 0000000000..c3a90fddec --- /dev/null +++ b/src/atomate2/jdftx/io/JMinSettings.py @@ -0,0 +1,145 @@ +from dataclasses import dataclass + + +@dataclass +class JMinSettings(): + ''' + A class for storing generic minimization settings read from a JDFTx out file + ''' + dirUpdateScheme: str = None + linminMethod: str = None + nIterations: int = None + history: int = None + knormThreshold: float = None + energyDiffThreshold: float = None + nEnergyDiff: int = None + alphaTstart: float = None + alphaTmin: float = None + updateTestStepSize: float = None + alphaTreduceFactor: float = None + alphaTincreaseFactor: float = None + nAlphaAdjustMax: int = None + wolfeEnergyThreshold: float = None + wolfeGradientThreshold: float = None + fdTest: bool = None + # + start_flag: str = None + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + self.dirUpdateScheme = dirUpdateScheme + self.linminMethod = linminMethod + self.nIterations = nIterations + self.history = history + self.knormThreshold = knormThreshold + self.energyDiffThreshold = energyDiffThreshold + self.nEnergyDiff = nEnergyDiff + self.alphaTstart = alphaTstart + self.alphaTmin = alphaTmin + self.updateTestStepSize = updateTestStepSize + self.alphaTreduceFactor = alphaTreduceFactor + self.alphaTincreaseFactor = alphaTincreaseFactor + self.nAlphaAdjustMax = nAlphaAdjustMax + self.wolfeEnergyThreshold = wolfeEnergyThreshold + self.wolfeGradientThreshold = wolfeGradientThreshold + self.fdTest = fdTest + + +@dataclass +class JMinSettingsElectronic(JMinSettings): + ''' + A class for storing lattice minimization settings read from a JDFTx out file + ''' + + start_flag: str = "electronic-minimize" + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + + +@dataclass +class JMinSettingsFluid(JMinSettings): + ''' + A class for storing lattice minimization settings read from a JDFTx out file + ''' + + start_flag: str = "fluid-minimize" + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + + +@dataclass +class JMinSettingsLattice(JMinSettings): + ''' + A class for storing lattice minimization settings read from a JDFTx out file + ''' + + start_flag: str = "lattice-minimize" + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) + + +@dataclass +class JMinSettingsIonic(JMinSettings): + ''' + A class for storing ionic minimization settings read from a JDFTx out file + ''' + + start_flag: str = "ionic-minimize" + + + def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, + nIterations: int = None, history: int = None, knormThreshold: float = None, + energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, + alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, + wolfeGradientThreshold: float = None, fdTest: bool = None): + super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, + nIterations=nIterations, history=history, knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, + alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + fdTest=fdTest) \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index a6c912a01b..2c5cb37f0d 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -1,3 +1,4 @@ +from jdftx.io.JEiters import JEiters from pymatgen.core.units import bohr_to_ang, Ha_to_eV from pymatgen.core.structure import Structure, Lattice from dataclasses import dataclass @@ -5,417 +6,6 @@ import numpy as np -class JEiter(): - ''' - Class object for storing logged electronic minimization data for a single SCF step - ''' - iter_type: str = None - etype: str = None - # - iter: int = None - E: float = None - grad_K: float = None - alpha: float = None - linmin: float = None - t_s: float = None - # - mu: float = None - nElectrons: float = None - abs_magneticMoment: float = None - tot_magneticMoment: float = None - subspaceRotationAdjust: float = None - # - converged: bool = False - converged_reason: str = None - - - @classmethod - def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): - ''' - Create a JEiter object from a list of lines of text from a JDFTx out file corresponding to a single SCF step - - Args: - lines_collect (list[str]): A list of lines of text from a JDFTx out file corresponding to a single SCF step - iter_type (str): The type of electronic minimization step - etype (str): The type of energy component - ''' - instance = cls() - instance.iter_type = iter_type - instance.etype = etype - _iter_flag = f"{iter_type}: Iter: " - for i, line_text in enumerate(lines_collect): - if instance.is_iter_line(i, line_text, _iter_flag): - instance.read_iter_line(line_text) - elif instance.is_fillings_line(i, line_text): - instance.read_fillings_line(line_text) - elif instance.is_subspaceadjust_line(i, line_text): - instance.read_subspaceadjust_line(line_text) - return instance - - def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: - ''' - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Args: - i (int): The index of the line in the text slice - line_text (str): A line of text from a JDFTx out file - _iter_flag (str): The flag that indicates the start of a log message for a JDFTx optimization step - - Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step - ''' - is_line = _iter_flag in line_text - return is_line - - def read_iter_line(self, line_text: str) -> None: - ''' - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Args: - line_text (str): A line of text from a JDFTx out file containing the electronic minimization data - ''' - - self.iter = self._get_colon_var_t1(line_text, "Iter: ") - self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV - self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") - self.alpha = self._get_colon_var_t1(line_text, "alpha: ") - self.linmin = self._get_colon_var_t1(line_text, "linmin: ") - self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") - - - def is_fillings_line(self, i: int, line_text: str) -> bool: - ''' - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Args: - i (int): The index of the line in the text slice - line_text (str): A line of text from a JDFTx out file - - Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step - ''' - is_line = "FillingsUpdate" in line_text - return is_line - - - def read_fillings_line(self, fillings_line: str) -> None: - ''' - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Args: - fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data - ''' - assert "FillingsUpdate:" in fillings_line - self.set_mu(fillings_line) - self.set_nElectrons(fillings_line) - if "magneticMoment" in fillings_line: - self.set_magdata(fillings_line) - - - def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: - ''' - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Args: - i (int): The index of the line in the text slice - line_text (str): A line of text from a JDFTx out file - - Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step - ''' - is_line = "SubspaceRotationAdjust" in line_text - return is_line - - - def read_subspaceadjust_line(self, line_text: str) -> None: - ''' - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Args: - line_text (str): A line of text from a JDFTx out file containing the electronic minimization data - ''' - self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") - - - - def set_magdata(self, fillings_line: str) -> None: - ''' - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Args: - fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data - ''' - _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() - self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") - self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") - - - def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: - ''' - Reads a float from an elec minimization line assuming value appears as - "... lkey value ..." - - Args: - linetext (str): A line of text from a JDFTx out file - lkey (str): The key to search for in the line of text - - Returns: - colon_var (float | None): The float value found in the line of text - ''' - colon_var = None - if lkey in linetext: - colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) - return colon_var - - - def set_mu(self, fillings_line: str) -> None: - ''' - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Args: - fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data - ''' - self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV - - - def set_nElectrons(self, fillings_line: str) -> None: - ''' - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Args: - fillings_line (str): A line of text from a JDFTx out file containing the electronic minimization data - ''' - self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") - - - - -class JEiters(list): - ''' - Class object for collecting and storing a series of SCF steps done between - geometric optimization steps - ''' - iter_type: str = None - etype: str = None - _iter_flag: str = None - converged: bool = False - converged_Reason: str = None - - @classmethod - def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): - ''' - Create a JEiters object from a slice of an out file's text corresponding to a series of SCF steps - - Args: - text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a series of SCF steps - iter_type (str): The type of electronic minimization step - etype (str): The type of energy component - ''' - super().__init__([]) - instance = cls() - instance._iter_flag = f"{iter_type}: Iter:" - instance.iter_type = iter_type - instance.etype = etype - instance.parse_text_slice(text_slice) - return instance - - - def parse_text_slice(self, text_slice: list[str]) -> None: - ''' - Parses a slice of text from a JDFTx out file corresponding to a series of SCF steps - - Args: - text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a series of SCF steps - ''' - lines_collect = [] - _iter_flag = f"{self.iter_type}: Iter:" - for line_text in text_slice: - if len(line_text.strip()): - lines_collect.append(line_text) - if _iter_flag in line_text: - self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) - lines_collect = [] - else: - break - if len(lines_collect): - self.parse_ending_lines(lines_collect) - lines_collect = [] - - - def parse_ending_lines(self, ending_lines: list[str]) -> None: - ''' - Parses the ending lines of text from a JDFTx out file corresponding to a series of SCF steps - - Args: - ending_lines (list[str]): The ending lines of text from a JDFTx out file corresponding to a series of SCF steps - ''' - for i, line in enumerate(ending_lines): - if self.is_converged_line(i, line): - self.read_converged_line(line) - - - def is_converged_line(self, i: int, line_text: str) -> bool: - ''' - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Args: - i (int): The index of the line in the text slice - line_text (str): A line of text from a JDFTx out file - - Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step - ''' - is_line = f"{self.iter_type}: Converged" in line_text - return is_line - - - def read_converged_line(self, line_text: str) -> None: - self.converged = True - self.converged_reason = line_text.split("(")[1].split(")")[0].strip() - - -@dataclass -class JMinSettings(): - ''' - A class for storing generic minimization settings read from a JDFTx out file - ''' - dirUpdateScheme: str = None - linminMethod: str = None - nIterations: int = None - history: int = None - knormThreshold: float = None - energyDiffThreshold: float = None - nEnergyDiff: int = None - alphaTstart: float = None - alphaTmin: float = None - updateTestStepSize: float = None - alphaTreduceFactor: float = None - alphaTincreaseFactor: float = None - nAlphaAdjustMax: int = None - wolfeEnergyThreshold: float = None - wolfeGradientThreshold: float = None - fdTest: bool = None - # - start_flag: str = None - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): - self.dirUpdateScheme = dirUpdateScheme - self.linminMethod = linminMethod - self.nIterations = nIterations - self.history = history - self.knormThreshold = knormThreshold - self.energyDiffThreshold = energyDiffThreshold - self.nEnergyDiff = nEnergyDiff - self.alphaTstart = alphaTstart - self.alphaTmin = alphaTmin - self.updateTestStepSize = updateTestStepSize - self.alphaTreduceFactor = alphaTreduceFactor - self.alphaTincreaseFactor = alphaTincreaseFactor - self.nAlphaAdjustMax = nAlphaAdjustMax - self.wolfeEnergyThreshold = wolfeEnergyThreshold - self.wolfeGradientThreshold = wolfeGradientThreshold - self.fdTest = fdTest - -@dataclass -class JMinSettingsElectronic(JMinSettings): - ''' - A class for storing lattice minimization settings read from a JDFTx out file - ''' - - start_flag: str = "electronic-minimize" - - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, - fdTest=fdTest) - -@dataclass -class JMinSettingsFluid(JMinSettings): - ''' - A class for storing lattice minimization settings read from a JDFTx out file - ''' - - start_flag: str = "fluid-minimize" - - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, - fdTest=fdTest) - -@dataclass -class JMinSettingsLattice(JMinSettings): - ''' - A class for storing lattice minimization settings read from a JDFTx out file - ''' - - start_flag: str = "lattice-minimize" - - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, - fdTest=fdTest) - -@dataclass -class JMinSettingsIonic(JMinSettings): - ''' - A class for storing ionic minimization settings read from a JDFTx out file - ''' - - start_flag: str = "ionic-minimize" - - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, - fdTest=fdTest) - - - - @dataclass class JStructure(Structure): ''' @@ -456,11 +46,16 @@ def from_text_slice(cls, text_slice: list[str], Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization - Args: - text_slice (list[str]): A slice of text from a JDFTx out file corresponding to a single optimization step / SCF cycle - eiter_type (str): The type of electronic minimization step - iter_type (str): The type of optimization step - emin_flag (str): The flag that indicates the start of a log message for a JDFTx optimization step + Parameters: + ---------- + text_slice: list[str] + A slice of text from a JDFTx out file corresponding to a single optimization step / SCF cycle + eiter_type: str + The type of electronic minimization step + iter_type: str + The type of optimization step + emin_flag: str + The flag that indicates the start of a log message for a JDFTx optimization step ''' # instance = super.__init__(lattice=np.eye(3), species=[], coords=[], site_properties={}) @@ -512,11 +107,15 @@ def correct_iter_type(self, iter_type: str) -> str | None: ''' Corrects the iter_type string to match the JDFTx convention - Args: - iter_type (str): The type of optimization step + Parameters: + ---------- + iter_type: + The type of optimization step Returns: - iter_type (str | None): The corrected type of optimization step + ------- + iter_type: str | None + The corrected type of optimization step ''' if "lattice" in iter_type.lower(): iter_type = "LatticeMinimize" @@ -533,7 +132,9 @@ def init_line_collections(self) -> dict: Initializes a dictionary of line collections for each type of line in a JDFTx out file Returns: - dict: A dictionary of line collections for each type of line in a JDFTx out file + ------- + line_collections: dict + A dictionary of line collections for each type of line in a JDFTx out file ''' line_collections = {} for line_type in self.line_types: @@ -547,11 +148,15 @@ def is_emin_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = self.emin_flag in line_text return is_line @@ -561,8 +166,10 @@ def parse_emin_lines(self, emin_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Args: - emin_lines (list[str]): A list of lines of text from a JDFTx out file containing the electronic minimization data + Parameters: + ---------- + emin_lines: list[str] + A list of lines of text from a JDFTx out file containing the electronic minimization data ''' if len(emin_lines): self.elecMinData = JEiters.from_text_slice(emin_lines, iter_type=self.eiter_type, etype=self.etype) @@ -572,11 +179,15 @@ def is_lattice_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = "# Lattice vectors:" in line_text return is_line @@ -586,8 +197,10 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the lattice vectors of a JDFTx out file - Args: - lattice_lines (list[str]): A list of lines of text from a JDFTx out file containing the lattice vectors + Parameters: + ---------- + lattice_lines: list[str] + A list of lines of text from a JDFTx out file containing the lattice vectors ''' R = None if len(lattice_lines): @@ -600,11 +213,15 @@ def is_strain_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = "# Strain tensor in" in line_text return is_line @@ -614,8 +231,10 @@ def parse_strain_lines(self, strain_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the strain tensor of a JDFTx out file - Args: - strain_lines (list[str]): A list of lines of text from a JDFTx out file containing the strain tensor + Parameters: + ---------- + strain_lines: list[str] + A list of lines of text from a JDFTx out file containing the strain tensor ''' ST = None if len(strain_lines): @@ -628,11 +247,15 @@ def is_stress_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = "# Stress tensor in" in line_text return is_line @@ -642,8 +265,10 @@ def parse_stress_lines(self, stress_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the stress tensor of a JDFTx out file - Args: - stress_lines (list[str]): A list of lines of text from a JDFTx out file containing the stress tensor + Parameters: + ---------- + stress_lines: list[str] + A list of lines of text from a JDFTx out file containing the stress tensor ''' ST = None if len(stress_lines): @@ -656,11 +281,14 @@ def is_posns_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file containing the positions of atoms + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file containing the positions of atoms Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = "# Ionic positions" in line_text return is_line @@ -670,8 +298,10 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the positions of a JDFTx out file - Args: - posns_lines (list[str]): A list of lines of text from a JDFTx out file + Parameters: + ---------- + posns_lines: list[str] + A list of lines of text from a JDFTx out file ''' nAtoms = len(posns_lines) - 1 coords_type = posns_lines[0].split("positions in")[1].strip().split()[0].strip() @@ -696,11 +326,15 @@ def is_forces_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = "# Forces in" in line_text return is_line @@ -710,8 +344,10 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the forces of a JDFTx out file - Args: - forces_lines (list[str]): A list of lines of text from a JDFTx out file containing the forces + Parameters: + ---------- + forces_lines: list[str] + A list of lines of text from a JDFTx out file containing the forces ''' nAtoms = len(forces_lines) - 1 coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0].strip() @@ -735,11 +371,15 @@ def is_ecomp_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file Returns: - is_line (bool): True if the line_text is the start of a log message for a JDFTx optimization step + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = "# Energy components" in line_text return is_line @@ -749,8 +389,10 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the energy components of a JDFTx out file - Args: - ecomp_lines (list[str]): A list of lines of text from a JDFTx out file + Parameters: + ---------- + ecomp_lines: list[str] + A list of lines of text from a JDFTx out file ''' self.Ecomponents = {} for line in ecomp_lines: @@ -767,8 +409,15 @@ def is_lowdin_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is the start of a Lowdin population analysis in a JDFTx out file ''' is_line = "#--- Lowdin population analysis ---" in line_text return is_line @@ -778,8 +427,10 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: ''' Parses the lines of text corresponding to a Lowdin population analysis in a JDFTx out file - Args: - lowdin_lines (list[str]): A list of lines of text from a JDFTx out file + Parameters: + ---------- + lowdin_lines: list[str] + A list of lines of text from a JDFTx out file ''' charges_dict = {} moments_dict = {} @@ -804,8 +455,15 @@ def is_charges_line(self, line_text: str) -> bool: ''' Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population ''' is_line = "oxidation-state" in line_text return is_line @@ -815,8 +473,15 @@ def is_moments_line(self, line_text: str) -> bool: ''' Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population ''' is_line = "magnetic-moments" in line_text return is_line @@ -826,9 +491,17 @@ def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> ''' Parses a line of text from a JDFTx out file corresponding to a Lowdin population analysis - Args: - lowdin_line (str): A line of text from a JDFTx out file - lowdin_dict (dict[str, float]): A dictionary of Lowdin population analysis data + Parameters: + ---------- + lowdin_line: str + A line of text from a JDFTx out file + lowdin_dict: dict[str, float] + A dictionary of Lowdin population analysis data + + Returns: + ------- + lowdin_dict: dict[str, float] + A dictionary of Lowdin population analysis data ''' tokens = [v.strip() for v in lowdin_line.strip().split()] name = tokens[2] @@ -975,129 +648,4 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: if lkey in linetext: colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) return colon_var - - -@dataclass -class JStructures(list[JStructure]): - - ''' - A class for storing a series of JStructure objects - ''' - - out_slice_start_flag = "-------- Electronic minimization -----------" - iter_type: str = None - geom_converged: bool = False - geom_converged_reason: str = None - elec_converged: bool = False - elec_converged_reason: str = None - - - @classmethod - def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): - ''' - Create a JStructures object from a slice of an out file's text corresponding - to a single JDFTx call - - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) - ''' - super().__init__([]) - instance = cls() - if not iter_type in ["IonicMinimize", "LatticeMinimize"]: - iter_type = instance.correct_iter_type(iter_type) - instance.iter_type = iter_type - start_idx = instance.get_start_idx(out_slice) - instance.parse_out_slice(out_slice[start_idx:]) - if instance.iter_type is None and len(instance) > 1: - raise Warning("iter type interpreted as single-point calculation, but \ - multiple structures found") - return instance - - - def correct_iter_type(self, iter_type: str) -> str: - ''' - Corrects the iter_type to a recognizable string if it is not recognized - (None may correspond to a single-point calculation) - - Args: - iter_type (str): The iter_type to be corrected - ''' - if "lattice" in iter_type.lower(): - iter_type = "LatticeMinimize" - elif "ionic" in iter_type.lower(): - iter_type = "IonicMinimize" - else: - iter_type = None - return iter_type - - - def get_start_idx(self, out_slice: list[str]) -> int: - ''' - Returns the index of the first line of the first structure in the out_slice - - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) - ''' - for i, line in enumerate(out_slice): - if self.out_slice_start_flag in line: - return i - return - - - def is_lowdin_start_line(self, line_text: str) -> bool: - ''' - Check if a line in the out file is the start of a Lowdin population analysis - - Args: - line_text (str): A line of text from a JDFTx out file - ''' - is_line = "#--- Lowdin population analysis ---" in line_text - return is_line - - - def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: - ''' - Returns a list of lists of integers where each sublist contains the start and end - of an individual optimization step (or SCF cycle if no optimization) - ''' - bounds_list = [] - bounds = None - end_started = False - for i, line in enumerate(out_slice): - if not end_started: - if self.out_slice_start_flag in line: - bounds = [i] - elif not bounds is None: - if self.is_lowdin_start_line(line): - end_started = True - elif not len(line.strip()): - bounds.append(i) - bounds_list.append(bounds) - bounds = None - end_started = False - return bounds_list - - def parse_out_slice(self, out_slice: list[str]) -> None: - ''' - Set relevant variables for the JStructures object by parsing the out_slice - - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) - ''' - out_bounds = self.get_step_bounds(out_slice) - for bounds in out_bounds: - self.append(JStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], - iter_type=self.iter_type)) - - def check_convergence(self) -> None: - ''' - Check if the geometry and electronic density of last structure in the list has converged - ''' - jst = self[-1] - if jst.elecMinData.converged: - self.elec_converged = True - self.elec_converged_reason = jst.elecMinData.converged_reason - if jst.geom_converged: - self.geom_converged = True - self.geom_converged_reason = jst.geom_converged_reason \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JStructures.py b/src/atomate2/jdftx/io/JStructures.py new file mode 100644 index 0000000000..0ba2d5d28a --- /dev/null +++ b/src/atomate2/jdftx/io/JStructures.py @@ -0,0 +1,129 @@ +from jdftx.io.JStructure import JStructure + + +from dataclasses import dataclass + + +@dataclass +class JStructures(list[JStructure]): + + ''' + A class for storing a series of JStructure objects + ''' + + out_slice_start_flag = "-------- Electronic minimization -----------" + iter_type: str = None + geom_converged: bool = False + geom_converged_reason: str = None + elec_converged: bool = False + elec_converged_reason: str = None + + + @classmethod + def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): + ''' + Create a JStructures object from a slice of an out file's text corresponding + to a single JDFTx call + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + ''' + super().__init__([]) + instance = cls() + if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + iter_type = instance.correct_iter_type(iter_type) + instance.iter_type = iter_type + start_idx = instance.get_start_idx(out_slice) + instance.parse_out_slice(out_slice[start_idx:]) + if instance.iter_type is None and len(instance) > 1: + raise Warning("iter type interpreted as single-point calculation, but \ + multiple structures found") + return instance + + + def correct_iter_type(self, iter_type: str) -> str: + ''' + Corrects the iter_type to a recognizable string if it is not recognized + (None may correspond to a single-point calculation) + + Args: + iter_type (str): The iter_type to be corrected + ''' + if "lattice" in iter_type.lower(): + iter_type = "LatticeMinimize" + elif "ionic" in iter_type.lower(): + iter_type = "IonicMinimize" + else: + iter_type = None + return iter_type + + + def get_start_idx(self, out_slice: list[str]) -> int: + ''' + Returns the index of the first line of the first structure in the out_slice + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + ''' + for i, line in enumerate(out_slice): + if self.out_slice_start_flag in line: + return i + return + + + def is_lowdin_start_line(self, line_text: str) -> bool: + ''' + Check if a line in the out file is the start of a Lowdin population analysis + + Args: + line_text (str): A line of text from a JDFTx out file + ''' + is_line = "#--- Lowdin population analysis ---" in line_text + return is_line + + + def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: + ''' + Returns a list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization) + ''' + bounds_list = [] + bounds = None + end_started = False + for i, line in enumerate(out_slice): + if not end_started: + if self.out_slice_start_flag in line: + bounds = [i] + elif not bounds is None: + if self.is_lowdin_start_line(line): + end_started = True + elif not len(line.strip()): + bounds.append(i) + bounds_list.append(bounds) + bounds = None + end_started = False + return bounds_list + + def parse_out_slice(self, out_slice: list[str]) -> None: + ''' + Set relevant variables for the JStructures object by parsing the out_slice + + Args: + out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + ''' + out_bounds = self.get_step_bounds(out_slice) + for bounds in out_bounds: + self.append(JStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], + iter_type=self.iter_type)) + + def check_convergence(self) -> None: + ''' + Check if the geometry and electronic density of last structure in the list has converged + ''' + jst = self[-1] + if jst.elecMinData.converged: + self.elec_converged = True + self.elec_converged_reason = jst.elecMinData.converged_reason + if jst.geom_converged: + self.geom_converged = True + self.geom_converged_reason = jst.geom_converged_reason \ No newline at end of file diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py index 7d94cef38e..abc51a8955 100644 --- a/tests/jdftx/io/test_JEiters.py +++ b/tests/jdftx/io/test_JEiters.py @@ -1,8 +1,9 @@ +from jdftx.io.JEiter import JEiter from pytest import approx import pytest from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JStructure import JEiter, JEiters +from jdftx.io.JEiters import JEiters ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" ex_fillings_line1_known = { diff --git a/tests/jdftx/io/test_JStructures.py b/tests/jdftx/io/test_JStructures.py index 4b54cd9c06..e61b8ee039 100644 --- a/tests/jdftx/io/test_JStructures.py +++ b/tests/jdftx/io/test_JStructures.py @@ -1,7 +1,7 @@ from pytest import approx import pytest from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JStructure import JStructures +from jdftx.io.JStructures import JStructures from pathlib import Path from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV, bohr_to_ang From c8e7a2e70678ae6c82b351a2022c327d6e935012 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 17:11:00 -0600 Subject: [PATCH 060/203] docustrings --- src/atomate2/jdftx/io/JEiter.py | 2 +- src/atomate2/jdftx/io/JEiters.py | 8 +++ src/atomate2/jdftx/io/JStructure.py | 92 +++++++++++++++++++++------- src/atomate2/jdftx/io/JStructures.py | 53 ++++++++++++---- 4 files changed, 121 insertions(+), 34 deletions(-) diff --git a/src/atomate2/jdftx/io/JEiter.py b/src/atomate2/jdftx/io/JEiter.py index 3aeb86fcfb..2fd6506b55 100644 --- a/src/atomate2/jdftx/io/JEiter.py +++ b/src/atomate2/jdftx/io/JEiter.py @@ -97,7 +97,7 @@ def is_fillings_line(self, i: int, line_text: str) -> bool: Parameters: ---------- - i (int): int + i: int The index of the line in the text slice line_text: str A line of text from a JDFTx out file diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py index 6884208252..948bc81037 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/JEiters.py @@ -94,5 +94,13 @@ def is_converged_line(self, i: int, line_text: str) -> bool: def read_converged_line(self, line_text: str) -> None: + ''' + Reads the convergence message from a JDFTx optimization step + + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file containing a message about convergence for a JDFTx optimization step + ''' self.converged = True self.converged_reason = line_text.split("(")[1].split(")")[0].strip() \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 2c5cb37f0d..0bd2cf540a 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -9,7 +9,7 @@ @dataclass class JStructure(Structure): ''' - A mutant of the ase Structure class for flexiblity in holding JDFTx optimization data + A mutant of the pymatgen Structure class for flexiblity in holding JDFTx optimization data ''' iter_type: str = None etype: str = None @@ -514,8 +514,15 @@ def is_opt_start_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the start of a log message for a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step ''' is_line = f"{self.iter_type}:" in line_text and f"Iter:" in line_text return is_line @@ -524,8 +531,15 @@ def is_opt_conv_line(self, line_text: str) -> bool: ''' Returns True if the line_text is the end of a JDFTx optimization step - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line_text is the end of a JDFTx optimization step ''' is_line = f"{self.iter_type}: Converged" in line_text @@ -534,9 +548,10 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the optimization step of a JDFTx out file - Args: - opt_lines (list[str]): A list of lines of text from a JDFTx out file - + Parameters: + ---------- + opt_lines: list[str] + A list of lines of text from a JDFTx out file ''' if len(opt_lines): for line in opt_lines: @@ -566,9 +581,17 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: Returns True if the line_text is the start of a section of the JDFTx out file corresponding to the line_type - Args: - line_text (str): A line of text from a JDFTx out file - line_type (str): The type of line to check for + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + line_type: str + The type of line to check for + + Returns: + ------- + is_line: bool + True if the line_text is the start of a section of the JDFTx out file ''' if line_type == "lowdin": return self.is_lowdin_start_line(line_text) @@ -597,9 +620,21 @@ def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tupl Collects a line of text into a list of lines if the line is not empty, and otherwise updates the collecting and collected flags - Args: - line_text (str): A line of text from a JDFTx out file - generic_lines (list[str]): A list of lines of text of the same type + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + generic_lines: list[str] + A list of lines of text of the same type + + Returns: + ------- + generic_lines: list[str] + A list of lines of text of the same type + collecting: bool + True if the line_text is not empty + collected: bool + True if the line_text is empty (end of section) ''' collecting = True collected = False @@ -615,8 +650,10 @@ def _bracket_num_list_str_of_3_to_nparray(self, line: str) -> np.ndarray: ''' Converts a string of the form "[ x y z ]" to a 3x1 numpy array - Args: - line (str): A string of the form "[ x y z ]" + Parameters: + ---------- + line: str + A string of the form "[ x y z ]" ''' return np.array([float(x) for x in line.split()[1:-1]]) @@ -625,9 +662,17 @@ def _bracket_num_list_str_of_3x3_to_nparray(self, lines: list[str], i_start=0) - ''' Converts a list of strings of the form "[ x y z ]" to a 3x3 numpy array - Args: - lines (list[str]): A list of strings of the form "[ x y z ]" - i_start (int): The index of the first line in lines + Parameters: + ----------- + lines: list[str] + A list of strings of the form "[ x y z ]" + i_start: int + The index of the first line in lines + + Returns: + ------- + out: np.ndarray + A 3x3 numpy array ''' out = np.zeros([3,3]) for i in range(3): @@ -640,9 +685,12 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: Reads a float from an elec minimization line assuming value appears as "... lkey value ..." - Args: - linetext (str): A line of text from a JDFTx out file - lkey (str): A string that appears before the float value in linetext + Parameters: + ---------- + linetext: str + A line of text from a JDFTx out file + lkey: str + A string that appears before the float value in linetext ''' colon_var = None if lkey in linetext: diff --git a/src/atomate2/jdftx/io/JStructures.py b/src/atomate2/jdftx/io/JStructures.py index 0ba2d5d28a..046e703088 100644 --- a/src/atomate2/jdftx/io/JStructures.py +++ b/src/atomate2/jdftx/io/JStructures.py @@ -25,8 +25,10 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): Create a JStructures object from a slice of an out file's text corresponding to a single JDFTx call - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + Parameters: + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) ''' super().__init__([]) instance = cls() @@ -46,8 +48,10 @@ def correct_iter_type(self, iter_type: str) -> str: Corrects the iter_type to a recognizable string if it is not recognized (None may correspond to a single-point calculation) - Args: - iter_type (str): The iter_type to be corrected + Parameters: + ---------- + iter_type: str + The iter_type to be corrected ''' if "lattice" in iter_type.lower(): iter_type = "LatticeMinimize" @@ -62,21 +66,35 @@ def get_start_idx(self, out_slice: list[str]) -> int: ''' Returns the index of the first line of the first structure in the out_slice - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + Parameters: + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) + + Returns: + ------- + i: int + The index of the first line of the first structure in the out_slice ''' for i, line in enumerate(out_slice): if self.out_slice_start_flag in line: return i - return + return i def is_lowdin_start_line(self, line_text: str) -> bool: ''' Check if a line in the out file is the start of a Lowdin population analysis - Args: - line_text (str): A line of text from a JDFTx out file + Parameters: + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns: + ------- + is_line: bool + True if the line is the start of a Lowdin population analysis ''' is_line = "#--- Lowdin population analysis ---" in line_text return is_line @@ -86,6 +104,17 @@ def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: ''' Returns a list of lists of integers where each sublist contains the start and end of an individual optimization step (or SCF cycle if no optimization) + + Parameters: + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) + + Returns: + ------- + bounds_list: list[list[int, int]] + A list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization) ''' bounds_list = [] bounds = None @@ -108,8 +137,10 @@ def parse_out_slice(self, out_slice: list[str]) -> None: ''' Set relevant variables for the JStructures object by parsing the out_slice - Args: - out_slice (list[str]): A slice of a JDFTx out file (individual call of JDFTx) + Parameters: + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) ''' out_bounds = self.get_step_bounds(out_slice) for bounds in out_bounds: From 67b10d3990d09dae2dd47e627e49584d7f61b5b7 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 17:12:56 -0600 Subject: [PATCH 061/203] Accidentally removed get_start_lines needed for read_outfile --- src/atomate2/jdftx/io/JDFTXOutfile.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 1cca774600..168071c391 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -74,6 +74,22 @@ def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] return text +def get_start_lines(text: list[str], start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: + ''' + Get the line numbers corresponding to the beginning of seperate JDFTx calculations + (in case of multiple calculations appending the same out file) + + Args: + text: output of read_file for out file + ''' + start_lines = [] + for i, line in enumerate(text): + if start_key in line: + start_lines.append(i) + if add_end: + start_lines.append(i) + return start_lines + def find_key(key_input, tempfile): ''' From 0193ed516548d9f204b0eb9195d3affb61014e70 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 17:38:11 -0600 Subject: [PATCH 062/203] Restructured JDFTXOutfile to be an inherited list of JDFTXOutfileSlice's (which is the same as JDFTXOutfile was but only initializes from an out file slice). All previous functionality is retained by calling and setting attributes to the most recent JDFTXOutfileSlice --- src/atomate2/jdftx/io/JDFTXOutfile.py | 880 +---------------- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 1016 ++++++++++++++++++++ 2 files changed, 1061 insertions(+), 835 deletions(-) create mode 100644 src/atomate2/jdftx/io/JDFTXOutfileSlice.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 168071c391..e333328677 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -3,6 +3,7 @@ import math from ase import Atom, Atoms from jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice +from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice import numpy as np from dataclasses import dataclass, field import scipy.constants as const @@ -171,846 +172,55 @@ def find_all_key(key_input, tempfile, startline = 0): L.append(i) return L -@dataclass -class JDFTXOutfile(ClassPrintFormatter): - ''' - A class to read and process a JDFTx out file - - Attributes: - see JDFTx documentation for tag info and typing +@check_file_exists +def read_outfile_slices(file_name: str) -> list[list[str]]: ''' + Read slice of out file into a list of str - prefix: str = None - - jstrucs: JStructures = None - jsettings_fluid: JMinSettingsFluid = None - jsettings_electronic: JMinSettingsElectronic = None - jsettings_lattice: JMinSettingsLattice = None - jsettings_ionic: JMinSettingsIonic = None - - lattice_initial: list[list[float]] = None - lattice_final: list[list[float]] = None - lattice: list[list[float]] = None - a: float = None - b: float = None - c: float = None - - fftgrid: list[int] = None - geom_opt: bool = None - geom_opt_type: str = None - - # grouping fields related to electronic parameters. - # Used by the get_electronic_output() method - _electronic_output = [ - "EFermi", "Egap", "Emin", "Emax", "HOMO", - "LUMO", "HOMO_filling", "LUMO_filling", "is_metal" - ] - EFermi: float = None - Egap: float = None - Emin: float = None - Emax: float = None - HOMO: float = None - LUMO: float = None - HOMO_filling: float = None - LUMO_filling: float = None - is_metal: bool = None - - broadening_type: str = None - broadening: float = None - kgrid: list = None - truncation_type: str = None - truncation_radius: float = None - pwcut: float = None - - pp_type: str = None - total_electrons: float = None - semicore_electrons: int = None - valence_electrons: float = None - total_electrons_uncharged: int = None - semicore_electrons_uncharged: int = None - valence_electrons_uncharged: int = None - Nbands: int = None - - atom_elements: list = None - atom_elements_int: list = None - atom_types: list = None - spintype: str = None - Nspin: int = None - Nat: int = None - atom_coords_initial: list[list[float]] = None - atom_coords_final: list[list[float]] = None - atom_coords: list[list[float]] = None - - has_solvation: bool = False - fluid: str = None - - #@ Cooper added @# - Ecomponents: dict = field(default_factory=dict) - is_gc: bool = False # is it a grand canonical calculation - trajectory_positions: list[list[list[float]]] = None - trajectory_lattice: list[list[list[float]]] = None - trajectory_forces: list[list[list[float]]] = None - trajectory_ecomponents: list[dict] = None - is_converged: bool = None #TODO implement this - - # def _get_start_lines(self, text:str, start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: - # ''' - # Get the line numbers corresponding to the beginning of seperate JDFTx calculations - # (in case of multiple calculations appending the same out file) - - # Args: - # text: output of read_file for out file - # ''' - # start_lines = [] - # for i, line in enumerate(text): - # if start_key in line: - # start_lines.append(i) - # if add_end: - # start_lines.append(i) - # return start_lines - - def _get_prefix(text: list[str]) -> str: - ''' - Get output prefix from the out file - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - prefix: str - prefix of dump files for JDFTx calculation - ''' - prefix = None - line = find_key('dump-name', text) - dumpname = text[line].split()[1] - if "." in dumpname: - prefix = dumpname.split('.')[0] - return prefix - - def _get_spinvars(text: list[str]) -> tuple[str, int]: - ''' - Set spintype and Nspin from out file text for instance - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_key('spintype ', text) - spintype = text[line].split()[1] - if spintype == 'no-spin': - spintype = None - Nspin = 1 - elif spintype == 'z-spin': - Nspin = 2 - else: - raise NotImplementedError('have not considered this spin yet') - return spintype, Nspin - - def _get_broadeningvars(text:list[str]) -> tuple[str, float]: - ''' - Get broadening type and value from out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_key('elec-smearing ', text) - if not line is None: - broadening_type = text[line].split()[1] - broadening = float(text[line].split()[2]) * Ha_to_eV - else: - broadening_type = None - broadening = 0 - return broadening_type, broadening - - def _get_truncationvars(text:list[str]) -> tuple[str, float]: - ''' - Get truncation type and value from out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', - 'Spherical': 'spherical', 'Isolated': 'box'} - line = find_key('coulomb-interaction', text) - truncation_type = None - truncation_radius = None - if not line is None: - truncation_type = text[line].split()[1] - truncation_type = maptypes[truncation_type] - direc = None - if len(text[line].split()) == 3: - direc = text[line].split()[2] - if truncation_type == 'slab' and direc != '001': - raise ValueError('BGW slab Coulomb truncation must be along z!') - if truncation_type == 'wire' and direc != '001': - raise ValueError('BGW wire Coulomb truncation must be periodic in z!') - if truncation_type == 'error': - raise ValueError('Problem with this truncation!') - if truncation_type == 'spherical': - line = find_key('Initialized spherical truncation of radius', text) - truncation_radius = float(text[line].split()[5]) / ang_to_bohr - return truncation_type, truncation_radius - - def _get_elec_cutoff(text:list[str]) -> float: - ''' - Get the electron cutoff from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_key('elec-cutoff ', text) - pwcut = float(text[line].split()[1]) * Ha_to_eV - return pwcut - - def _get_fftgrid(text:list[str]) -> list[int]: - ''' - Get the FFT grid from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_key('Chosen fftbox size', text) - fftgrid = [int(x) for x in text[line].split()[6:9]] - return fftgrid - - def _get_kgrid(text:list[str]) -> list[int]: - ''' - Get the kpoint grid from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_key('kpoint-folding ', text) - kgrid = [int(x) for x in text[line].split()[1:4]] - return kgrid - - def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]: - ''' - Get the eigenvalue statistics from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - prefix: str - prefix for the eigStats section in the out file - - Returns - ------- - varsdict: dict[str, float] - dictionary of eigenvalue statistics - ''' - varsdict = {} - _prefix = "" - if not prefix is None: - _prefix = f"{prefix}." - line = find_key(f'Dumping \'{_prefix}eigStats\' ...', text) - if line is None: - raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') - varsdict["Emin"] = float(text[line+1].split()[1]) * Ha_to_eV - varsdict["HOMO"] = float(text[line+2].split()[1]) * Ha_to_eV - varsdict["EFermi"] = float(text[line+3].split()[2]) * Ha_to_eV - varsdict["LUMO"] = float(text[line+4].split()[1]) * Ha_to_eV - varsdict["Emax"] = float(text[line+5].split()[1]) * Ha_to_eV - varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV - return varsdict - - def _set_eigvars(self, text:list[str]) -> None: - ''' - Set the eigenvalue statistics variables - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - eigstats = self._get_eigstats_varsdict(text, self.prefix) - self.Emin = eigstats["Emin"] - self.HOMO = eigstats["HOMO"] - self.EFermi = eigstats["EFermi"] - self.LUMO = eigstats["LUMO"] - self.Emax = eigstats["Emax"] - self.Egap = eigstats["Egap"] - - - def _get_pp_type(self, text:list[str]) -> str: - ''' - Get the pseudopotential type used in calculation - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ---------- - pptype: str - Pseudopotential library used - ''' - skey = "Reading pseudopotential file" - line = find_key(skey, text) - ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'") - pptype = None - readable = ["GBRV", "SG15"] - for _pptype in readable: - if _pptype in ppfile_example: - if not pptype is None: - if ppfile_example.index(pptype) < ppfile_example.index(_pptype): - pptype = _pptype - else: - pass - else: - pptype = _pptype - if pptype is None: - raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") - return pptype - - - def _set_pseudo_vars(self, text:list[str]) -> None: - ''' - Set the pseudopotential variables - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - self.pp_type = self._get_pp_type(text) - if self.pp_type == "SG15": - self._set_pseudo_vars_SG15(text) - elif self.pp_type == "GBRV": - self._set_pseudo_vars_GBRV(text) - - def _set_pseudo_vars_SG15(self, text:list[str]) -> None: - ''' - Set the pseudopotential variables for SG15 pseudopotentials - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - startline = find_key('---------- Setting up pseudopotentials ----------', text) - endline = find_first_range_key('Initialized ', text, startline = startline)[0] - lines = find_all_key('valence electrons', text) - lines = [x for x in lines if x < endline and x > startline] - atom_total_elec = [int(float(text[x].split()[0])) for x in lines] - total_elec_dict = dict(zip(self.atom_types, atom_total_elec)) - element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements]) - element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements]) - element_semicore_electrons = element_total_electrons - element_valence_electrons - self.total_electrons_uncharged = np.sum(element_total_electrons) - self.valence_electrons_uncharged = np.sum(element_valence_electrons) - self.semicore_electrons_uncharged = np.sum(element_semicore_electrons) - self.semicore_electrons = self.semicore_electrons_uncharged - self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged - - - def _set_pseudo_vars_GBRV(self, text:list[str]) -> None: - ''' TODO: implement this method - ''' - self.total_electrons_uncharged = None - self.valence_electrons_uncharged = None - self.semicore_electrons_uncharged = None - self.semicore_electrons = None - self.valence_electrons = None - - - def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: - ''' - Collect the lines of settings from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - start_key: str - key to start collecting settings lines - - Returns - ------- - lines: list[int] - list of line numbers where settings occur - ''' - started = False - lines = [] - for i, line in enumerate(text): - if started: - if line.strip().split()[-1].strip() == "\\": - lines.append(i) - else: - started = False - elif start_key in line: - started = True - #lines.append(i) # we DONT want to do this - elif len(lines): - break - return lines - - def _create_settings_dict(self, text:list[str], start_key:str) -> dict: - ''' - Create a dictionary of settings from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - start_key: str - key to start collecting settings lines - - Returns - ------- - settings_dict: dict - dictionary of settings - ''' - lines = self._collect_settings_lines(text, start_key) - settings_dict = {} - for line in lines: - line_text_list = text[line].strip().split() - key = line_text_list[0] - value = line_text_list[1] - settings_dict[key] = value - return settings_dict - - def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings: - ''' - Get the settings object from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - settings_class: JMinSettings - settings class to create object from - - Returns - ------- - settings_obj: JMinSettings - settings object - ''' - settings_dict = self._create_settings_dict(text, settings_class.start_key) - if len(settings_dict): - settings_obj = settings_class(**settings_dict) - else: - settings_obj = None - return settings_obj - - - def _set_min_settings(self, text:list[str]) -> None: - ''' - Set the settings objects from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) - self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) - self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) - self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) - - def _set_geomopt_vars(self, text:list[str]) -> None: - ''' - Set vars geom_opt and geom_opt_type for initializing self.jstrucs - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - if self.jsettings_ionic is None or self.jsettings_lattice is None: - self._set_min_settings(text) - # - if self.jsettings_ionic is None or self.jsettings_lattice is None: - raise ValueError("Unknown issue in setting settings objects") - else: - if self.jsettings_lattice.nIterations > 0: - self.geom_opt = True - self.geom_opt_type = "lattice" - elif self.jsettings_ionic.nIterations > 0: - self.geom_opt = True - self.geom_opt_type = "ionic" - else: - self.geom_opt = False - self.geom_opt_type = "single point" - - - def _set_jstrucs(self, text:list[str]) -> None: - ''' - Set the JStructures object from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) - - - def _set_orb_fillings(self) -> None: - ''' - Calculate and set HOMO and LUMO fillings - ''' - if self.broadening_type is not None: - self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi) - self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi) - else: - self.HOMO_filling = (2 / self.Nspin) - self.LUMO_filling = 0 - - - def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings? - ''' - Set the fluid class variable - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_first_range_key('fluid ', text) - self.fluid = text[line[0]].split()[1] - if self.fluid == 'None': - self.fluid = None - - - def _set_total_electrons(self, text:str) -> None: - ''' - Set the total_Electrons class variable - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - lines = find_all_key('nElectrons', text) - if len(lines) > 1: - idx = 4 - else: - idx = 1 #nElectrons was not printed in scf iterations then - self.total_electrons = float(text[lines[-1]].split()[idx]) - - def _set_Nbands(self, text: list[str]) -> None: - ''' - Set the Nbands class variable - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - lines = self.find_all_key('elec-n-bands', text) - line = lines[0] - nbands = int(text[line].strip().split()[-1].strip()) - self.Nbands = nbands - - def _set_atom_vars(self, text: list[str]) -> None: - ''' - Set the atom variables - - Parameters - ---------- - text: list[str] - output of read_file for out file''' - startline = find_key('Input parsed successfully', text) - endline = find_key('---------- Initializing the Grid ----------', text) - lines = find_first_range_key('ion ', text, startline = startline, endline = endline) - atom_elements = [text[x].split()[1] for x in lines] - self.Nat = len(atom_elements) - atom_coords = [text[x].split()[2:5] for x in lines] - self.atom_coords_initial = np.array(atom_coords, dtype = float) - atom_types = [] - for x in atom_elements: - if not x in atom_types: - atom_types.append(x) - self.atom_elements = atom_elements - mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) - self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements] - self.atom_types = atom_types - line = find_key('# Ionic positions in', text) + 1 - coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float) - self.atom_coords_final = coords - self.atom_coords = self.atom_coords_final.copy() - - def _set_lattice_vars(self, text: list[str]) -> None: - ''' - Set the lattice variables - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - lines = find_all_key('R =', text) - line = lines[0] - lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - self.lattice_initial = lattice_initial.copy() - templines = find_all_key('LatticeMinimize', text) - if len(templines) > 0: - line = templines[-1] - lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - self.lattice_final = lattice_final.copy() - self.lattice = lattice_final.copy() - else: - self.lattice = lattice_initial.copy() - self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5 - - - def _set_ecomponents(self, text: list[str]) -> None: - ''' - Set the energy components dictionary - - Parameters - ---------- - text: list[str] - output of read_file for out file - ''' - line = find_key("# Energy components:", text) - self.Ecomponents = self._read_ecomponents(line, text) - - - - - - + Parameters + ---------- + filename: Path or str + name of file to read + out_slice_idx: int + index of slice to read from file + Returns + ------- + texts: list[list[str]] + list of out file slices (individual calls of JDFTx) + ''' + with open(file_name, 'r') as f: + _text = f.readlines() + start_lines = get_start_lines(_text, add_end=True) + texts = [] + for i in range(len(start_lines)-1): + text = _text[start_lines[i]:start_lines[i+1]] + texts.append(text) + return texts - - +@dataclass +class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): + ''' + A class to read and process a JDFTx out file + ''' @classmethod - def from_file(cls, file_name: str): - ''' - Read file into class object - - Args: - file_name: file to read - ''' + def from_file(cls, file_path: str): + texts = read_outfile_slices(file_path) instance = cls() - - #text = read_file(file_name) - text = read_outfile(file_name) - instance._set_min_settings(text) - instance._set_geomopt_vars(text) - instance.prefix = cls._get_prefix(text) - spintype, Nspin = cls._get_spinvars(text) - instance.spintype = spintype - instance.Nspin = Nspin - broadening_type, broadening = cls._get_broadeningvars(text) - instance.broadening_type = broadening_type - instance.broadening = broadening - instance.kgrid = cls._get_kgrid(text) - truncation_type, truncation_radius = cls._get_truncationvars(text) - instance.truncation_type = truncation_type - instance.truncation_radius = truncation_radius - instance.pwcut = cls._get_elec_cutoff(text) - instance.fftgrid = cls._get_fftgrid(text) - - # Are these needed for DFT calcs? - # Ben: idk - # line = find_key('kpoint-reduce-inversion', text) - # if line == len(text): - # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - # if text[line].split()[1] != 'no': - # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - - instance._set_eigvars(text) - instance._set_orb_fillings() - instance.is_metal = instance._determine_is_metal() - instance._set_fluid(text) - instance._set_total_electrons(text) - instance._set_Nbands() - instance._set_atom_vars(text) - instance._set_pseudo_vars(text) - instance._set_lattice_vars(text) - instance.has_solvation = instance.check_solvation() - - instance._set_jstrucs(text) - - #@ Cooper added @# - instance.is_gc = key_exists('target-mu', text) - instance._set_ecomponents(text) - # instance._build_trajectory(templines) - - return instance - - @property - def structure(self): - latt = self.lattice - coords = self.atom_coords_final - elements = self.atom_elements - structure = Structure( - lattice=latt, - species=elements, - coords=coords - ) - return structure - - - - def calculate_filling(broadening_type, broadening, eig, EFermi): - #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently - # remove if use this for other code outfile reading - x = (eig - EFermi) / (2.0 * broadening) - if broadening_type == 'Fermi': - filling = 0.5 * (1 - np.tanh(x)) - elif broadening_type == 'Gauss': - filling = 0.5 * (1 - math.erf(x)) - elif broadening_type == 'MP1': - filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) - elif broadening_type == 'Cold': - filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5 - else: - raise NotImplementedError('Have not added other broadening types') - - return filling - - - def _determine_is_metal(self) -> bool: - ''' - Determine if the system is a metal based on the fillings of HOMO and LUMO - - Returns - -------- - is_metal: bool - True if system is metallic - ''' - TOL_PARTIAL = 0.01 - is_metal = True - if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: - is_metal = False - return is_metal - - def check_solvation(self) -> bool: - ''' - Check if calculation used implicit solvation - - Returns - -------- - has_solvation: bool - True if calculation used implicit solvation - ''' - has_solvation = self.fluid is not None - return has_solvation - - def write(): - #don't need a write method since will never do that - return NotImplementedError('There is no need to write a JDFTx out file') - - def _build_trajectory(self, text): - ''' - Builds the trajectory lists and sets the instance attributes. - - ''' - # Needs to handle LatticeMinimize and IonicMinimize steps in one run - # can do this by checking if lattice vectors block is present and if - # so adding it to the lists. If it isn't present, copy the last - # lattice from the list. - # initialize lattice list with starting lattice and remove it - # from the list after iterating through all the optimization steps - trajectory_positions = [] - trajectory_lattice = [self.lattice_initial] - trajectory_forces = [] - trajectory_ecomponents = [] - - ion_lines = find_first_range_key('# Ionic positions in', text) - force_lines = find_first_range_key('# Forces in', text) - ecomp_lines = find_first_range_key('# Energy components:', text) - print(ion_lines, force_lines, ecomp_lines) - for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): - coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) - forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) - ecomp = self._read_ecomponents(ecomp_line, text) - lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) - if len(lattice_lines) == 0: # if no lattice lines found, append last lattice - trajectory_lattice.append(trajectory_lattice[-1]) - else: - line = lattice_lines[0] - trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) - trajectory_positions.append(coords) - trajectory_forces.append(forces) - trajectory_ecomponents.append(ecomp) - trajectory_lattice = trajectory_lattice[1:] # remove starting lattice - - self.trajectory_positions = trajectory_positions - self.trajectory_lattice = trajectory_lattice - self.trajectory_forces = trajectory_forces - self.trajectory_ecomponents = trajectory_ecomponents - - - @property - def trajectory(self): - ''' - Returns a pymatgen trajectory object - ''' - # structures = [] - # for coords, lattice - # traj = Trajectory.from_structures - - def _read_ecomponents(self, line:int, text:str) -> dict: - ''' - Read the energy components from the out file text - - Parameters - ---------- - line: int - line number where energy components are found - text: list[str] - output of read_file for out file - - Returns - ------- - Ecomponents: dict - dictionary of energy components - ''' - Ecomponents = {} - if self.is_gc == True: - final_E_type = "G" + for text in texts: + instance.append(JDFTXOutfileSlice.from_out_slice(text)) + pass + + def __getattr__(self, name): + if self: + return getattr(self[-1], name) + raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + + def __setattr__(self, name, value): + if name in self.__annotations__: + super().__setattr__(name, value) + elif self: + setattr(self[-1], name, value) else: - final_E_type = "F" - for tmp_line in text[line+1:]: - chars = tmp_line.strip().split() - if tmp_line.startswith("--"): - continue - E_type = chars[0] - Energy = float(chars[-1]) * Ha_to_eV - Ecomponents.update({E_type:Energy}) - if E_type == final_E_type: - return Ecomponents - - @property - def electronic_output(self) -> dict: - ''' - Return a dictionary with all relevant electronic information. - Returns values corresponding to these keys in _electronic_output - field. - ''' - dct = {} - for field in self.__dataclass_fields__: - if field in self._electronic_output: - value = getattr(self, field) - dct[field] = value - return dct - - def to_dict(self) -> dict: - # convert dataclass to dictionary representation - dct = {} - for field in self.__dataclass_fields__: - value = getattr(self, field) - dct[field] = value - return dct + raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py new file mode 100644 index 0000000000..b5cb4f93f7 --- /dev/null +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -0,0 +1,1016 @@ +import os +from functools import wraps +import math +from ase import Atom, Atoms +from jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice +import numpy as np +from dataclasses import dataclass, field +import scipy.constants as const +from atomate2.jdftx.io.data import atom_valence_electrons +from jdftx.io.JStructures import JStructures +from pymatgen.core import Structure +from pymatgen.core.trajectory import Trajectory +from typing import List, Optional +from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang + + +#Ha_to_eV = 2.0 * const.value('Rydberg constant times hc in eV') +# ang_to_bohr = 1 / (const.value('Bohr radius') * 10**10) + +class ClassPrintFormatter(): + def __str__(self) -> str: + '''generic means of printing class to command line in readable format''' + return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) + +# def check_file_exists(func): +# '''Check if file exists (and continue normally) or raise an exception if it does not''' +# @wraps(func) +# def wrapper(filename): +# if not os.path.isfile(filename): +# raise OSError('\'' + filename + '\' file doesn\'t exist!') +# return func(filename) +# return wrapper + +# @check_file_exists +# def read_file(file_name: str) -> list[str]: +# ''' +# Read file into a list of str + +# Parameters +# ---------- +# filename: Path or str +# name of file to read + +# Returns +# ------- +# text: list[str] +# list of strings from file +# ''' +# with open(file_name, 'r') as f: +# text = f.readlines() +# return text + + +# @check_file_exists +# def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: +# ''' +# Read slice of out file into a list of str + +# Parameters +# ---------- +# filename: Path or str +# name of file to read +# out_slice_idx: int +# index of slice to read from file + +# Returns +# ------- +# text: list[str] +# list of strings from file +# ''' +# with open(file_name, 'r') as f: +# _text = f.readlines() +# start_lines = get_start_lines(text, add_end=True) +# text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] +# return text + +def get_start_lines(text: list[str], start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: + ''' + Get the line numbers corresponding to the beginning of seperate JDFTx calculations + (in case of multiple calculations appending the same out file) + + Args: + text: output of read_file for out file + ''' + start_lines = [] + for i, line in enumerate(text): + if start_key in line: + start_lines.append(i) + if add_end: + start_lines.append(i) + return start_lines + + +def find_key(key_input, tempfile): + ''' + Finds last instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + ''' + key_input = str(key_input) + line = None + for i in range(0,len(tempfile)): + if key_input in tempfile[i]: + line = i + return line + + +def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]: + ''' + Find all lines that exactly begin with key_input in a range of lines + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + startline: int + line to start searching from + endline: int + line to stop searching at + skip_pound: bool + whether to skip lines that begin with a pound sign + + Returns + ------- + L: list[int] + list of line numbers where key_input occurs + + ''' + key_input = str(key_input) + startlen = len(key_input) + L = [] + + if endline == -1: + endline = len(tempfile) + for i in range(startline,endline): + line = tempfile[i] + if skip_pound == True: + for j in range(10): #repeat to make sure no really weird formatting + line = line.lstrip() + line = line.lstrip('#') + line = line[0:startlen] + if line == key_input: + L.append(i) + if not L: + L = [len(tempfile)] + return L + +def key_exists(key_input, tempfile): + line = find_key(key_input, tempfile) + if line == None: + return False + else: + return True + +def find_all_key(key_input, tempfile, startline = 0): + # Ben: I don't think this is deprecated by find_first_range_key, since this function + # doesn't require the key to be at the beginning of the line + #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key + #finds all lines where key occurs in in lines + L = [] #default + key_input = str(key_input) + for i in range(startline,len(tempfile)): + if key_input in tempfile[i]: + L.append(i) + return L + +@dataclass +class JDFTXOutfileSlice(ClassPrintFormatter): + ''' + A class to read and process a JDFTx out file + + Attributes: + see JDFTx documentation for tag info and typing + ''' + + prefix: str = None + + jstrucs: JStructures = None + jsettings_fluid: JMinSettingsFluid = None + jsettings_electronic: JMinSettingsElectronic = None + jsettings_lattice: JMinSettingsLattice = None + jsettings_ionic: JMinSettingsIonic = None + + lattice_initial: list[list[float]] = None + lattice_final: list[list[float]] = None + lattice: list[list[float]] = None + a: float = None + b: float = None + c: float = None + + fftgrid: list[int] = None + geom_opt: bool = None + geom_opt_type: str = None + + # grouping fields related to electronic parameters. + # Used by the get_electronic_output() method + _electronic_output = [ + "EFermi", "Egap", "Emin", "Emax", "HOMO", + "LUMO", "HOMO_filling", "LUMO_filling", "is_metal" + ] + EFermi: float = None + Egap: float = None + Emin: float = None + Emax: float = None + HOMO: float = None + LUMO: float = None + HOMO_filling: float = None + LUMO_filling: float = None + is_metal: bool = None + + broadening_type: str = None + broadening: float = None + kgrid: list = None + truncation_type: str = None + truncation_radius: float = None + pwcut: float = None + + pp_type: str = None + total_electrons: float = None + semicore_electrons: int = None + valence_electrons: float = None + total_electrons_uncharged: int = None + semicore_electrons_uncharged: int = None + valence_electrons_uncharged: int = None + Nbands: int = None + + atom_elements: list = None + atom_elements_int: list = None + atom_types: list = None + spintype: str = None + Nspin: int = None + Nat: int = None + atom_coords_initial: list[list[float]] = None + atom_coords_final: list[list[float]] = None + atom_coords: list[list[float]] = None + + has_solvation: bool = False + fluid: str = None + + #@ Cooper added @# + Ecomponents: dict = field(default_factory=dict) + is_gc: bool = False # is it a grand canonical calculation + trajectory_positions: list[list[list[float]]] = None + trajectory_lattice: list[list[list[float]]] = None + trajectory_forces: list[list[list[float]]] = None + trajectory_ecomponents: list[dict] = None + is_converged: bool = None #TODO implement this + + # def _get_start_lines(self, text:str, start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: + # ''' + # Get the line numbers corresponding to the beginning of seperate JDFTx calculations + # (in case of multiple calculations appending the same out file) + + # Args: + # text: output of read_file for out file + # ''' + # start_lines = [] + # for i, line in enumerate(text): + # if start_key in line: + # start_lines.append(i) + # if add_end: + # start_lines.append(i) + # return start_lines + + def _get_prefix(text: list[str]) -> str: + ''' + Get output prefix from the out file + + Parameters + ---------- + text: list[str] + output of read_file for out file + + Returns + ------- + prefix: str + prefix of dump files for JDFTx calculation + ''' + prefix = None + line = find_key('dump-name', text) + dumpname = text[line].split()[1] + if "." in dumpname: + prefix = dumpname.split('.')[0] + return prefix + + def _get_spinvars(text: list[str]) -> tuple[str, int]: + ''' + Set spintype and Nspin from out file text for instance + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key('spintype ', text) + spintype = text[line].split()[1] + if spintype == 'no-spin': + spintype = None + Nspin = 1 + elif spintype == 'z-spin': + Nspin = 2 + else: + raise NotImplementedError('have not considered this spin yet') + return spintype, Nspin + + def _get_broadeningvars(text:list[str]) -> tuple[str, float]: + ''' + Get broadening type and value from out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key('elec-smearing ', text) + if not line is None: + broadening_type = text[line].split()[1] + broadening = float(text[line].split()[2]) * Ha_to_eV + else: + broadening_type = None + broadening = 0 + return broadening_type, broadening + + def _get_truncationvars(text:list[str]) -> tuple[str, float]: + ''' + Get truncation type and value from out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', + 'Spherical': 'spherical', 'Isolated': 'box'} + line = find_key('coulomb-interaction', text) + truncation_type = None + truncation_radius = None + if not line is None: + truncation_type = text[line].split()[1] + truncation_type = maptypes[truncation_type] + direc = None + if len(text[line].split()) == 3: + direc = text[line].split()[2] + if truncation_type == 'slab' and direc != '001': + raise ValueError('BGW slab Coulomb truncation must be along z!') + if truncation_type == 'wire' and direc != '001': + raise ValueError('BGW wire Coulomb truncation must be periodic in z!') + if truncation_type == 'error': + raise ValueError('Problem with this truncation!') + if truncation_type == 'spherical': + line = find_key('Initialized spherical truncation of radius', text) + truncation_radius = float(text[line].split()[5]) / ang_to_bohr + return truncation_type, truncation_radius + + def _get_elec_cutoff(text:list[str]) -> float: + ''' + Get the electron cutoff from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key('elec-cutoff ', text) + pwcut = float(text[line].split()[1]) * Ha_to_eV + return pwcut + + def _get_fftgrid(text:list[str]) -> list[int]: + ''' + Get the FFT grid from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key('Chosen fftbox size', text) + fftgrid = [int(x) for x in text[line].split()[6:9]] + return fftgrid + + def _get_kgrid(text:list[str]) -> list[int]: + ''' + Get the kpoint grid from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key('kpoint-folding ', text) + kgrid = [int(x) for x in text[line].split()[1:4]] + return kgrid + + def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]: + ''' + Get the eigenvalue statistics from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + prefix: str + prefix for the eigStats section in the out file + + Returns + ------- + varsdict: dict[str, float] + dictionary of eigenvalue statistics + ''' + varsdict = {} + _prefix = "" + if not prefix is None: + _prefix = f"{prefix}." + line = find_key(f'Dumping \'{_prefix}eigStats\' ...', text) + if line is None: + raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') + varsdict["Emin"] = float(text[line+1].split()[1]) * Ha_to_eV + varsdict["HOMO"] = float(text[line+2].split()[1]) * Ha_to_eV + varsdict["EFermi"] = float(text[line+3].split()[2]) * Ha_to_eV + varsdict["LUMO"] = float(text[line+4].split()[1]) * Ha_to_eV + varsdict["Emax"] = float(text[line+5].split()[1]) * Ha_to_eV + varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV + return varsdict + + def _set_eigvars(self, text:list[str]) -> None: + ''' + Set the eigenvalue statistics variables + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + eigstats = self._get_eigstats_varsdict(text, self.prefix) + self.Emin = eigstats["Emin"] + self.HOMO = eigstats["HOMO"] + self.EFermi = eigstats["EFermi"] + self.LUMO = eigstats["LUMO"] + self.Emax = eigstats["Emax"] + self.Egap = eigstats["Egap"] + + + def _get_pp_type(self, text:list[str]) -> str: + ''' + Get the pseudopotential type used in calculation + + Parameters + ---------- + text: list[str] + output of read_file for out file + + Returns + ---------- + pptype: str + Pseudopotential library used + ''' + skey = "Reading pseudopotential file" + line = find_key(skey, text) + ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'") + pptype = None + readable = ["GBRV", "SG15"] + for _pptype in readable: + if _pptype in ppfile_example: + if not pptype is None: + if ppfile_example.index(pptype) < ppfile_example.index(_pptype): + pptype = _pptype + else: + pass + else: + pptype = _pptype + if pptype is None: + raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") + return pptype + + + def _set_pseudo_vars(self, text:list[str]) -> None: + ''' + Set the pseudopotential variables + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + self.pp_type = self._get_pp_type(text) + if self.pp_type == "SG15": + self._set_pseudo_vars_SG15(text) + elif self.pp_type == "GBRV": + self._set_pseudo_vars_GBRV(text) + + def _set_pseudo_vars_SG15(self, text:list[str]) -> None: + ''' + Set the pseudopotential variables for SG15 pseudopotentials + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + startline = find_key('---------- Setting up pseudopotentials ----------', text) + endline = find_first_range_key('Initialized ', text, startline = startline)[0] + lines = find_all_key('valence electrons', text) + lines = [x for x in lines if x < endline and x > startline] + atom_total_elec = [int(float(text[x].split()[0])) for x in lines] + total_elec_dict = dict(zip(self.atom_types, atom_total_elec)) + element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements]) + element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements]) + element_semicore_electrons = element_total_electrons - element_valence_electrons + self.total_electrons_uncharged = np.sum(element_total_electrons) + self.valence_electrons_uncharged = np.sum(element_valence_electrons) + self.semicore_electrons_uncharged = np.sum(element_semicore_electrons) + self.semicore_electrons = self.semicore_electrons_uncharged + self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged + + + def _set_pseudo_vars_GBRV(self, text:list[str]) -> None: + ''' TODO: implement this method + ''' + self.total_electrons_uncharged = None + self.valence_electrons_uncharged = None + self.semicore_electrons_uncharged = None + self.semicore_electrons = None + self.valence_electrons = None + + + def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: + ''' + Collect the lines of settings from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + start_key: str + key to start collecting settings lines + + Returns + ------- + lines: list[int] + list of line numbers where settings occur + ''' + started = False + lines = [] + for i, line in enumerate(text): + if started: + if line.strip().split()[-1].strip() == "\\": + lines.append(i) + else: + started = False + elif start_key in line: + started = True + #lines.append(i) # we DONT want to do this + elif len(lines): + break + return lines + + def _create_settings_dict(self, text:list[str], start_key:str) -> dict: + ''' + Create a dictionary of settings from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + start_key: str + key to start collecting settings lines + + Returns + ------- + settings_dict: dict + dictionary of settings + ''' + lines = self._collect_settings_lines(text, start_key) + settings_dict = {} + for line in lines: + line_text_list = text[line].strip().split() + key = line_text_list[0] + value = line_text_list[1] + settings_dict[key] = value + return settings_dict + + def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings: + ''' + Get the settings object from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + settings_class: JMinSettings + settings class to create object from + + Returns + ------- + settings_obj: JMinSettings + settings object + ''' + settings_dict = self._create_settings_dict(text, settings_class.start_key) + if len(settings_dict): + settings_obj = settings_class(**settings_dict) + else: + settings_obj = None + return settings_obj + + + def _set_min_settings(self, text:list[str]) -> None: + ''' + Set the settings objects from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) + self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) + self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) + self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) + + def _set_geomopt_vars(self, text:list[str]) -> None: + ''' + Set vars geom_opt and geom_opt_type for initializing self.jstrucs + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + if self.jsettings_ionic is None or self.jsettings_lattice is None: + self._set_min_settings(text) + # + if self.jsettings_ionic is None or self.jsettings_lattice is None: + raise ValueError("Unknown issue in setting settings objects") + else: + if self.jsettings_lattice.nIterations > 0: + self.geom_opt = True + self.geom_opt_type = "lattice" + elif self.jsettings_ionic.nIterations > 0: + self.geom_opt = True + self.geom_opt_type = "ionic" + else: + self.geom_opt = False + self.geom_opt_type = "single point" + + + def _set_jstrucs(self, text:list[str]) -> None: + ''' + Set the JStructures object from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) + + + def _set_orb_fillings(self) -> None: + ''' + Calculate and set HOMO and LUMO fillings + ''' + if self.broadening_type is not None: + self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi) + self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi) + else: + self.HOMO_filling = (2 / self.Nspin) + self.LUMO_filling = 0 + + + def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings? + ''' + Set the fluid class variable + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_first_range_key('fluid ', text) + self.fluid = text[line[0]].split()[1] + if self.fluid == 'None': + self.fluid = None + + + def _set_total_electrons(self, text:str) -> None: + ''' + Set the total_Electrons class variable + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + lines = find_all_key('nElectrons', text) + if len(lines) > 1: + idx = 4 + else: + idx = 1 #nElectrons was not printed in scf iterations then + self.total_electrons = float(text[lines[-1]].split()[idx]) + + def _set_Nbands(self, text: list[str]) -> None: + ''' + Set the Nbands class variable + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + lines = self.find_all_key('elec-n-bands', text) + line = lines[0] + nbands = int(text[line].strip().split()[-1].strip()) + self.Nbands = nbands + + def _set_atom_vars(self, text: list[str]) -> None: + ''' + Set the atom variables + + Parameters + ---------- + text: list[str] + output of read_file for out file''' + startline = find_key('Input parsed successfully', text) + endline = find_key('---------- Initializing the Grid ----------', text) + lines = find_first_range_key('ion ', text, startline = startline, endline = endline) + atom_elements = [text[x].split()[1] for x in lines] + self.Nat = len(atom_elements) + atom_coords = [text[x].split()[2:5] for x in lines] + self.atom_coords_initial = np.array(atom_coords, dtype = float) + atom_types = [] + for x in atom_elements: + if not x in atom_types: + atom_types.append(x) + self.atom_elements = atom_elements + mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) + self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements] + self.atom_types = atom_types + line = find_key('# Ionic positions in', text) + 1 + coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float) + self.atom_coords_final = coords + self.atom_coords = self.atom_coords_final.copy() + + def _set_lattice_vars(self, text: list[str]) -> None: + ''' + Set the lattice variables + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + lines = find_all_key('R =', text) + line = lines[0] + lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr + self.lattice_initial = lattice_initial.copy() + templines = find_all_key('LatticeMinimize', text) + if len(templines) > 0: + line = templines[-1] + lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr + self.lattice_final = lattice_final.copy() + self.lattice = lattice_final.copy() + else: + self.lattice = lattice_initial.copy() + self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5 + + + def _set_ecomponents(self, text: list[str]) -> None: + ''' + Set the energy components dictionary + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key("# Energy components:", text) + self.Ecomponents = self._read_ecomponents(line, text) + + + + + + + + + + + + @classmethod + def from_out_slice(cls, text: list[str]): + ''' + Read slice of out file into a JDFTXOutfileSlice instance + + Parameters: + ---------- + text: list[str] + file to read + ''' + instance = cls() + + instance._set_min_settings(text) + instance._set_geomopt_vars(text) + instance.prefix = cls._get_prefix(text) + spintype, Nspin = cls._get_spinvars(text) + instance.spintype = spintype + instance.Nspin = Nspin + broadening_type, broadening = cls._get_broadeningvars(text) + instance.broadening_type = broadening_type + instance.broadening = broadening + instance.kgrid = cls._get_kgrid(text) + truncation_type, truncation_radius = cls._get_truncationvars(text) + instance.truncation_type = truncation_type + instance.truncation_radius = truncation_radius + instance.pwcut = cls._get_elec_cutoff(text) + instance.fftgrid = cls._get_fftgrid(text) + + # Are these needed for DFT calcs? + # Ben: idk + # line = find_key('kpoint-reduce-inversion', text) + # if line == len(text): + # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') + # if text[line].split()[1] != 'no': + # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') + + instance._set_eigvars(text) + instance._set_orb_fillings() + instance.is_metal = instance._determine_is_metal() + instance._set_fluid(text) + instance._set_total_electrons(text) + instance._set_Nbands() + instance._set_atom_vars(text) + instance._set_pseudo_vars(text) + instance._set_lattice_vars(text) + instance.has_solvation = instance.check_solvation() + + instance._set_jstrucs(text) + + #@ Cooper added @# + instance.is_gc = key_exists('target-mu', text) + instance._set_ecomponents(text) + # instance._build_trajectory(templines) + + return instance + + @property + def structure(self): + latt = self.lattice + coords = self.atom_coords_final + elements = self.atom_elements + structure = Structure( + lattice=latt, + species=elements, + coords=coords + ) + return structure + + + + def calculate_filling(broadening_type, broadening, eig, EFermi): + #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently + # remove if use this for other code outfile reading + x = (eig - EFermi) / (2.0 * broadening) + if broadening_type == 'Fermi': + filling = 0.5 * (1 - np.tanh(x)) + elif broadening_type == 'Gauss': + filling = 0.5 * (1 - math.erf(x)) + elif broadening_type == 'MP1': + filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) + elif broadening_type == 'Cold': + filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5 + else: + raise NotImplementedError('Have not added other broadening types') + + return filling + + + def _determine_is_metal(self) -> bool: + ''' + Determine if the system is a metal based on the fillings of HOMO and LUMO + + Returns + -------- + is_metal: bool + True if system is metallic + ''' + TOL_PARTIAL = 0.01 + is_metal = True + if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: + is_metal = False + return is_metal + + def check_solvation(self) -> bool: + ''' + Check if calculation used implicit solvation + + Returns + -------- + has_solvation: bool + True if calculation used implicit solvation + ''' + has_solvation = self.fluid is not None + return has_solvation + + def write(): + #don't need a write method since will never do that + return NotImplementedError('There is no need to write a JDFTx out file') + + def _build_trajectory(self, text): + ''' + Builds the trajectory lists and sets the instance attributes. + + ''' + # Needs to handle LatticeMinimize and IonicMinimize steps in one run + # can do this by checking if lattice vectors block is present and if + # so adding it to the lists. If it isn't present, copy the last + # lattice from the list. + # initialize lattice list with starting lattice and remove it + # from the list after iterating through all the optimization steps + trajectory_positions = [] + trajectory_lattice = [self.lattice_initial] + trajectory_forces = [] + trajectory_ecomponents = [] + + ion_lines = find_first_range_key('# Ionic positions in', text) + force_lines = find_first_range_key('# Forces in', text) + ecomp_lines = find_first_range_key('# Energy components:', text) + print(ion_lines, force_lines, ecomp_lines) + for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): + coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) + forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) + ecomp = self._read_ecomponents(ecomp_line, text) + lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) + if len(lattice_lines) == 0: # if no lattice lines found, append last lattice + trajectory_lattice.append(trajectory_lattice[-1]) + else: + line = lattice_lines[0] + trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) + trajectory_positions.append(coords) + trajectory_forces.append(forces) + trajectory_ecomponents.append(ecomp) + trajectory_lattice = trajectory_lattice[1:] # remove starting lattice + + self.trajectory_positions = trajectory_positions + self.trajectory_lattice = trajectory_lattice + self.trajectory_forces = trajectory_forces + self.trajectory_ecomponents = trajectory_ecomponents + + + @property + def trajectory(self): + ''' + Returns a pymatgen trajectory object + ''' + # structures = [] + # for coords, lattice + # traj = Trajectory.from_structures + + def _read_ecomponents(self, line:int, text:str) -> dict: + ''' + Read the energy components from the out file text + + Parameters + ---------- + line: int + line number where energy components are found + text: list[str] + output of read_file for out file + + Returns + ------- + Ecomponents: dict + dictionary of energy components + ''' + Ecomponents = {} + if self.is_gc == True: + final_E_type = "G" + else: + final_E_type = "F" + for tmp_line in text[line+1:]: + chars = tmp_line.strip().split() + if tmp_line.startswith("--"): + continue + E_type = chars[0] + Energy = float(chars[-1]) * Ha_to_eV + Ecomponents.update({E_type:Energy}) + if E_type == final_E_type: + return Ecomponents + + @property + def electronic_output(self) -> dict: + ''' + Return a dictionary with all relevant electronic information. + Returns values corresponding to these keys in _electronic_output + field. + ''' + dct = {} + for field in self.__dataclass_fields__: + if field in self._electronic_output: + value = getattr(self, field) + dct[field] = value + return dct + + def to_dict(self) -> dict: + # convert dataclass to dictionary representation + dct = {} + for field in self.__dataclass_fields__: + value = getattr(self, field) + dct[field] = value + return dct From 3b3463d5be875ca80ebf75f08d574f81f165ce7b Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 17:40:36 -0600 Subject: [PATCH 063/203] Fixed imports to refer to full path (include atomate2) --- src/atomate2/jdftx/io/JDFTXOutfile.py | 4 ++-- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 4 ++-- src/atomate2/jdftx/io/JEiters.py | 2 +- src/atomate2/jdftx/io/JStructure.py | 2 +- src/atomate2/jdftx/io/JStructures.py | 2 +- 5 files changed, 7 insertions(+), 7 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index e333328677..d155231f70 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -2,13 +2,13 @@ from functools import wraps import math from ase import Atom, Atoms -from jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice +from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice import numpy as np from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons -from jdftx.io.JStructures import JStructures +from atomate2.jdftx.io.JStructures import JStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index b5cb4f93f7..ca72a50144 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -2,12 +2,12 @@ from functools import wraps import math from ase import Atom, Atoms -from jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice +from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice import numpy as np from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons -from jdftx.io.JStructures import JStructures +from atomate2.jdftx.io.JStructures import JStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py index 948bc81037..07d820dd15 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/JEiters.py @@ -1,4 +1,4 @@ -from jdftx.io.JEiter import JEiter +from atomate2.jdftx.io.JEiter import JEiter class JEiters(list): diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index 0bd2cf540a..a6077706d1 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -1,4 +1,4 @@ -from jdftx.io.JEiters import JEiters +from atomate2.jdftx.io.JEiters import JEiters from pymatgen.core.units import bohr_to_ang, Ha_to_eV from pymatgen.core.structure import Structure, Lattice from dataclasses import dataclass diff --git a/src/atomate2/jdftx/io/JStructures.py b/src/atomate2/jdftx/io/JStructures.py index 046e703088..48119f8be7 100644 --- a/src/atomate2/jdftx/io/JStructures.py +++ b/src/atomate2/jdftx/io/JStructures.py @@ -1,4 +1,4 @@ -from jdftx.io.JStructure import JStructure +from atomate2.jdftx.io.JStructure import JStructure from dataclasses import dataclass From 0c2e9c3ac49fbbafd31dce6c18fb2b7350b13409 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 17:58:20 -0600 Subject: [PATCH 064/203] Reorganize so that the helper class functions are at the end, and the properties are at the top --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 231 ++++++++++----------- 1 file changed, 113 insertions(+), 118 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index ca72a50144..3620de0587 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -253,21 +253,100 @@ class JDFTXOutfileSlice(ClassPrintFormatter): trajectory_ecomponents: list[dict] = None is_converged: bool = None #TODO implement this - # def _get_start_lines(self, text:str, start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: - # ''' - # Get the line numbers corresponding to the beginning of seperate JDFTx calculations - # (in case of multiple calculations appending the same out file) - - # Args: - # text: output of read_file for out file - # ''' - # start_lines = [] - # for i, line in enumerate(text): - # if start_key in line: - # start_lines.append(i) - # if add_end: - # start_lines.append(i) - # return start_lines + + @property + def trajectory(self): + ''' + Returns a pymatgen trajectory object + ''' + constant_lattice = self.jsettings_lattice.nIterations == 0 + traj = Trajectory.from_structures( + structures=self.jstrucs, + constant_lattice=constant_lattice + ) + return traj + # structures = [] + # for coords, lattice + # traj = Trajectory.from_structures + + + @property + def electronic_output(self) -> dict: + ''' + Return a dictionary with all relevant electronic information. + Returns values corresponding to these keys in _electronic_output + field. + ''' + dct = {} + for field in self.__dataclass_fields__: + if field in self._electronic_output: + value = getattr(self, field) + dct[field] = value + return dct + + + @property + def structure(self): + structure = self.jstrucs[-1] + return structure + # latt = self.lattice + # coords = self.atom_coords_final + # elements = self.atom_elements + # structure = Structure( + # lattice=latt, + # species=elements, + # coords=coords + # ) + # return structure + + + @classmethod + def from_out_slice(cls, text: list[str]): + ''' + Read slice of out file into a JDFTXOutfileSlice instance + + Parameters: + ---------- + text: list[str] + file to read + ''' + instance = cls() + + instance._set_min_settings(text) + instance._set_geomopt_vars(text) + instance.prefix = cls._get_prefix(text) + spintype, Nspin = cls._get_spinvars(text) + instance.spintype = spintype + instance.Nspin = Nspin + broadening_type, broadening = cls._get_broadeningvars(text) + instance.broadening_type = broadening_type + instance.broadening = broadening + instance.kgrid = cls._get_kgrid(text) + truncation_type, truncation_radius = cls._get_truncationvars(text) + instance.truncation_type = truncation_type + instance.truncation_radius = truncation_radius + instance.pwcut = cls._get_elec_cutoff(text) + instance.fftgrid = cls._get_fftgrid(text) + instance._set_eigvars(text) + instance._set_orb_fillings() + instance.is_metal = instance._determine_is_metal() + instance._set_fluid(text) + instance._set_total_electrons(text) + instance._set_Nbands() + instance._set_atom_vars(text) + instance._set_pseudo_vars(text) + instance._set_lattice_vars(text) + instance.has_solvation = instance.check_solvation() + + instance._set_jstrucs(text) + + #@ Cooper added @# + instance.is_gc = key_exists('target-mu', text) + instance._set_ecomponents(text) + # instance._build_trajectory(templines) + + return instance + def _get_prefix(text: list[str]) -> str: ''' @@ -359,6 +438,7 @@ def _get_truncationvars(text:list[str]) -> tuple[str, float]: truncation_radius = float(text[line].split()[5]) / ang_to_bohr return truncation_type, truncation_radius + def _get_elec_cutoff(text:list[str]) -> float: ''' Get the electron cutoff from the out file text @@ -371,6 +451,7 @@ def _get_elec_cutoff(text:list[str]) -> float: line = find_key('elec-cutoff ', text) pwcut = float(text[line].split()[1]) * Ha_to_eV return pwcut + def _get_fftgrid(text:list[str]) -> list[int]: ''' @@ -384,6 +465,7 @@ def _get_fftgrid(text:list[str]) -> list[int]: line = find_key('Chosen fftbox size', text) fftgrid = [int(x) for x in text[line].split()[6:9]] return fftgrid + def _get_kgrid(text:list[str]) -> list[int]: ''' @@ -398,6 +480,7 @@ def _get_kgrid(text:list[str]) -> list[int]: kgrid = [int(x) for x in text[line].split()[1:4]] return kgrid + def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]: ''' Get the eigenvalue statistics from the out file text @@ -429,6 +512,7 @@ def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV return varsdict + def _set_eigvars(self, text:list[str]) -> None: ''' Set the eigenvalue statistics variables @@ -495,6 +579,7 @@ def _set_pseudo_vars(self, text:list[str]) -> None: elif self.pp_type == "GBRV": self._set_pseudo_vars_GBRV(text) + def _set_pseudo_vars_SG15(self, text:list[str]) -> None: ''' Set the pseudopotential variables for SG15 pseudopotentials @@ -560,6 +645,7 @@ def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: elif len(lines): break return lines + def _create_settings_dict(self, text:list[str], start_key:str) -> dict: ''' @@ -586,6 +672,7 @@ def _create_settings_dict(self, text:list[str], start_key:str) -> dict: settings_dict[key] = value return settings_dict + def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings: ''' Get the settings object from the out file text @@ -623,6 +710,7 @@ def _set_min_settings(self, text:list[str]) -> None: self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) + def _set_geomopt_vars(self, text:list[str]) -> None: ''' @@ -704,6 +792,7 @@ def _set_total_electrons(self, text:str) -> None: else: idx = 1 #nElectrons was not printed in scf iterations then self.total_electrons = float(text[lines[-1]].split()[idx]) + def _set_Nbands(self, text: list[str]) -> None: ''' @@ -718,6 +807,7 @@ def _set_Nbands(self, text: list[str]) -> None: line = lines[0] nbands = int(text[line].strip().split()[-1].strip()) self.Nbands = nbands + def _set_atom_vars(self, text: list[str]) -> None: ''' @@ -746,6 +836,7 @@ def _set_atom_vars(self, text: list[str]) -> None: coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float) self.atom_coords_final = coords self.atom_coords = self.atom_coords_final.copy() + def _set_lattice_vars(self, text: list[str]) -> None: ''' @@ -784,85 +875,6 @@ def _set_ecomponents(self, text: list[str]) -> None: self.Ecomponents = self._read_ecomponents(line, text) - - - - - - - - - - @classmethod - def from_out_slice(cls, text: list[str]): - ''' - Read slice of out file into a JDFTXOutfileSlice instance - - Parameters: - ---------- - text: list[str] - file to read - ''' - instance = cls() - - instance._set_min_settings(text) - instance._set_geomopt_vars(text) - instance.prefix = cls._get_prefix(text) - spintype, Nspin = cls._get_spinvars(text) - instance.spintype = spintype - instance.Nspin = Nspin - broadening_type, broadening = cls._get_broadeningvars(text) - instance.broadening_type = broadening_type - instance.broadening = broadening - instance.kgrid = cls._get_kgrid(text) - truncation_type, truncation_radius = cls._get_truncationvars(text) - instance.truncation_type = truncation_type - instance.truncation_radius = truncation_radius - instance.pwcut = cls._get_elec_cutoff(text) - instance.fftgrid = cls._get_fftgrid(text) - - # Are these needed for DFT calcs? - # Ben: idk - # line = find_key('kpoint-reduce-inversion', text) - # if line == len(text): - # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - # if text[line].split()[1] != 'no': - # raise ValueError('kpoint-reduce-inversion must = no in single point DFT runs so kgrid without time-reversal symmetry is used (BGW requirement)') - - instance._set_eigvars(text) - instance._set_orb_fillings() - instance.is_metal = instance._determine_is_metal() - instance._set_fluid(text) - instance._set_total_electrons(text) - instance._set_Nbands() - instance._set_atom_vars(text) - instance._set_pseudo_vars(text) - instance._set_lattice_vars(text) - instance.has_solvation = instance.check_solvation() - - instance._set_jstrucs(text) - - #@ Cooper added @# - instance.is_gc = key_exists('target-mu', text) - instance._set_ecomponents(text) - # instance._build_trajectory(templines) - - return instance - - @property - def structure(self): - latt = self.lattice - coords = self.atom_coords_final - elements = self.atom_elements - structure = Structure( - lattice=latt, - species=elements, - coords=coords - ) - return structure - - - def calculate_filling(broadening_type, broadening, eig, EFermi): #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently # remove if use this for other code outfile reading @@ -895,6 +907,7 @@ def _determine_is_metal(self) -> bool: if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: is_metal = False return is_metal + def check_solvation(self) -> bool: ''' @@ -907,10 +920,12 @@ def check_solvation(self) -> bool: ''' has_solvation = self.fluid is not None return has_solvation + def write(): #don't need a write method since will never do that return NotImplementedError('There is no need to write a JDFTx out file') + def _build_trajectory(self, text): ''' @@ -931,7 +946,7 @@ def _build_trajectory(self, text): ion_lines = find_first_range_key('# Ionic positions in', text) force_lines = find_first_range_key('# Forces in', text) ecomp_lines = find_first_range_key('# Energy components:', text) - print(ion_lines, force_lines, ecomp_lines) + # print(ion_lines, force_lines, ecomp_lines) for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) @@ -951,16 +966,7 @@ def _build_trajectory(self, text): self.trajectory_lattice = trajectory_lattice self.trajectory_forces = trajectory_forces self.trajectory_ecomponents = trajectory_ecomponents - - - @property - def trajectory(self): - ''' - Returns a pymatgen trajectory object - ''' - # structures = [] - # for coords, lattice - # traj = Trajectory.from_structures + def _read_ecomponents(self, line:int, text:str) -> dict: ''' @@ -992,20 +998,9 @@ def _read_ecomponents(self, line:int, text:str) -> dict: Ecomponents.update({E_type:Energy}) if E_type == final_E_type: return Ecomponents + + - @property - def electronic_output(self) -> dict: - ''' - Return a dictionary with all relevant electronic information. - Returns values corresponding to these keys in _electronic_output - field. - ''' - dct = {} - for field in self.__dataclass_fields__: - if field in self._electronic_output: - value = getattr(self, field) - dct[field] = value - return dct def to_dict(self) -> dict: # convert dataclass to dictionary representation From 40658e9ba3e77de0294c39f5867c07dc19543004 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 18:02:12 -0600 Subject: [PATCH 065/203] Removing unused functions and imports --- src/atomate2/jdftx/io/JDFTXOutfile.py | 198 +++++++++++--------------- 1 file changed, 83 insertions(+), 115 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index d155231f70..b5a14bf507 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -1,18 +1,8 @@ import os from functools import wraps -import math -from ase import Atom, Atoms -from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -import numpy as np -from dataclasses import dataclass, field -import scipy.constants as const -from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.JStructures import JStructures -from pymatgen.core import Structure -from pymatgen.core.trajectory import Trajectory +from dataclasses import dataclass from typing import List, Optional -from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang #Ha_to_eV = 2.0 * const.value('Rydberg constant times hc in eV') @@ -52,29 +42,6 @@ def read_file(file_name: str) -> list[str]: return text -@check_file_exists -def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: - ''' - Read slice of out file into a list of str - - Parameters - ---------- - filename: Path or str - name of file to read - out_slice_idx: int - index of slice to read from file - - Returns - ------- - text: list[str] - list of strings from file - ''' - with open(file_name, 'r') as f: - _text = f.readlines() - start_lines = get_start_lines(text, add_end=True) - text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] - return text - def get_start_lines(text: list[str], start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: ''' Get the line numbers corresponding to the beginning of seperate JDFTx calculations @@ -92,87 +59,87 @@ def get_start_lines(text: list[str], start_key: Optional[str]="*************** J return start_lines -def find_key(key_input, tempfile): - ''' - Finds last instance of key in output file. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - ''' - key_input = str(key_input) - line = None - for i in range(0,len(tempfile)): - if key_input in tempfile[i]: - line = i - return line - - -def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]: - ''' - Find all lines that exactly begin with key_input in a range of lines - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - startline: int - line to start searching from - endline: int - line to stop searching at - skip_pound: bool - whether to skip lines that begin with a pound sign - - Returns - ------- - L: list[int] - list of line numbers where key_input occurs +# def find_key(key_input, tempfile): +# ''' +# Finds last instance of key in output file. + +# Parameters +# ---------- +# key_input: str +# key string to match +# tempfile: List[str] +# output from readlines() function in read_file method +# ''' +# key_input = str(key_input) +# line = None +# for i in range(0,len(tempfile)): +# if key_input in tempfile[i]: +# line = i +# return line + + +# def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]: +# ''' +# Find all lines that exactly begin with key_input in a range of lines + +# Parameters +# ---------- +# key_input: str +# key string to match +# tempfile: List[str] +# output from readlines() function in read_file method +# startline: int +# line to start searching from +# endline: int +# line to stop searching at +# skip_pound: bool +# whether to skip lines that begin with a pound sign + +# Returns +# ------- +# L: list[int] +# list of line numbers where key_input occurs - ''' - key_input = str(key_input) - startlen = len(key_input) - L = [] - - if endline == -1: - endline = len(tempfile) - for i in range(startline,endline): - line = tempfile[i] - if skip_pound == True: - for j in range(10): #repeat to make sure no really weird formatting - line = line.lstrip() - line = line.lstrip('#') - line = line[0:startlen] - if line == key_input: - L.append(i) - if not L: - L = [len(tempfile)] - return L - -def key_exists(key_input, tempfile): - line = find_key(key_input, tempfile) - if line == None: - return False - else: - return True - -def find_all_key(key_input, tempfile, startline = 0): - # Ben: I don't think this is deprecated by find_first_range_key, since this function - # doesn't require the key to be at the beginning of the line - #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key - #finds all lines where key occurs in in lines - L = [] #default - key_input = str(key_input) - for i in range(startline,len(tempfile)): - if key_input in tempfile[i]: - L.append(i) - return L +# ''' +# key_input = str(key_input) +# startlen = len(key_input) +# L = [] + +# if endline == -1: +# endline = len(tempfile) +# for i in range(startline,endline): +# line = tempfile[i] +# if skip_pound == True: +# for j in range(10): #repeat to make sure no really weird formatting +# line = line.lstrip() +# line = line.lstrip('#') +# line = line[0:startlen] +# if line == key_input: +# L.append(i) +# if not L: +# L = [len(tempfile)] +# return L + +# def key_exists(key_input, tempfile): +# line = find_key(key_input, tempfile) +# if line == None: +# return False +# else: +# return True + +# def find_all_key(key_input, tempfile, startline = 0): +# # Ben: I don't think this is deprecated by find_first_range_key, since this function +# # doesn't require the key to be at the beginning of the line +# #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key +# #finds all lines where key occurs in in lines +# L = [] #default +# key_input = str(key_input) +# for i in range(startline,len(tempfile)): +# if key_input in tempfile[i]: +# L.append(i) +# return L + -@check_file_exists def read_outfile_slices(file_name: str) -> list[list[str]]: ''' Read slice of out file into a list of str @@ -189,8 +156,7 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: texts: list[list[str]] list of out file slices (individual calls of JDFTx) ''' - with open(file_name, 'r') as f: - _text = f.readlines() + _text = read_file(file_name) start_lines = get_start_lines(_text, add_end=True) texts = [] for i in range(len(start_lines)-1): @@ -213,11 +179,13 @@ def from_file(cls, file_path: str): pass def __getattr__(self, name): + # Default assume that the desired attribute is that of the final slice if self: return getattr(self[-1], name) raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") def __setattr__(self, name, value): + # Do we want this? I don't imagine this class object should be modified if name in self.__annotations__: super().__setattr__(name, value) elif self: From 047ca68ae15da8ca6429d87bf4431dde29b7741d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 18:02:56 -0600 Subject: [PATCH 066/203] Removed comment block --- src/atomate2/jdftx/io/JDFTXOutfile.py | 81 --------------------------- 1 file changed, 81 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index b5a14bf507..62503f3c9c 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -59,87 +59,6 @@ def get_start_lines(text: list[str], start_key: Optional[str]="*************** J return start_lines -# def find_key(key_input, tempfile): -# ''' -# Finds last instance of key in output file. - -# Parameters -# ---------- -# key_input: str -# key string to match -# tempfile: List[str] -# output from readlines() function in read_file method -# ''' -# key_input = str(key_input) -# line = None -# for i in range(0,len(tempfile)): -# if key_input in tempfile[i]: -# line = i -# return line - - -# def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]: -# ''' -# Find all lines that exactly begin with key_input in a range of lines - -# Parameters -# ---------- -# key_input: str -# key string to match -# tempfile: List[str] -# output from readlines() function in read_file method -# startline: int -# line to start searching from -# endline: int -# line to stop searching at -# skip_pound: bool -# whether to skip lines that begin with a pound sign - -# Returns -# ------- -# L: list[int] -# list of line numbers where key_input occurs - -# ''' -# key_input = str(key_input) -# startlen = len(key_input) -# L = [] - -# if endline == -1: -# endline = len(tempfile) -# for i in range(startline,endline): -# line = tempfile[i] -# if skip_pound == True: -# for j in range(10): #repeat to make sure no really weird formatting -# line = line.lstrip() -# line = line.lstrip('#') -# line = line[0:startlen] -# if line == key_input: -# L.append(i) -# if not L: -# L = [len(tempfile)] -# return L - -# def key_exists(key_input, tempfile): -# line = find_key(key_input, tempfile) -# if line == None: -# return False -# else: -# return True - -# def find_all_key(key_input, tempfile, startline = 0): -# # Ben: I don't think this is deprecated by find_first_range_key, since this function -# # doesn't require the key to be at the beginning of the line -# #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key -# #finds all lines where key occurs in in lines -# L = [] #default -# key_input = str(key_input) -# for i in range(startline,len(tempfile)): -# if key_input in tempfile[i]: -# L.append(i) -# return L - - def read_outfile_slices(file_name: str) -> list[list[str]]: ''' Read slice of out file into a list of str From 6002383af74656b0df013dc086684ffd2e71ba21 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 18:03:18 -0600 Subject: [PATCH 067/203] Removed comment block --- src/atomate2/jdftx/io/JDFTXOutfile.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 62503f3c9c..956b5c27fb 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -5,9 +5,6 @@ from typing import List, Optional -#Ha_to_eV = 2.0 * const.value('Rydberg constant times hc in eV') -# ang_to_bohr = 1 / (const.value('Bohr radius') * 10**10) - class ClassPrintFormatter(): def __str__(self) -> str: '''generic means of printing class to command line in readable format''' From a7b96003edf062a99e8b4c2749bf1b838fd52d54 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 18:33:27 -0600 Subject: [PATCH 068/203] fixed import --- tests/jdftx/io/test_JStructures.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/jdftx/io/test_JStructures.py b/tests/jdftx/io/test_JStructures.py index e61b8ee039..5b93dbc32c 100644 --- a/tests/jdftx/io/test_JStructures.py +++ b/tests/jdftx/io/test_JStructures.py @@ -1,7 +1,7 @@ from pytest import approx import pytest from pymatgen.core.units import Ha_to_eV -from jdftx.io.JStructures import JStructures +from atomate2.jdftx.io.JStructures import JStructures from pathlib import Path from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV, bohr_to_ang From f2b4f8b9a83d9c91d6746d7617034c949920f8f2 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 18:51:52 -0600 Subject: [PATCH 069/203] Use jstrucs to get total_electrons --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 119 ++++++++------------- 1 file changed, 44 insertions(+), 75 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 3620de0587..bc40bd5818 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -14,65 +14,11 @@ from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang -#Ha_to_eV = 2.0 * const.value('Rydberg constant times hc in eV') -# ang_to_bohr = 1 / (const.value('Bohr radius') * 10**10) - class ClassPrintFormatter(): def __str__(self) -> str: '''generic means of printing class to command line in readable format''' return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) -# def check_file_exists(func): -# '''Check if file exists (and continue normally) or raise an exception if it does not''' -# @wraps(func) -# def wrapper(filename): -# if not os.path.isfile(filename): -# raise OSError('\'' + filename + '\' file doesn\'t exist!') -# return func(filename) -# return wrapper - -# @check_file_exists -# def read_file(file_name: str) -> list[str]: -# ''' -# Read file into a list of str - -# Parameters -# ---------- -# filename: Path or str -# name of file to read - -# Returns -# ------- -# text: list[str] -# list of strings from file -# ''' -# with open(file_name, 'r') as f: -# text = f.readlines() -# return text - - -# @check_file_exists -# def read_outfile(file_name: str, out_slice_idx: int = -1) -> list[str]: -# ''' -# Read slice of out file into a list of str - -# Parameters -# ---------- -# filename: Path or str -# name of file to read -# out_slice_idx: int -# index of slice to read from file - -# Returns -# ------- -# text: list[str] -# list of strings from file -# ''' -# with open(file_name, 'r') as f: -# _text = f.readlines() -# start_lines = get_start_lines(text, add_end=True) -# text = _text[start_lines[out_slice_idx]:start_lines[out_slice_idx+1]] -# return text def get_start_lines(text: list[str], start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: ''' @@ -252,10 +198,22 @@ class JDFTXOutfileSlice(ClassPrintFormatter): trajectory_forces: list[list[list[float]]] = None trajectory_ecomponents: list[dict] = None is_converged: bool = None #TODO implement this + + + @property + def is_converged(self) -> bool: + ''' + Returns True if the electronic and geometric optimization have converged + (or only the former if a single-point calculation) + ''' + converged = self.jstrucs.elec_converged + if self.geom_opt: + converged = converged and self.jstrucs.geom_converged + return converged @property - def trajectory(self): + def trajectory(self) -> Trajectory: ''' Returns a pymatgen trajectory object ''' @@ -265,9 +223,6 @@ def trajectory(self): constant_lattice=constant_lattice ) return traj - # structures = [] - # for coords, lattice - # traj = Trajectory.from_structures @property @@ -286,18 +241,9 @@ def electronic_output(self) -> dict: @property - def structure(self): + def structure(self) -> Structure: structure = self.jstrucs[-1] return structure - # latt = self.lattice - # coords = self.atom_coords_final - # elements = self.atom_elements - # structure = Structure( - # lattice=latt, - # species=elements, - # coords=coords - # ) - # return structure @classmethod @@ -377,6 +323,13 @@ def _get_spinvars(text: list[str]) -> tuple[str, int]: ---------- text: list[str] output of read_file for out file + + Returns + ------- + spintype: str + type of spin in calculation + Nspin: int + number of spin types in calculation ''' line = find_key('spintype ', text) spintype = text[line].split()[1] @@ -397,6 +350,13 @@ def _get_broadeningvars(text:list[str]) -> tuple[str, float]: ---------- text: list[str] output of read_file for out file + + Returns + ------- + broadening_type: str + type of electronic smearing + broadening: float + parameter for electronic smearing ''' line = find_key('elec-smearing ', text) if not line is None: @@ -415,6 +375,13 @@ def _get_truncationvars(text:list[str]) -> tuple[str, float]: ---------- text: list[str] output of read_file for out file + + Returns + ------- + truncation_type: str + type of coulomb truncation + truncation_radius: float | None + radius of truncation (if truncation_type is spherical) ''' maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', 'Spherical': 'spherical', 'Isolated': 'box'} @@ -786,12 +753,14 @@ def _set_total_electrons(self, text:str) -> None: text: list[str] output of read_file for out file ''' - lines = find_all_key('nElectrons', text) - if len(lines) > 1: - idx = 4 - else: - idx = 1 #nElectrons was not printed in scf iterations then - self.total_electrons = float(text[lines[-1]].split()[idx]) + total_electrons = self.jstrucs[-1].elecMinData[-1].nElectrons + self.total_electrons = total_electrons + # lines = find_all_key('nElectrons', text) + # if len(lines) > 1: + # idx = 4 + # else: + # idx = 1 #nElectrons was not printed in scf iterations then + # self.total_electrons = float(text[lines[-1]].split()[idx]) def _set_Nbands(self, text: list[str]) -> None: @@ -803,7 +772,7 @@ def _set_Nbands(self, text: list[str]) -> None: text: list[str] output of read_file for out file ''' - lines = self.find_all_key('elec-n-bands', text) + lines = find_all_key('elec-n-bands', text) line = lines[0] nbands = int(text[line].strip().split()[-1].strip()) self.Nbands = nbands From ffad1d8760a9ff1bebf524c6b4614a4925cb4aff Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 18:52:11 -0600 Subject: [PATCH 070/203] This shouldn't have been added --- .../jdftx/io/example_files/.example_sp.out.swp | Bin 16384 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100644 tests/jdftx/io/example_files/.example_sp.out.swp diff --git a/tests/jdftx/io/example_files/.example_sp.out.swp b/tests/jdftx/io/example_files/.example_sp.out.swp deleted file mode 100644 index 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Subject: [PATCH 071/203] This should've been removed yesterday --- tests/jdftx/io/test_JAtoms.py | 41 ----------------------------------- 1 file changed, 41 deletions(-) delete mode 100644 tests/jdftx/io/test_JAtoms.py diff --git a/tests/jdftx/io/test_JAtoms.py b/tests/jdftx/io/test_JAtoms.py deleted file mode 100644 index bec05f2449..0000000000 --- a/tests/jdftx/io/test_JAtoms.py +++ /dev/null @@ -1,41 +0,0 @@ -from pytest import approx -import pytest -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JAtoms import JEiter, JEiters, JAtoms -from pathlib import Path -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV, bohr_to_ang -import numpy as np - - -ex_files_dir = Path(__file__).parents[0] / "example_files" -ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" -ex_slice1 = [] -with open(ex_slice_fname1, "r") as f: - for line in f: - ex_slice1.append(line) -ex_slice1_known = { - "mu0": 0.713855355*Ha_to_eV, - "mu-1": +0.703866408*Ha_to_eV, - "E0": -246.455370884127575*Ha_to_eV, - "E-1": -246.531007900240667*Ha_to_eV, - "nEminSteps": 18, - "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", - "cell_00": 6.16844*bohr_to_ang, - "strain_00": 10.0, - "stress_00": -1.69853e-06, - "nAtoms": 8, - "posn0": np.array(0.000011000000000,2.394209000000000,1.474913000000000)*bohr_to_ang, - "force0": np.array(0.000003219385226,0.000024941936105,-0.000004667309539)*Ha_to_eV/bohr_to_ang -} - -@pytest.mark.parametrize("eslice,eknowns", - [(ex_slice1, ex_slice1_known) - ]) -def test_JAtoms(eslice: list[str], eknowns: dict): - jat = JAtoms.from_text_slice(eslice) - assert jat.elecMinData[0].mu == approx(eknowns["mu0"]) - - - From 7fc2f4fa6db850581837bc84955401fe09b9a5f0 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:02:03 -0600 Subject: [PATCH 072/203] Removing assumption of spin polarization --- src/atomate2/jdftx/io/JStructure.py | 36 +++++++++++++++++------------ 1 file changed, 21 insertions(+), 15 deletions(-) diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JStructure.py index a6077706d1..50e16501c7 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JStructure.py @@ -103,7 +103,7 @@ def from_text_slice(cls, text_slice: list[str], return instance - def correct_iter_type(self, iter_type: str) -> str | None: + def correct_iter_type(self, iter_type: str | None) -> str | None: ''' Corrects the iter_type string to match the JDFTx convention @@ -117,12 +117,11 @@ def correct_iter_type(self, iter_type: str) -> str | None: iter_type: str | None The corrected type of optimization step ''' - if "lattice" in iter_type.lower(): - iter_type = "LatticeMinimize" - elif "ionic" in iter_type.lower(): - iter_type = "IonicMinimize" - else: - iter_type = None + if not iter_type is None: + if "lattice" in iter_type.lower(): + iter_type = "LatticeMinimize" + elif "ionic" in iter_type.lower(): + iter_type = "IonicMinimize" return iter_type @@ -206,7 +205,7 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: if len(lattice_lines): R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) R = R.T * bohr_to_ang - self.lattice= Lattice(R) + self.lattice = Lattice(R) def is_strain_start_line(self, line_text: str) -> bool: @@ -440,13 +439,20 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: elif self.is_moments_line(line): moments_dict = self.parse_lowdin_line(line, moments_dict) names = [s.name for s in self.species] - charges = np.zeros(len(names)) - moments = np.zeros(len(names)) - for el in charges_dict: - idcs = [i for i in range(len(names)) if names[i] == el] - for i, idx in enumerate(idcs): - charges[idx] += charges_dict[el][i] - moments[idx] += moments_dict[el][i] + charges = None + moments = None + if len(charges_dict): + charges = np.zeros(len(names)) + for el in charges_dict: + idcs = [i for i in range(len(names)) if names[i] == el] + for i, idx in enumerate(idcs): + charges[idx] += charges_dict[el][i] + if len(moments_dict): + moments = np.zeros(len(names)) + for el in moments_dict: + idcs = [i for i in range(len(names)) if names[i] == el] + for i, idx in enumerate(idcs): + moments[idx] += moments_dict[el][i] self.charges = charges self.magnetic_moments = moments From e38ae6c3db6d31a6a44f1cff026342b9d3f6d69c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:02:22 -0600 Subject: [PATCH 073/203] misc updates --- src/atomate2/jdftx/io/JDFTXOutfile.py | 12 +-- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 95 ++++++++++++++++------ src/atomate2/jdftx/io/JMinSettings.py | 84 ++++++++++--------- src/atomate2/jdftx/io/JStructures.py | 86 ++++++++++++-------- tests/jdftx/io/test_JDFTXOutfileSlice.py | 44 ++++++++++ 5 files changed, 219 insertions(+), 102 deletions(-) create mode 100644 tests/jdftx/io/test_JDFTXOutfileSlice.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 956b5c27fb..40f043b8d8 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -81,7 +81,7 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: return texts @dataclass -class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): +class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter, JDFTXOutfileSlice): ''' A class to read and process a JDFTx out file ''' @@ -95,10 +95,12 @@ def from_file(cls, file_path: str): pass def __getattr__(self, name): - # Default assume that the desired attribute is that of the final slice - if self: - return getattr(self[-1], name) - raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + try: + return super().__getattr__(name) + except AttributeError: + if self: + return getattr(self[-1], name) + raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") def __setattr__(self, name, value): # Do we want this? I don't imagine this class object should be modified diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index bc40bd5818..34f910659f 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -134,6 +134,8 @@ class JDFTXOutfileSlice(ClassPrintFormatter): jsettings_lattice: JMinSettingsLattice = None jsettings_ionic: JMinSettingsIonic = None + xc_func: str = None + lattice_initial: list[list[float]] = None lattice_final: list[list[float]] = None lattice: list[list[float]] = None @@ -167,6 +169,7 @@ class JDFTXOutfileSlice(ClassPrintFormatter): truncation_type: str = None truncation_radius: float = None pwcut: float = None + rhocut: float = None pp_type: str = None total_electrons: float = None @@ -197,7 +200,7 @@ class JDFTXOutfileSlice(ClassPrintFormatter): trajectory_lattice: list[list[list[float]]] = None trajectory_forces: list[list[list[float]]] = None trajectory_ecomponents: list[dict] = None - is_converged: bool = None #TODO implement this + # is_converged: bool = None #TODO implement this @property @@ -260,19 +263,22 @@ def from_out_slice(cls, text: list[str]): instance._set_min_settings(text) instance._set_geomopt_vars(text) - instance.prefix = cls._get_prefix(text) - spintype, Nspin = cls._get_spinvars(text) + instance._set_jstrucs(text) + instance.prefix = instance._get_prefix(text) + spintype, Nspin = instance._get_spinvars(text) + instance.xc_func =instance._get_xc_func(text) instance.spintype = spintype instance.Nspin = Nspin - broadening_type, broadening = cls._get_broadeningvars(text) + broadening_type, broadening = instance._get_broadeningvars(text) instance.broadening_type = broadening_type instance.broadening = broadening - instance.kgrid = cls._get_kgrid(text) - truncation_type, truncation_radius = cls._get_truncationvars(text) + instance.kgrid = instance._get_kgrid(text) + truncation_type, truncation_radius = instance._get_truncationvars(text) instance.truncation_type = truncation_type instance.truncation_radius = truncation_radius - instance.pwcut = cls._get_elec_cutoff(text) - instance.fftgrid = cls._get_fftgrid(text) + instance.pwcut = instance._get_pw_cutoff(text) + instance.rhocut = instance._get_rho_cutoff(text) + instance.fftgrid = instance._get_fftgrid(text) instance._set_eigvars(text) instance._set_orb_fillings() instance.is_metal = instance._determine_is_metal() @@ -284,7 +290,7 @@ def from_out_slice(cls, text: list[str]): instance._set_lattice_vars(text) instance.has_solvation = instance.check_solvation() - instance._set_jstrucs(text) + #@ Cooper added @# instance.is_gc = key_exists('target-mu', text) @@ -294,7 +300,27 @@ def from_out_slice(cls, text: list[str]): return instance - def _get_prefix(text: list[str]) -> str: + def _get_xc_func(self, text: list[str]) -> str: + ''' + Get the exchange-correlation functional used in the calculation + + Parameters + ---------- + text: list[str] + output of read_file for out file + + Returns + ------- + xc_func: str + exchange-correlation functional used + ''' + line = find_key('elec-ex-corr', text) + xc_func = text[line].strip().split()[-1].strip() + return xc_func + + + + def _get_prefix(self, text: list[str]) -> str: ''' Get output prefix from the out file @@ -315,7 +341,7 @@ def _get_prefix(text: list[str]) -> str: prefix = dumpname.split('.')[0] return prefix - def _get_spinvars(text: list[str]) -> tuple[str, int]: + def _get_spinvars(self, text: list[str]) -> tuple[str, int]: ''' Set spintype and Nspin from out file text for instance @@ -342,7 +368,7 @@ def _get_spinvars(text: list[str]) -> tuple[str, int]: raise NotImplementedError('have not considered this spin yet') return spintype, Nspin - def _get_broadeningvars(text:list[str]) -> tuple[str, float]: + def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]: ''' Get broadening type and value from out file text @@ -367,7 +393,7 @@ def _get_broadeningvars(text:list[str]) -> tuple[str, float]: broadening = 0 return broadening_type, broadening - def _get_truncationvars(text:list[str]) -> tuple[str, float]: + def _get_truncationvars(self, text:list[str]) -> tuple[str, float]: ''' Get truncation type and value from out file text @@ -406,7 +432,7 @@ def _get_truncationvars(text:list[str]) -> tuple[str, float]: return truncation_type, truncation_radius - def _get_elec_cutoff(text:list[str]) -> float: + def _get_pw_cutoff(self, text:list[str]) -> float: ''' Get the electron cutoff from the out file text @@ -419,8 +445,29 @@ def _get_elec_cutoff(text:list[str]) -> float: pwcut = float(text[line].split()[1]) * Ha_to_eV return pwcut + + def _get_rho_cutoff(self, text:list[str]) -> float: + ''' + Get the electron cutoff from the out file text + + Parameters + ---------- + text: list[str] + output of read_file for out file + ''' + line = find_key('elec-cutoff ', text) + lsplit = text[line].split() + if len(lsplit) == 3: + rhocut = float(lsplit[2]) * Ha_to_eV + else: + pwcut = self.pwcut + if self.pwcut is None: + pwcut = self._get_pw_cutoff(text) + rhocut = float(pwcut * 4) + return rhocut + - def _get_fftgrid(text:list[str]) -> list[int]: + def _get_fftgrid(self, text:list[str]) -> list[int]: ''' Get the FFT grid from the out file text @@ -434,7 +481,7 @@ def _get_fftgrid(text:list[str]) -> list[int]: return fftgrid - def _get_kgrid(text:list[str]) -> list[int]: + def _get_kgrid(self, text:list[str]) -> list[int]: ''' Get the kpoint grid from the out file text @@ -582,7 +629,7 @@ def _set_pseudo_vars_GBRV(self, text:list[str]) -> None: self.valence_electrons = None - def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: + def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]: ''' Collect the lines of settings from the out file text @@ -590,7 +637,7 @@ def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: ---------- text: list[str] output of read_file for out file - start_key: str + start_flag: str key to start collecting settings lines Returns @@ -606,7 +653,7 @@ def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: lines.append(i) else: started = False - elif start_key in line: + elif start_flag in line: started = True #lines.append(i) # we DONT want to do this elif len(lines): @@ -614,7 +661,7 @@ def _collect_settings_lines(self, text:list[str], start_key:str) -> list[int]: return lines - def _create_settings_dict(self, text:list[str], start_key:str) -> dict: + def _create_settings_dict(self, text:list[str], start_flag:str) -> dict: ''' Create a dictionary of settings from the out file text @@ -622,7 +669,7 @@ def _create_settings_dict(self, text:list[str], start_key:str) -> dict: ---------- text: list[str] output of read_file for out file - start_key: str + start_flag: str key to start collecting settings lines Returns @@ -630,7 +677,7 @@ def _create_settings_dict(self, text:list[str], start_key:str) -> dict: settings_dict: dict dictionary of settings ''' - lines = self._collect_settings_lines(text, start_key) + lines = self._collect_settings_lines(text, start_flag) settings_dict = {} for line in lines: line_text_list = text[line].strip().split() @@ -656,7 +703,7 @@ def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> settings_obj: JMinSettings settings object ''' - settings_dict = self._create_settings_dict(text, settings_class.start_key) + settings_dict = self._create_settings_dict(text, settings_class.start_flag) if len(settings_dict): settings_obj = settings_class(**settings_dict) else: @@ -844,7 +891,7 @@ def _set_ecomponents(self, text: list[str]) -> None: self.Ecomponents = self._read_ecomponents(line, text) - def calculate_filling(broadening_type, broadening, eig, EFermi): + def calculate_filling(self, broadening_type, broadening, eig, EFermi): #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently # remove if use this for other code outfile reading x = (eig - EFermi) / (2.0 * broadening) diff --git a/src/atomate2/jdftx/io/JMinSettings.py b/src/atomate2/jdftx/io/JMinSettings.py index c3a90fddec..f48bf8cc49 100644 --- a/src/atomate2/jdftx/io/JMinSettings.py +++ b/src/atomate2/jdftx/io/JMinSettings.py @@ -1,5 +1,5 @@ from dataclasses import dataclass - +from typing import Callable, Optional, Union @dataclass class JMinSettings(): @@ -15,12 +15,12 @@ class JMinSettings(): nEnergyDiff: int = None alphaTstart: float = None alphaTmin: float = None - updateTestStepSize: float = None + updateTestStepSize: bool = None alphaTreduceFactor: float = None alphaTincreaseFactor: float = None nAlphaAdjustMax: int = None - wolfeEnergyThreshold: float = None - wolfeGradientThreshold: float = None + wolfeEnergy: float = None + wolfeGradient: float = None fdTest: bool = None # start_flag: str = None @@ -28,25 +28,31 @@ class JMinSettings(): def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): - self.dirUpdateScheme = dirUpdateScheme - self.linminMethod = linminMethod - self.nIterations = nIterations - self.history = history - self.knormThreshold = knormThreshold - self.energyDiffThreshold = energyDiffThreshold - self.nEnergyDiff = nEnergyDiff - self.alphaTstart = alphaTstart - self.alphaTmin = alphaTmin - self.updateTestStepSize = updateTestStepSize - self.alphaTreduceFactor = alphaTreduceFactor - self.alphaTincreaseFactor = alphaTincreaseFactor - self.nAlphaAdjustMax = nAlphaAdjustMax - self.wolfeEnergyThreshold = wolfeEnergyThreshold - self.wolfeGradientThreshold = wolfeGradientThreshold - self.fdTest = fdTest + alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, + wolfeGradient: float = None, fdTest: bool = None): + self.dirUpdateScheme = self._assign_type(dirUpdateScheme, str) + self.linminMethod = self._assign_type(linminMethod, str) + self.nIterations = self._assign_type(nIterations, int) + self.history = self._assign_type(history, int) + self.knormThreshold = self._assign_type(knormThreshold, float) + self.energyDiffThreshold = self._assign_type(energyDiffThreshold, float) + self.nEnergyDiff = self._assign_type(nEnergyDiff, int) + self.alphaTstart = self._assign_type(alphaTstart, float) + self.alphaTmin = self._assign_type(alphaTmin, float) + self.updateTestStepSize = self._assign_type(updateTestStepSize, bool) + self.alphaTreduceFactor = self._assign_type(alphaTreduceFactor, float) + self.alphaTincreaseFactor = self._assign_type(alphaTincreaseFactor, float) + self.nAlphaAdjustMax = self._assign_type(nAlphaAdjustMax, int) + self.wolfeEnergy = self._assign_type(wolfeEnergy, float) + self.wolfeGradient = self._assign_type(wolfeGradient, float) + self.fdTest = self._assign_type(fdTest, bool) + + def _assign_type(self, val: Optional[str], val_type: Callable[[str], Union[float, int, str]]) -> Optional[Union[float, int, str]]: + if val is None: + return None + else: + return val_type(val) @dataclass @@ -61,15 +67,15 @@ class JMinSettingsElectronic(JMinSettings): def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): + alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, + wolfeGradient: float = None, fdTest: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, fdTest=fdTest) @@ -85,15 +91,15 @@ class JMinSettingsFluid(JMinSettings): def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): + alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, + wolfeGradient: float = None, fdTest: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, fdTest=fdTest) @@ -109,15 +115,15 @@ class JMinSettingsLattice(JMinSettings): def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): + alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, + wolfeGradient: float = None, fdTest: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, fdTest=fdTest) @@ -133,13 +139,13 @@ class JMinSettingsIonic(JMinSettings): def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, nIterations: int = None, history: int = None, knormThreshold: float = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: float = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergyThreshold: float = None, - wolfeGradientThreshold: float = None, fdTest: bool = None): + alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, + wolfeGradient: float = None, fdTest: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergyThreshold=wolfeEnergyThreshold, wolfeGradientThreshold=wolfeGradientThreshold, + wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, fdTest=fdTest) \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JStructures.py b/src/atomate2/jdftx/io/JStructures.py index 48119f8be7..9eb3032c58 100644 --- a/src/atomate2/jdftx/io/JStructures.py +++ b/src/atomate2/jdftx/io/JStructures.py @@ -1,3 +1,4 @@ +from typing import Any from atomate2.jdftx.io.JStructure import JStructure @@ -5,7 +6,7 @@ @dataclass -class JStructures(list[JStructure]): +class JStructures(list[JStructure], JStructure): ''' A class for storing a series of JStructure objects @@ -41,25 +42,42 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): raise Warning("iter type interpreted as single-point calculation, but \ multiple structures found") return instance - - - def correct_iter_type(self, iter_type: str) -> str: - ''' - Corrects the iter_type to a recognizable string if it is not recognized - (None may correspond to a single-point calculation) - - Parameters: - ---------- - iter_type: str - The iter_type to be corrected - ''' - if "lattice" in iter_type.lower(): - iter_type = "LatticeMinimize" - elif "ionic" in iter_type.lower(): - iter_type = "IonicMinimize" - else: - iter_type = None - return iter_type + + def __getattr__(self, name): + try: + return super().__getattr__(name) + except AttributeError: + if self: + return getattr(self[-1], name) + raise AttributeError(f"'JStructures' object has no attribute '{name}'") + + # def __setattr__(self, name, value): + # # Do we want this? I don't imagine this class object should be modified + # if name in self.__annotations__: + # super().__setattr__(name, value) + # elif self: + # setattr(self[-1], name, value) + # else: + # raise AttributeError(f"'JStructures' object has no attribute '{name}'") + + + # def correct_iter_type(self, iter_type: str) -> str: + # ''' + # Corrects the iter_type to a recognizable string if it is not recognized + # (None may correspond to a single-point calculation) + + # Parameters: + # ---------- + # iter_type: str + # The iter_type to be corrected + # ''' + # if "lattice" in iter_type.lower(): + # iter_type = "LatticeMinimize" + # elif "ionic" in iter_type.lower(): + # iter_type = "IonicMinimize" + # else: + # iter_type = None + # return iter_type def get_start_idx(self, out_slice: list[str]) -> int: @@ -82,22 +100,22 @@ def get_start_idx(self, out_slice: list[str]) -> int: return i - def is_lowdin_start_line(self, line_text: str) -> bool: - ''' - Check if a line in the out file is the start of a Lowdin population analysis + # def is_lowdin_start_line(self, line_text: str) -> bool: + # ''' + # Check if a line in the out file is the start of a Lowdin population analysis - Parameters: - ---------- - line_text: str - A line of text from a JDFTx out file + # Parameters: + # ---------- + # line_text: str + # A line of text from a JDFTx out file - Returns: - ------- - is_line: bool - True if the line is the start of a Lowdin population analysis - ''' - is_line = "#--- Lowdin population analysis ---" in line_text - return is_line + # Returns: + # ------- + # is_line: bool + # True if the line is the start of a Lowdin population analysis + # ''' + # is_line = "#--- Lowdin population analysis ---" in line_text + # return is_line def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: diff --git a/tests/jdftx/io/test_JDFTXOutfileSlice.py b/tests/jdftx/io/test_JDFTXOutfileSlice.py new file mode 100644 index 0000000000..21b7445b1b --- /dev/null +++ b/tests/jdftx/io/test_JDFTXOutfileSlice.py @@ -0,0 +1,44 @@ +from pytest import approx +import pytest +from pymatgen.core.units import Ha_to_eV +from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice +from pathlib import Path +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +import numpy as np + +ex_files_dir = Path(__file__).parents[0] / "example_files" +# +ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" +ex_outslice1 = [] +with open(ex_outslice_fname1, "r") as f: + for line in f: + ex_outslice1.append(line) +ex_outslice1_known = { + "Nbands": 42, + "broadening_type": "Fermi", + "broadening_value": 0.001, + "truncation_type": "Periodic", + "truncation_radius": None, + "fluid": None, + "prefix": None, + "kgrid": [6,2,7], + "latnIter": 100, + "ionnIter": 0, + "pptype": "GBRV", + "is_gc": False, + "geom_opt": True, + "geom_opt_type": "lattice", + "fftgrid": [28, 80, 28], + "pwcut": 20 * Ha_to_eV, + "rhocut": 100 * Ha_to_eV, + # + "Emin": -1.780949*Ha_to_eV, + "HOMO": 0.704289*Ha_to_eV, + "EFermi" : 0.704399*Ha_to_eV, + "LUMO": 0.704651*Ha_to_eV, + "Emax": 0.949497*Ha_to_eV, + "Egap": 0.000362*Ha_to_eV, + "traj_len": 7, + "total_electrons": 64.000000 +} \ No newline at end of file From 5a84358e786b0a16e7b427f06ffd89d14d512d76 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:24:03 -0600 Subject: [PATCH 074/203] Fixing inheritance so that inherited attributes refer to the last slice instead of the default values --- src/atomate2/jdftx/io/JDFTXOutfile.py | 19 +++++++++++-------- 1 file changed, 11 insertions(+), 8 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 40f043b8d8..693a8c28ee 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -81,7 +81,7 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: return texts @dataclass -class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter, JDFTXOutfileSlice): +class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): ''' A class to read and process a JDFTx out file ''' @@ -92,15 +92,18 @@ def from_file(cls, file_path: str): instance = cls() for text in texts: instance.append(JDFTXOutfileSlice.from_out_slice(text)) - pass + return instance def __getattr__(self, name): - try: - return super().__getattr__(name) - except AttributeError: - if self: - return getattr(self[-1], name) - raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + if len(self): + return getattr(self[-1], name) + else: + try: + return super().__getattr__(name) + except AttributeError: + if self: + return getattr(self[-1], name) + raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") def __setattr__(self, name, value): # Do we want this? I don't imagine this class object should be modified From 993df410df132ef8569fc9b81f2b8c723c13fc39 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:25:22 -0600 Subject: [PATCH 075/203] Choosing the fftgrid to be the first logged fftbox size - later logged box sizes are not indicative of dumped arrays in my experience --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 31 ++++++++++++++++++---- 1 file changed, 26 insertions(+), 5 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 34f910659f..ba68293b7b 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -36,10 +36,9 @@ def get_start_lines(text: list[str], start_key: Optional[str]="*************** J start_lines.append(i) return start_lines - -def find_key(key_input, tempfile): +def find_key_first(key_input, tempfile): ''' - Finds last instance of key in output file. + Finds first instance of key in output file. Parameters ---------- @@ -53,6 +52,28 @@ def find_key(key_input, tempfile): for i in range(0,len(tempfile)): if key_input in tempfile[i]: line = i + break + return line + + +def find_key(key_input, tempfile): + ''' + Finds last instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + ''' + key_input = str(key_input) + lines = find_all_key(key_input, tempfile) + line = lines[-1] + # line = None + # for i in range(0,len(tempfile)): + # if key_input in tempfile[i]: + # line = i return line @@ -284,7 +305,7 @@ def from_out_slice(cls, text: list[str]): instance.is_metal = instance._determine_is_metal() instance._set_fluid(text) instance._set_total_electrons(text) - instance._set_Nbands() + instance._set_Nbands(text) instance._set_atom_vars(text) instance._set_pseudo_vars(text) instance._set_lattice_vars(text) @@ -476,7 +497,7 @@ def _get_fftgrid(self, text:list[str]) -> list[int]: text: list[str] output of read_file for out file ''' - line = find_key('Chosen fftbox size', text) + line = find_key_first('Chosen fftbox size', text) fftgrid = [int(x) for x in text[line].split()[6:9]] return fftgrid From 137a1bf5b6e2897bd2dcd9642a556a0dc9ca00a4 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:47:45 -0600 Subject: [PATCH 076/203] Realizing this value is in units Kelvin, not Hartrees --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 6 ++-- tests/jdftx/io/test_JDFTXOutfile.py | 36 ++++++++++++++++++++-- 2 files changed, 38 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index ba68293b7b..26a5809e20 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -68,8 +68,10 @@ def find_key(key_input, tempfile): output from readlines() function in read_file method ''' key_input = str(key_input) + line = None lines = find_all_key(key_input, tempfile) - line = lines[-1] + if len(lines): + line = lines[-1] # line = None # for i in range(0,len(tempfile)): # if key_input in tempfile[i]: @@ -408,7 +410,7 @@ def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]: line = find_key('elec-smearing ', text) if not line is None: broadening_type = text[line].split()[1] - broadening = float(text[line].split()[2]) * Ha_to_eV + broadening = float(text[line].split()[2]) else: broadening_type = None broadening = 0 diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index d34f4129e7..451e18a389 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -10,7 +10,7 @@ "Nspin": 1, "spintype": None, "broadening_type": "MP1", - "broadening": 0.00367493*Ha_to_eV, + "broadening": 0.00367493, "truncation_type": "slab", "pwcut": 30*Ha_to_eV, "fftgrid": (54, 54, 224), @@ -24,7 +24,7 @@ "is_metal": True, "fluid": None, "total_electrons": 288.0, - "Nbands": 288, + "Nbands": 174, "Nat": 16, "F": -1940.762261217305650*Ha_to_eV, "TS": -0.0001776512106456*Ha_to_eV, @@ -38,6 +38,38 @@ "Eewald": -16901.4696647211094387*Ha_to_eV, } +example_latmin_known = { + "Nspin": 1, + "spintype": None, + "broadening_type": "Fermi", + "broadening": 0.001, + "truncation_type": "slab", + "pwcut": 30*Ha_to_eV, + "fftgrid": (54, 54, 224), + "kgrid": (6, 2, 7), + "Emin": -3.836283*Ha_to_eV, + "HOMO": -0.212435*Ha_to_eV, + "EFermi": -0.209509*Ha_to_eV, + "LUMO": -0.209424*Ha_to_eV, + "Emax": 0.113409*Ha_to_eV, + "Egap": 0.003011*Ha_to_eV, + "is_metal": True, + "fluid": None, + "total_electrons": 288.0, + "Nbands": 42, + "Nat": 8, + "F": -1940.762261217305650*Ha_to_eV, + "TS": -0.0001776512106456*Ha_to_eV, + "Etot": -1940.7624388685162558*Ha_to_eV, + "KE": 593.1822417205943339*Ha_to_eV, + "Exc": -185.5577583222759870*Ha_to_eV, + "Epulay": 0.0000125227478554*Ha_to_eV, + "Enl": 174.1667582919756114*Ha_to_eV, + "Eloc": 29663.3545152997867262*Ha_to_eV, + "EH": -15284.4385436602351547*Ha_to_eV, + "Eewald": -16901.4696647211094387*Ha_to_eV, +} + @pytest.mark.parametrize("filename,known", [(ex_files_dir / Path("example_sp.out"), example_sp_known)] ) From 505b09a516363cbb7af5ad583aa3ae80dabfad90 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:48:03 -0600 Subject: [PATCH 077/203] fixed expected ordering of lines in an SCF step log --- tests/jdftx/io/test_JEiters.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py index abc51a8955..7bbfa2799d 100644 --- a/tests/jdftx/io/test_JEiters.py +++ b/tests/jdftx/io/test_JEiters.py @@ -53,10 +53,10 @@ ex_lines1 = [ - ex_iter_line1, ex_fillings_line1, ex_subspace_line1 + ex_fillings_line1, ex_subspace_line1, ex_iter_line1 ] ex_lines2 = [ - ex_iter_line2, ex_fillings_line2, ex_subspace_line2 + ex_fillings_line2, ex_subspace_line2, ex_iter_line2 ] ex_known1 = { "iter": ex_iter_line1_known, From a874469e5124834c849df23b87a474671f7f6432 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 20:48:21 -0600 Subject: [PATCH 078/203] example files with similar filename pattern --- .../jdftx/io/example_files/example_ionmin.out | 6732 +++++++++++++++++ .../jdftx/io/example_files/example_latmin.out | 6576 ++++++++++++++++ 2 files changed, 13308 insertions(+) create mode 100644 tests/jdftx/io/example_files/example_ionmin.out create mode 100644 tests/jdftx/io/example_files/example_latmin.out diff --git a/tests/jdftx/io/example_files/example_ionmin.out b/tests/jdftx/io/example_files/example_ionmin.out new file mode 100644 index 0000000000..1839719719 --- /dev/null +++ b/tests/jdftx/io/example_files/example_ionmin.out @@ -0,0 +1,6732 @@ + +*************** JDFTx 1.7.0 (git hash e155c65d) *************** + +Start date and time: Wed Jun 5 01:17:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001652 (0-3) +Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' +gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 1.89 +Run totals: 4 processes, 128 threads, 4 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Slab 001 +coulomb-truncation-embed 8.21814 4.57743 20.4455 +davidson-band-ratio 1.1 +dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints +dump +dump +dump +dump-name $VAR +elec-cutoff 25 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 195 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp +ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp +ion-species GBRV/$ID_pbe.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 4 4 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 12.348814000000001 6.161090000000000 0.000000000000000 \ + 0.000000000000000 10.702064999999999 0.000000000000000 \ + 0.539642000000000 0.539642000000000 70.750715000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +target-mu -0.19 no + +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 70.7507 ] +unit cell volume = 9350.26 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00388087 -0.00224385 0.0888074 ] +Minimum fftbox size, Smin = [ 56 56 320 ] +Chosen fftbox size, S = [ 56 56 320 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': + Title: C. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -5.406344. 4 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.504890 + |210> occupation: 2 eigenvalue: -0.194356 + lMax: 1 lLocal: 2 QijEcut: 5 + 4 projectors sampled on a log grid with 503 points: + l: 0 eig: -0.504890 rCut: 1.3 + l: 0 eig: 0.000000 rCut: 1.3 + l: 1 eig: -0.194357 rCut: 1.3 + l: 1 eig: 0.000000 rCut: 1.3 + Partial core density with radius 1.1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': + Title: Hf. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -78.399178. 12 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -3.016121 + |510> occupation: 6 eigenvalue: -1.860466 + |600> occupation: 0 eigenvalue: -0.643057 + |610> occupation: 0 eigenvalue: -0.441591 + |520> occupation: 2 eigenvalue: -0.613878 + lMax: 3 lLocal: 3 QijEcut: 5 + 8 projectors sampled on a log grid with 679 points: + l: 0 eig: -3.016122 rCut: 1.5 + l: 0 eig: -0.643058 rCut: 1.5 + l: 0 eig: 1.000000 rCut: 1.5 + l: 1 eig: -1.860465 rCut: 1.6 + l: 1 eig: -0.441594 rCut: 1.6 + l: 2 eig: -0.613878 rCut: 1.75 + l: 2 eig: 1.000000 rCut: 1.75 + l: 3 eig: 1.000000 rCut: 2.3 + Partial core density with radius 1 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': + Title: N. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -9.763716. 5 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.681964 + |210> occupation: 3 eigenvalue: -0.260726 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 491 points: + l: 0 eig: -0.681964 rCut: 1.15 + l: 0 eig: 0.000000 rCut: 1.15 + l: 1 eig: -0.260729 rCut: 1.2 + l: 1 eig: 0.500000 rCut: 1.2 + Partial core density with radius 0.8 + Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. + Core radius for overlap checks: 1.20 bohrs. + +Initialized 3 species with 41 total atoms. + +Folded 1 k-points by 4x4x1 to 16 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 325.000000 nBands: 195 nStates: 32 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 55826.812 , ideal nbasis = 55824.864 + +---------- Setting up coulomb interaction ---------- +Fluid mode embedding: using embedded box, but periodic Coulomb kernel. +(Fluid response is responsible for (approximate) separation between periodic images.) +Setting up double-sized grid for truncated Coulomb potentials: +R = +[ 12.3488 6.16109 0 ] +[ 0 10.7021 0 ] +[ 0.539642 0.539642 141.501 ] +unit cell volume = 18700.5 +G = +[ 0.508809 -0.292917 0 ] +[ 0 0.5871 0 ] +[ -0.00194044 -0.00112192 0.0444037 ] +Chosen fftbox size, S = [ 56 56 640 ] +Integer grid location selected as the embedding center: + Grid: [ 25 24 90 ] + Lattice: [ 0.452104 0.427715 0.282269 ] + Cartesian: [ 8.21814 4.57743 20.4455 ] +Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) +Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] + Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] + N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] + +Initializing DFT-D2 calculator for fluid / solvation: + C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 + Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) + N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 5.703087 bohr. +Real space sum over 1125 unit cells with max indices [ 7 7 2 ] +Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +C pseudo-atom occupations: s ( 2 ) p ( 2 ) +Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) +N pseudo-atom occupations: s ( 2 ) p ( 3 ) + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] +LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] +LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] +LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] +LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 +LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] +LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] +LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] +LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] +LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] +LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] +LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 +LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. +LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] +LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] +LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] +LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] +LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] +LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] +LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] +LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] +LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] +LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] +LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] +LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] +LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] +LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] +LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] +LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] +LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] +LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 +LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + +Correction to mu due to finite nuclear width = -0.0137949 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Truncated Coulomb potentials: + R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Grand-canonical (fixed-potential) DFT: + R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 97.80 + + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] +ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 + FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] + SubspaceRotationAdjust: set factor to 0.53 +ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 + FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] + SubspaceRotationAdjust: set factor to 0.255 +ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. + FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 + FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] + SubspaceRotationAdjust: set factor to 0.109 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. + FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] + SubspaceRotationAdjust: set factor to 0.0676 +ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 + FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. + FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] + SubspaceRotationAdjust: set factor to 0.0795 +ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 + FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 + FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 + FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] + SubspaceRotationAdjust: set factor to 0.0671 +ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 + FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 + FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] + SubspaceRotationAdjust: set factor to 0.0427 +ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. + FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] + SubspaceRotationAdjust: set factor to 0.0291 +ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 + FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] + SubspaceRotationAdjust: set factor to 0.041 +ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 + FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] + SubspaceRotationAdjust: set factor to 0.036 +ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 + FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 + FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] + SubspaceRotationAdjust: set factor to 0.0456 +ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 + FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 + FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 + FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 + FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 + FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 + FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 + FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 + FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 + FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 + FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] + SubspaceRotationAdjust: set factor to 0.0311 +ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 + FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 + FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 + FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] + SubspaceRotationAdjust: set factor to 0.0315 +ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 + FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 + FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 + FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] + SubspaceRotationAdjust: set factor to 0.0338 +ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 + FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 + FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] + SubspaceRotationAdjust: set factor to 0.0391 +ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 + FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 + FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 + FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 + FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 + FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] + SubspaceRotationAdjust: set factor to 0.0284 +ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 + FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 + FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 + FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] + SubspaceRotationAdjust: set factor to 0.0272 +ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 + FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 + FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 + FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] + SubspaceRotationAdjust: set factor to 0.0306 +ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 + FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 + FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 + FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 + FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 + FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 + FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 + FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 + FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 + FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. + FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 + FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] + SubspaceRotationAdjust: set factor to 0.0664 +ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 +ElecMinimize: Bad step direction: g.d > 0. +ElecMinimize: Undoing step. +ElecMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 + FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] + SubspaceRotationAdjust: set factor to 0.018 +ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. + FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] + SubspaceRotationAdjust: set factor to 0.0226 +ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 + FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 + FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] + SubspaceRotationAdjust: set factor to 0.0253 +ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 + FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] + SubspaceRotationAdjust: set factor to 0.024 +ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 + FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] + SubspaceRotationAdjust: set factor to 0.0267 +ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 + FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 + FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] + SubspaceRotationAdjust: set factor to 0.0243 +ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 + FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] + SubspaceRotationAdjust: set factor to 0.0223 +ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 + FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] + SubspaceRotationAdjust: set factor to 0.0261 +ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 + FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 + FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] + SubspaceRotationAdjust: set factor to 0.0256 +ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 + FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 + FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 + FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] + SubspaceRotationAdjust: set factor to 0.0343 +ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 + FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 + FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] + SubspaceRotationAdjust: set factor to 0.0423 +ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 + FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 + FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 + FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 + FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 + FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] + SubspaceRotationAdjust: set factor to 0.0475 +ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 + FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] + SubspaceRotationAdjust: set factor to 0.0507 +ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 + FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] + SubspaceRotationAdjust: set factor to 0.0501 +ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 + FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] + SubspaceRotationAdjust: set factor to 0.0606 +ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 + FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 + FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 + FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] + SubspaceRotationAdjust: set factor to 0.0645 +ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 + FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] + SubspaceRotationAdjust: set factor to 0.0716 +ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 + FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] + SubspaceRotationAdjust: set factor to 0.0641 +ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 + FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 + FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 + FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 + FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] + SubspaceRotationAdjust: set factor to 0.078 +ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 + FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] + SubspaceRotationAdjust: set factor to 0.0757 +ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 + FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] + SubspaceRotationAdjust: set factor to 0.0846 +ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 + FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 + FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 + FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] + SubspaceRotationAdjust: set factor to 0.0917 +ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 + FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] + SubspaceRotationAdjust: set factor to 0.0977 +ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 + FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.184e-03 +Vacuum energy after initial minimize, F = -1058.928482659418250 + +Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] +ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] + SubspaceRotationAdjust: set factor to 0.0247 +ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] + SubspaceRotationAdjust: set factor to 0.0339 +ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] + SubspaceRotationAdjust: set factor to 0.0439 +ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] + SubspaceRotationAdjust: set factor to 0.0554 +ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] + SubspaceRotationAdjust: set factor to 0.0649 +ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] + SubspaceRotationAdjust: set factor to 0.0832 +ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] + SubspaceRotationAdjust: set factor to 0.14 +ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] + SubspaceRotationAdjust: set factor to 0.164 +ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] + SubspaceRotationAdjust: set factor to 0.209 +ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] + SubspaceRotationAdjust: set factor to 0.282 +ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] + SubspaceRotationAdjust: set factor to 0.409 +ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] + SubspaceRotationAdjust: set factor to 0.54 +ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] + SubspaceRotationAdjust: set factor to 0.598 +ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] + SubspaceRotationAdjust: set factor to 0.68 +ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] + SubspaceRotationAdjust: set factor to 0.678 +ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] + SubspaceRotationAdjust: set factor to 0.919 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] + SubspaceRotationAdjust: set factor to 0.569 +ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] + SubspaceRotationAdjust: set factor to 0.139 +ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] + SubspaceRotationAdjust: set factor to 0.12 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] + SubspaceRotationAdjust: set factor to 0.0595 +ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] + SubspaceRotationAdjust: set factor to 0.0382 +ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] + SubspaceRotationAdjust: set factor to 0.0353 +ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] + SubspaceRotationAdjust: set factor to 0.0346 +ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] + SubspaceRotationAdjust: set factor to 0.0324 +ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] + SubspaceRotationAdjust: set factor to 0.0371 +ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] + SubspaceRotationAdjust: set factor to 0.0348 +ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] + SubspaceRotationAdjust: set factor to 0.0364 +ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] + SubspaceRotationAdjust: set factor to 0.0444 +ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] + SubspaceRotationAdjust: set factor to 0.0396 +ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] + SubspaceRotationAdjust: set factor to 0.0429 +ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] + SubspaceRotationAdjust: set factor to 0.0405 +ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] + SubspaceRotationAdjust: set factor to 0.0449 +ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] + SubspaceRotationAdjust: set factor to 0.0493 +ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] + SubspaceRotationAdjust: set factor to 0.0602 +ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] + SubspaceRotationAdjust: set factor to 0.0563 +ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] + SubspaceRotationAdjust: set factor to 0.0631 +ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] + SubspaceRotationAdjust: set factor to 0.0943 +ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] + SubspaceRotationAdjust: set factor to 0.0814 +ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 +ElecMinimize: None of the convergence criteria satisfied after 100 iterations. +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.200e-04 +Single-point solvation energy estimate, DeltaG = -0.062010596103164 + +Computing DFT-D3 correction: +# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 +# coordination-number N 0.927 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.20 +EvdW_6 = -0.120307 +EvdW_8 = -0.212388 + +# Ionic positions in cartesian coordinates: +ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 +ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 +ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 +ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 +ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 +ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 +ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 +ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 +ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 + +# Forces in Cartesian coordinates: +force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 +force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 +force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 +force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 +force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 +force C 0.000313351282455 0.009280009598958 0.003550903720212 1 +force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 +force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 +force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 +force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 +force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 +force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 +force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 +force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 +force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 +force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 +force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 +force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 +force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 +force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 +force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 +force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 +force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 +force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 +force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 +force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 +force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 +force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 +force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 +force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 +force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 +force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 +force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 +force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 +force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 +force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 +force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 +force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 +force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 +force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 +force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 + +# Energy components: + A_diel = -0.5520817657706983 + Eewald = 38770.7949928904708941 + EH = 39738.1618029754172312 + Eloc = -79577.9549065649043769 + Enl = -270.1277374653776633 + EvdW = -0.3326955674138712 + Exc = -796.5618471953540620 + Exc_core = 594.6256479051780843 + KE = 421.1007285301809588 + MuShift = -0.0084208898122683 +------------------------------------- + Etot = -1120.8545171473820119 + TS = 0.0019585648597569 +------------------------------------- + F = -1120.8564757122417177 + muN = -61.8659824567202961 +------------------------------------- + G = -1058.9904932555214145 + +IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 + +#--- Lowdin population analysis --- +# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 +# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 +# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 +# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 +# oxidation-state N -1.094 +# magnetic-moments N -0.027 + + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] +ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] + SubspaceRotationAdjust: set factor to 0.0938 +ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] + SubspaceRotationAdjust: set factor to 0.0801 +ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] + SubspaceRotationAdjust: set factor to 0.0574 +ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] + SubspaceRotationAdjust: set factor to 0.0495 +ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] + SubspaceRotationAdjust: set factor to 0.083 +ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] + SubspaceRotationAdjust: set factor to 0.0597 +ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] + SubspaceRotationAdjust: set factor to 0.0825 +ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] + SubspaceRotationAdjust: set factor to 0.0551 +ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] + SubspaceRotationAdjust: set factor to 0.0344 +ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] + SubspaceRotationAdjust: set factor to 0.0356 +ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] + SubspaceRotationAdjust: set factor to 0.0349 +ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] + SubspaceRotationAdjust: set factor to 0.0424 +ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] + SubspaceRotationAdjust: set factor to 0.043 +ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] + SubspaceRotationAdjust: set factor to 0.0624 +ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] + SubspaceRotationAdjust: set factor to 0.0586 +ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.185e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 +# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 +# coordination-number N 0.973 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.16 +EvdW_6 = -0.120296 +EvdW_8 = -0.212353 +IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 +Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] +ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] + SubspaceRotationAdjust: set factor to 0.0412 +ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] + SubspaceRotationAdjust: set factor to 0.0347 +ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] + SubspaceRotationAdjust: set factor to 0.0301 +ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] + SubspaceRotationAdjust: set factor to 0.0403 +ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] + SubspaceRotationAdjust: set factor to 0.0325 +ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] + SubspaceRotationAdjust: set factor to 0.0235 +ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] + SubspaceRotationAdjust: set factor to 0.0251 +ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] + SubspaceRotationAdjust: set factor to 0.0271 +ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] + SubspaceRotationAdjust: set factor to 0.032 +ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] + SubspaceRotationAdjust: set factor to 0.034 +ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] + SubspaceRotationAdjust: set factor to 0.0372 +ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] + SubspaceRotationAdjust: set factor to 0.0457 +ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] + SubspaceRotationAdjust: set factor to 0.0516 +ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] + SubspaceRotationAdjust: set factor to 0.0458 +ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] + SubspaceRotationAdjust: set factor to 0.0537 +ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] + SubspaceRotationAdjust: set factor to 0.0576 +ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] + SubspaceRotationAdjust: set factor to 0.0613 +ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] + SubspaceRotationAdjust: set factor to 0.0668 +ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] + SubspaceRotationAdjust: set factor to 0.0823 +ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] + SubspaceRotationAdjust: set factor to 0.0781 +ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] + SubspaceRotationAdjust: set factor to 0.0898 +ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] + SubspaceRotationAdjust: set factor to 0.116 +ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] + SubspaceRotationAdjust: set factor to 0.15 +ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] + SubspaceRotationAdjust: set factor to 0.148 +ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] + SubspaceRotationAdjust: set factor to 0.138 +ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] + SubspaceRotationAdjust: set factor to 0.118 +ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] + SubspaceRotationAdjust: set factor to 0.0809 +ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] + SubspaceRotationAdjust: set factor to 0.09 +ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] + SubspaceRotationAdjust: set factor to 0.0946 +ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] + SubspaceRotationAdjust: set factor to 0.0931 +ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] + SubspaceRotationAdjust: set factor to 0.123 +ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] + SubspaceRotationAdjust: set factor to 0.156 +ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] + SubspaceRotationAdjust: set factor to 0.137 +ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] + SubspaceRotationAdjust: set factor to 0.167 +ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] + SubspaceRotationAdjust: set factor to 0.195 +ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] + SubspaceRotationAdjust: set factor to 0.128 +ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] + SubspaceRotationAdjust: set factor to 0.0995 +ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.240e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 +# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 +# coordination-number N 1.027 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.12 +EvdW_6 = -0.120274 +EvdW_8 = -0.212287 + +# Ionic positions in cartesian coordinates: +ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 +ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 +ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 +ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 +ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 +ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 +ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 +ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 +ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 + +# Forces in Cartesian coordinates: +force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 +force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 +force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 +force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 +force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 +force C -0.000054415932264 0.004299284865123 0.005140866661383 1 +force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 +force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 +force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 +force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 +force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 +force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 +force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 +force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 +force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 +force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 +force C -0.000047774071816 0.000479137029067 0.001623561632319 1 +force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 +force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 +force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 +force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 +force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 +force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 +force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 +force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 +force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 +force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 +force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 +force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 +force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 +force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 +force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 +force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 +force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 +force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 +force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 +force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 +force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 +force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 +force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 +force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 + +# Energy components: + A_diel = -0.5707683957829115 + Eewald = 38756.7710350306733744 + EH = 39732.6852943400299409 + Eloc = -79558.4555548908829223 + Enl = -270.1289788131679757 + EvdW = -0.3325608525674292 + Exc = -796.5774800527392472 + Exc_core = 594.6256223180482721 + KE = 421.1049263588306530 + MuShift = -0.0088016449665616 +------------------------------------- + Etot = -1120.8872666025299623 + TS = 0.0019273280457110 +------------------------------------- + F = -1120.8891939305756296 + muN = -61.8712266671527331 +------------------------------------- + G = -1059.0179672634228609 + +IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 + +#--- Lowdin population analysis --- +# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 +# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 +# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 +# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 +# oxidation-state N -1.036 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] +ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] + SubspaceRotationAdjust: set factor to 0.0616 +ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] + SubspaceRotationAdjust: set factor to 0.0875 +ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] + SubspaceRotationAdjust: set factor to 0.086 +ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] + SubspaceRotationAdjust: set factor to 0.0361 +ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] + SubspaceRotationAdjust: set factor to 0.051 +ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] + SubspaceRotationAdjust: set factor to 0.0489 +ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] + SubspaceRotationAdjust: set factor to 0.0376 +ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] + SubspaceRotationAdjust: set factor to 0.0442 +ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] + SubspaceRotationAdjust: set factor to 0.0322 +ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] + SubspaceRotationAdjust: set factor to 0.033 +ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0281 +ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] + SubspaceRotationAdjust: set factor to 0.0342 +ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] + SubspaceRotationAdjust: set factor to 0.0411 +ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] + SubspaceRotationAdjust: set factor to 0.0473 +ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] + SubspaceRotationAdjust: set factor to 0.0461 +ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] + SubspaceRotationAdjust: set factor to 0.054 +ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] + SubspaceRotationAdjust: set factor to 0.0455 +ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] + SubspaceRotationAdjust: set factor to 0.0443 +ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.0492 +ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] + SubspaceRotationAdjust: set factor to 0.0589 +ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.791e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 +# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 +# coordination-number N 1.043 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.11 +EvdW_6 = -0.120267 +EvdW_8 = -0.212291 +IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 +Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] +ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] + SubspaceRotationAdjust: set factor to 0.0308 +ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] + SubspaceRotationAdjust: set factor to 0.0407 +ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] + SubspaceRotationAdjust: set factor to 0.0418 +ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] + SubspaceRotationAdjust: set factor to 0.0499 +ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] + SubspaceRotationAdjust: set factor to 0.0351 +ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] + SubspaceRotationAdjust: set factor to 0.0383 +ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] + SubspaceRotationAdjust: set factor to 0.0302 +ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] + SubspaceRotationAdjust: set factor to 0.0263 +ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] + SubspaceRotationAdjust: set factor to 0.0289 +ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] + SubspaceRotationAdjust: set factor to 0.0264 +ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] + SubspaceRotationAdjust: set factor to 0.0242 +ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] + SubspaceRotationAdjust: set factor to 0.0277 +ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] + SubspaceRotationAdjust: set factor to 0.0273 +ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] + SubspaceRotationAdjust: set factor to 0.0274 +ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] + SubspaceRotationAdjust: set factor to 0.035 +ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] + SubspaceRotationAdjust: set factor to 0.0388 +ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] + SubspaceRotationAdjust: set factor to 0.0479 +ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] + SubspaceRotationAdjust: set factor to 0.0532 +ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] + SubspaceRotationAdjust: set factor to 0.0498 +ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] + SubspaceRotationAdjust: set factor to 0.0612 +ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] + SubspaceRotationAdjust: set factor to 0.0723 +ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] + SubspaceRotationAdjust: set factor to 0.0822 +ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] + SubspaceRotationAdjust: set factor to 0.098 +ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] + SubspaceRotationAdjust: set factor to 0.0745 +ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] + SubspaceRotationAdjust: set factor to 0.079 +ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] + SubspaceRotationAdjust: set factor to 0.0984 +ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] + SubspaceRotationAdjust: set factor to 0.0911 +ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] + SubspaceRotationAdjust: set factor to 0.0787 +ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] + SubspaceRotationAdjust: set factor to 0.0833 +ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] + SubspaceRotationAdjust: set factor to 0.109 +ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] + SubspaceRotationAdjust: set factor to 0.126 +ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] + SubspaceRotationAdjust: set factor to 0.169 +ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] + SubspaceRotationAdjust: set factor to 0.134 +ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] + SubspaceRotationAdjust: set factor to 0.125 +ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] + SubspaceRotationAdjust: set factor to 0.133 +ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] + SubspaceRotationAdjust: set factor to 0.129 +ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.142 +ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] + SubspaceRotationAdjust: set factor to 0.212 +ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] + SubspaceRotationAdjust: set factor to 0.232 +ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] + SubspaceRotationAdjust: set factor to 0.207 +ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] + SubspaceRotationAdjust: set factor to 0.261 +ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] + SubspaceRotationAdjust: set factor to 0.3 +ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] + SubspaceRotationAdjust: set factor to 0.131 +ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.347e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 +# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 +# coordination-number N 1.063 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.09 +EvdW_6 = -0.120252 +EvdW_8 = -0.212296 + +# Ionic positions in cartesian coordinates: +ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 +ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 +ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 +ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 +ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 +ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 +ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 +ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 +ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 + +# Forces in Cartesian coordinates: +force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 +force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 +force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 +force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 +force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 +force C 0.000064497720986 0.005164250476068 0.004620663040566 1 +force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 +force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 +force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 +force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 +force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 +force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 +force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 +force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 +force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 +force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 +force C -0.000034812838480 0.000198684579589 0.002158680190135 1 +force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 +force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 +force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 +force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 +force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 +force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 +force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 +force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 +force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 +force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 +force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 +force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 +force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 +force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 +force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 +force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 +force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 +force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 +force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 +force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 +force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 +force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 +force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 +force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 + +# Energy components: + A_diel = -0.6017999088258488 + Eewald = 38747.6436483572615543 + EH = 39727.2466259735301719 + Eloc = -79543.9370673291268758 + Enl = -270.1374359284492357 + EvdW = -0.3325479994262917 + Exc = -796.6218297879697730 + Exc_core = 594.6254758271419405 + KE = 421.2131575782876212 + MuShift = -0.0087621959431202 +------------------------------------- + Etot = -1120.9105354135226662 + TS = 0.0018592357082178 +------------------------------------- + F = -1120.9123946492309187 + muN = -61.8706833285322375 +------------------------------------- + G = -1059.0417113206985960 + +IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 + +#--- Lowdin population analysis --- +# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 +# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 +# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 +# oxidation-state N -0.958 +# magnetic-moments N -0.030 + + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 +Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] +ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] + SubspaceRotationAdjust: set factor to 0.0842 +ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] + SubspaceRotationAdjust: set factor to 0.0726 +ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] + SubspaceRotationAdjust: set factor to 0.0569 +ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] + SubspaceRotationAdjust: set factor to 0.0611 +ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] + SubspaceRotationAdjust: set factor to 0.055 +ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] + SubspaceRotationAdjust: set factor to 0.0451 +ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] + SubspaceRotationAdjust: set factor to 0.0295 +ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] + SubspaceRotationAdjust: set factor to 0.0303 +ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.0417 +ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] + SubspaceRotationAdjust: set factor to 0.0512 +ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] + SubspaceRotationAdjust: set factor to 0.0591 +ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] + SubspaceRotationAdjust: set factor to 0.074 +ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.0567 +ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] + SubspaceRotationAdjust: set factor to 0.075 +ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] + SubspaceRotationAdjust: set factor to 0.0674 +ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] + SubspaceRotationAdjust: set factor to 0.0797 +ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] + SubspaceRotationAdjust: set factor to 0.0677 +ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] + SubspaceRotationAdjust: set factor to 0.0684 +ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.630e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 +# coordination-number N 1.070 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120254 +EvdW_8 = -0.212354 + +# Ionic positions in cartesian coordinates: +ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 +ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 +ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 +ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 +ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 +ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 +ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 +ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 +ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 + +# Forces in Cartesian coordinates: +force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 +force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 +force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 +force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 +force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 +force C 0.000020202100229 0.004191701608925 0.003307755851012 1 +force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 +force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 +force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 +force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 +force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 +force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 +force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 +force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 +force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 +force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 +force C -0.000055294629132 0.000251629221638 0.002138593305189 1 +force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 +force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 +force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 +force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 +force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 +force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 +force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 +force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 +force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 +force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 +force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 +force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 +force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 +force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 +force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 +force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 +force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 +force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 +force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 +force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 +force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 +force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 +force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 +force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 + +# Energy components: + A_diel = -0.6118388452893918 + Eewald = 38749.0553856746046222 + EH = 39728.1279658669227501 + Eloc = -79546.2562491338321706 + Enl = -270.1410790056738165 + EvdW = -0.3326080487741668 + Exc = -796.6406216852557236 + Exc_core = 594.6255026577516674 + KE = 421.2684762030652337 + MuShift = -0.0086197941512999 +------------------------------------- + Etot = -1120.9136861106244396 + TS = 0.0018157133271025 +------------------------------------- + F = -1120.9155018239514447 + muN = -61.8687220025886688 +------------------------------------- + G = -1059.0467798213628612 + +IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 +# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 +# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 +# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 +# oxidation-state N -0.931 +# magnetic-moments N -0.024 + + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 +Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] +ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] + SubspaceRotationAdjust: set factor to 0.0598 +ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] + SubspaceRotationAdjust: set factor to 0.0362 +ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] + SubspaceRotationAdjust: set factor to 0.0434 +ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] + SubspaceRotationAdjust: set factor to 0.0452 +ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0448 +ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] + SubspaceRotationAdjust: set factor to 0.0474 +ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] + SubspaceRotationAdjust: set factor to 0.0425 +ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] + SubspaceRotationAdjust: set factor to 0.0468 +ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] + SubspaceRotationAdjust: set factor to 0.0421 +ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] + SubspaceRotationAdjust: set factor to 0.0335 +ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0275 +ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] + SubspaceRotationAdjust: set factor to 0.0293 +ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] + SubspaceRotationAdjust: set factor to 0.0305 +ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] + SubspaceRotationAdjust: set factor to 0.0354 +ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] + SubspaceRotationAdjust: set factor to 0.0409 +ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] + SubspaceRotationAdjust: set factor to 0.0484 +ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] + SubspaceRotationAdjust: set factor to 0.0453 +ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] + SubspaceRotationAdjust: set factor to 0.0496 +ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] + SubspaceRotationAdjust: set factor to 0.0519 +ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] + SubspaceRotationAdjust: set factor to 0.0447 +ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] + SubspaceRotationAdjust: set factor to 0.0536 +ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] + SubspaceRotationAdjust: set factor to 0.0615 +ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] + SubspaceRotationAdjust: set factor to 0.0701 +ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] + SubspaceRotationAdjust: set factor to 0.0772 +ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] + SubspaceRotationAdjust: set factor to 0.0965 +ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] + SubspaceRotationAdjust: set factor to 0.0957 +ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] + SubspaceRotationAdjust: set factor to 0.117 +ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.501e-08 + +Computing DFT-D3 correction: +# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 +# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 +# coordination-number N 1.077 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.08 +EvdW_6 = -0.120257 +EvdW_8 = -0.212423 + +# Ionic positions in cartesian coordinates: +ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 +ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 +ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 +ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 +ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 +ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 +ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 +ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 +ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 + +# Forces in Cartesian coordinates: +force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 +force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 +force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 +force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 +force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 +force C 0.000042589973823 0.003017898500597 0.001816849585111 1 +force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 +force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 +force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 +force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 +force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 +force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 +force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 +force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 +force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 +force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 +force C -0.000053809031958 0.000319088929691 0.001865340490761 1 +force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 +force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 +force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 +force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 +force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 +force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 +force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 +force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 +force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 +force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 +force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 +force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 +force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 +force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 +force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 +force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 +force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 +force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 +force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 +force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 +force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 +force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 +force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 +force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 + +# Energy components: + A_diel = -0.6269840396748644 + Eewald = 38751.3403470910270698 + EH = 39729.4054605848286883 + Eloc = -79549.8314249258983182 + Enl = -270.1434151435408921 + EvdW = -0.3326799817897925 + Exc = -796.6546182001472971 + Exc_core = 594.6256431408623939 + KE = 421.3105981131880071 + MuShift = -0.0084308612387170 +------------------------------------- + Etot = -1120.9155042223871988 + TS = 0.0017688078817831 +------------------------------------- + F = -1120.9172730302689160 + muN = -61.8661197950019215 +------------------------------------- + G = -1059.0511532352670656 + +IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 + +#--- Lowdin population analysis --- +# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 +# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 +# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 +# oxidation-state N -0.911 +# magnetic-moments N -0.019 + + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 +Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] +ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] + SubspaceRotationAdjust: set factor to 0.0534 +ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] + SubspaceRotationAdjust: set factor to 0.0541 +ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] + SubspaceRotationAdjust: set factor to 0.0619 +ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] + SubspaceRotationAdjust: set factor to 0.0521 +ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] + SubspaceRotationAdjust: set factor to 0.0545 +ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] + SubspaceRotationAdjust: set factor to 0.0464 +ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] + SubspaceRotationAdjust: set factor to 0.0355 +ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] + SubspaceRotationAdjust: set factor to 0.0282 +ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] + SubspaceRotationAdjust: set factor to 0.0298 +ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] + SubspaceRotationAdjust: set factor to 0.0332 +ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] + SubspaceRotationAdjust: set factor to 0.0419 +ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] + SubspaceRotationAdjust: set factor to 0.0401 +ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] + SubspaceRotationAdjust: set factor to 0.049 +ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] + SubspaceRotationAdjust: set factor to 0.044 +ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] + SubspaceRotationAdjust: set factor to 0.0413 +ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] + SubspaceRotationAdjust: set factor to 0.0466 +ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] + SubspaceRotationAdjust: set factor to 0.0529 +ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] + SubspaceRotationAdjust: set factor to 0.0568 +ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] + SubspaceRotationAdjust: set factor to 0.0646 +ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] + SubspaceRotationAdjust: set factor to 0.0744 +ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] + SubspaceRotationAdjust: set factor to 0.0585 +ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] + SubspaceRotationAdjust: set factor to 0.0685 +ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.444e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 +# coordination-number N 1.085 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.07 +EvdW_6 = -0.120265 +EvdW_8 = -0.212513 + +# Ionic positions in cartesian coordinates: +ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 +ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 +ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 +ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 +ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 +ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 +ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 +ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 +ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 + +# Forces in Cartesian coordinates: +force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 +force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 +force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 +force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 +force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 +force C 0.000037606778520 0.001951246054116 0.000734625190565 1 +force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 +force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 +force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 +force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 +force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 +force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 +force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 +force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 +force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 +force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 +force C -0.000025755674739 0.000293212753048 0.001319421509704 1 +force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 +force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 +force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 +force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 +force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 +force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 +force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 +force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 +force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 +force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 +force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 +force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 +force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 +force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 +force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 +force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 +force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 +force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 +force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 +force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 +force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 +force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 +force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 +force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 + +# Energy components: + A_diel = -0.6444303774905467 + Eewald = 38755.4371147923957324 + EH = 39732.0201970120979240 + Eloc = -79556.5448439156316454 + Enl = -270.1453124230117737 + EvdW = -0.3327787764461141 + Exc = -796.6640565818037203 + Exc_core = 594.6258085250892691 + KE = 421.3401734371097405 + MuShift = -0.0082060486770553 +------------------------------------- + Etot = -1120.9163343563689068 + TS = 0.0017149449460560 +------------------------------------- + F = -1120.9180493013150226 + muN = -61.8630234104410945 +------------------------------------- + G = -1059.0550258908738215 + +IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 + +#--- Lowdin population analysis --- +# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 +# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 +# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 +# oxidation-state N -0.895 +# magnetic-moments N -0.015 + + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 +Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] +ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] + SubspaceRotationAdjust: set factor to 0.0626 +ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] + SubspaceRotationAdjust: set factor to 0.04 +ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] + SubspaceRotationAdjust: set factor to 0.0366 +ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] + SubspaceRotationAdjust: set factor to 0.0432 +ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] + SubspaceRotationAdjust: set factor to 0.0471 +ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] + SubspaceRotationAdjust: set factor to 0.0538 +ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] + SubspaceRotationAdjust: set factor to 0.0445 +ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] + SubspaceRotationAdjust: set factor to 0.0363 +ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] + SubspaceRotationAdjust: set factor to 0.0386 +ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] + SubspaceRotationAdjust: set factor to 0.0377 +ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] + SubspaceRotationAdjust: set factor to 0.0309 +ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] + SubspaceRotationAdjust: set factor to 0.0279 +ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] + SubspaceRotationAdjust: set factor to 0.0314 +ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] + SubspaceRotationAdjust: set factor to 0.0317 +ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] + SubspaceRotationAdjust: set factor to 0.0333 +ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] + SubspaceRotationAdjust: set factor to 0.0389 +ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] + SubspaceRotationAdjust: set factor to 0.0416 +ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] + SubspaceRotationAdjust: set factor to 0.0422 +ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] + SubspaceRotationAdjust: set factor to 0.0505 +ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] + SubspaceRotationAdjust: set factor to 0.0463 +ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] + SubspaceRotationAdjust: set factor to 0.0375 +ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] + SubspaceRotationAdjust: set factor to 0.0469 +ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] + SubspaceRotationAdjust: set factor to 0.0472 +ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0557 +ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] + SubspaceRotationAdjust: set factor to 0.0523 +ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] + SubspaceRotationAdjust: set factor to 0.0605 +ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] + SubspaceRotationAdjust: set factor to 0.0923 +ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] + SubspaceRotationAdjust: set factor to 0.113 +ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.217e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 +# coordination-number N 1.093 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120287 +EvdW_8 = -0.212649 + +# Ionic positions in cartesian coordinates: +ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 +ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 +ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 +ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 +ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 +ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 +ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 +ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 +ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 + +# Forces in Cartesian coordinates: +force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 +force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 +force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 +force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 +force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 +force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 +force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 +force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 +force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 +force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 +force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 +force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 +force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 +force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 +force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 +force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 +force C -0.000032506140577 0.000302694304285 0.001031080266242 1 +force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 +force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 +force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 +force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 +force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 +force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 +force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 +force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 +force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 +force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 +force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 +force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 +force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 +force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 +force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 +force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 +force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 +force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 +force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 +force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 +force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 +force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 +force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 +force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 + +# Energy components: + A_diel = -0.6652799721293755 + Eewald = 38763.4775161221987219 + EH = 39738.4559500552277314 + Eloc = -79571.0164374760206556 + Enl = -270.1480003888457873 + EvdW = -0.3329362004130016 + Exc = -796.6726736638231614 + Exc_core = 594.6257586468889258 + KE = 421.3673752214735373 + MuShift = -0.0079799506877409 +------------------------------------- + Etot = -1120.9167076061280568 + TS = 0.0016405844501551 +------------------------------------- + F = -1120.9183481905781719 + muN = -61.8599093214499334 +------------------------------------- + G = -1059.0584388691281674 + +IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 + +#--- Lowdin population analysis --- +# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 +# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 +# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 +# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 +# oxidation-state N -0.884 +# magnetic-moments N -0.012 + + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 +Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] +ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] + SubspaceRotationAdjust: set factor to 0.12 +ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] + SubspaceRotationAdjust: set factor to 0.0735 +ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] + SubspaceRotationAdjust: set factor to 0.0782 +ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] + SubspaceRotationAdjust: set factor to 0.0811 +ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] + SubspaceRotationAdjust: set factor to 0.0651 +ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] + SubspaceRotationAdjust: set factor to 0.066 +ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] + SubspaceRotationAdjust: set factor to 0.0768 +ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] + SubspaceRotationAdjust: set factor to 0.0592 +ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] + SubspaceRotationAdjust: set factor to 0.0487 +ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] + SubspaceRotationAdjust: set factor to 0.0503 +ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] + SubspaceRotationAdjust: set factor to 0.0357 +ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] + SubspaceRotationAdjust: set factor to 0.0387 +ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] + SubspaceRotationAdjust: set factor to 0.0312 +ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] + SubspaceRotationAdjust: set factor to 0.037 +ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] + SubspaceRotationAdjust: set factor to 0.0379 +ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] + SubspaceRotationAdjust: set factor to 0.0394 +ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] + SubspaceRotationAdjust: set factor to 0.0459 +ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] + SubspaceRotationAdjust: set factor to 0.0462 +ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] + SubspaceRotationAdjust: set factor to 0.0491 +ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] + SubspaceRotationAdjust: set factor to 0.0524 +ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] + SubspaceRotationAdjust: set factor to 0.058 +ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] + SubspaceRotationAdjust: set factor to 0.062 +ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] + SubspaceRotationAdjust: set factor to 0.0719 +ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] + SubspaceRotationAdjust: set factor to 0.0573 +ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] + SubspaceRotationAdjust: set factor to 0.0511 +ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.305e-06 + +Computing DFT-D3 correction: +# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 +# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 +# coordination-number N 1.103 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.06 +EvdW_6 = -0.120310 +EvdW_8 = -0.212758 + +# Ionic positions in cartesian coordinates: +ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 +ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 +ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 +ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 +ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 +ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 +ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 +ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 +ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 + +# Forces in Cartesian coordinates: +force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 +force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 +force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 +force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 +force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 +force C 0.000072159316459 0.001252335986685 0.001609436916569 1 +force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 +force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 +force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 +force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 +force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 +force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 +force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 +force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 +force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 +force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 +force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 +force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 +force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 +force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 +force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 +force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 +force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 +force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 +force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 +force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 +force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 +force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 +force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 +force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 +force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 +force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 +force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 +force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 +force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 +force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 +force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 +force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 +force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 +force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 +force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 + +# Energy components: + A_diel = -0.6897056104240998 + Eewald = 38769.6900734416776686 + EH = 39743.4606667840489536 + Eloc = -79582.2133746949984925 + Enl = -270.1478890031953597 + EvdW = -0.3330681347070247 + Exc = -796.6734763226399991 + Exc_core = 594.6258300946381041 + KE = 421.3727504138347513 + MuShift = -0.0077678922655923 +------------------------------------- + Etot = -1120.9159609240275586 + TS = 0.0015630114396621 +------------------------------------- + F = -1120.9175239354672158 + muN = -61.8569886019870978 +------------------------------------- + G = -1059.0605353334801748 + +IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 + +#--- Lowdin population analysis --- +# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 +# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 +# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 +# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 +# oxidation-state N -0.869 +# magnetic-moments N -0.010 + + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 +Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] +ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] + SubspaceRotationAdjust: set factor to 0.047 +ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] + SubspaceRotationAdjust: set factor to 0.0326 +ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] + SubspaceRotationAdjust: set factor to 0.0249 +ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] + SubspaceRotationAdjust: set factor to 0.0329 +ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] + SubspaceRotationAdjust: set factor to 0.0368 +ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] + SubspaceRotationAdjust: set factor to 0.0395 +ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] + SubspaceRotationAdjust: set factor to 0.0433 +ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] + SubspaceRotationAdjust: set factor to 0.0485 +ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] + SubspaceRotationAdjust: set factor to 0.0522 +ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] + SubspaceRotationAdjust: set factor to 0.0517 +ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] + SubspaceRotationAdjust: set factor to 0.0397 +ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] + SubspaceRotationAdjust: set factor to 0.0313 +ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] + SubspaceRotationAdjust: set factor to 0.0337 +ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] + SubspaceRotationAdjust: set factor to 0.0331 +ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] + SubspaceRotationAdjust: set factor to 0.0294 +ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] + SubspaceRotationAdjust: set factor to 0.0323 +ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] + SubspaceRotationAdjust: set factor to 0.039 +ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] + SubspaceRotationAdjust: set factor to 0.0559 +ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] + SubspaceRotationAdjust: set factor to 0.0476 +ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0513 +ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] + SubspaceRotationAdjust: set factor to 0.0547 +ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] + SubspaceRotationAdjust: set factor to 0.046 +ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] + SubspaceRotationAdjust: set factor to 0.0482 +ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] + SubspaceRotationAdjust: set factor to 0.0465 +ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] + SubspaceRotationAdjust: set factor to 0.0438 +ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] + SubspaceRotationAdjust: set factor to 0.0582 +ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] + SubspaceRotationAdjust: set factor to 0.0587 +ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] + SubspaceRotationAdjust: set factor to 0.0934 +ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] + SubspaceRotationAdjust: set factor to 0.0655 +ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] + SubspaceRotationAdjust: set factor to 0.0693 +ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] + SubspaceRotationAdjust: set factor to 0.0659 +ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] + SubspaceRotationAdjust: set factor to 0.0625 +ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] + SubspaceRotationAdjust: set factor to 0.0896 +ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] + SubspaceRotationAdjust: set factor to 0.0643 +ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.256e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 +# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 +# coordination-number N 1.112 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.05 +EvdW_6 = -0.120335 +EvdW_8 = -0.212889 + +# Ionic positions in cartesian coordinates: +ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 +ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 +ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 +ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 +ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 +ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 +ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 +ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 +ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 + +# Forces in Cartesian coordinates: +force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 +force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 +force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 +force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 +force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 +force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 +force C 0.000014794201877 0.000006712553073 0.000815489906254 1 +force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 +force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 +force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 +force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 +force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 +force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 +force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 +force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 +force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 +force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 +force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 +force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 +force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 +force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 +force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 +force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 +force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 +force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 +force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 +force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 +force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 +force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 +force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 +force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 +force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 +force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 +force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 +force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 +force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 +force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 +force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 +force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 +force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 +force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 + +# Energy components: + A_diel = -0.7118523933825396 + Eewald = 38779.6693761472270126 + EH = 39752.6947013274257188 + Eloc = -79601.4249698905332480 + Enl = -270.1534625975173185 + EvdW = -0.3332234850449560 + Exc = -796.6865276257407231 + Exc_core = 594.6258066030057989 + KE = 421.4123961704768817 + MuShift = -0.0076089625025492 +------------------------------------- + Etot = -1120.9153647065857058 + TS = 0.0014892958831286 +------------------------------------- + F = -1120.9168540024688809 + muN = -61.8547996332706518 +------------------------------------- + G = -1059.0620543691982220 + +IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 + +#--- Lowdin population analysis --- +# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 +# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 +# oxidation-state N -0.863 +# magnetic-moments N -0.008 + + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 +Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] +ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] + SubspaceRotationAdjust: set factor to 0.0262 +ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] + SubspaceRotationAdjust: set factor to 0.0316 +ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] + SubspaceRotationAdjust: set factor to 0.0327 +ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] + SubspaceRotationAdjust: set factor to 0.0336 +ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] + SubspaceRotationAdjust: set factor to 0.0378 +ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] + SubspaceRotationAdjust: set factor to 0.0454 +ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] + SubspaceRotationAdjust: set factor to 0.053 +ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] + SubspaceRotationAdjust: set factor to 0.0369 +ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] + SubspaceRotationAdjust: set factor to 0.038 +ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] + SubspaceRotationAdjust: set factor to 0.0384 +ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] + SubspaceRotationAdjust: set factor to 0.0341 +ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] + SubspaceRotationAdjust: set factor to 0.0292 +ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] + SubspaceRotationAdjust: set factor to 0.0321 +ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] + SubspaceRotationAdjust: set factor to 0.0359 +ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] + SubspaceRotationAdjust: set factor to 0.0437 +ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] + SubspaceRotationAdjust: set factor to 0.0533 +ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] + SubspaceRotationAdjust: set factor to 0.0564 +ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] + SubspaceRotationAdjust: set factor to 0.0509 +ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] + SubspaceRotationAdjust: set factor to 0.0514 +ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] + SubspaceRotationAdjust: set factor to 0.0555 +ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] + SubspaceRotationAdjust: set factor to 0.0594 +ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] + SubspaceRotationAdjust: set factor to 0.0661 +ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] + SubspaceRotationAdjust: set factor to 0.0892 +ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] + SubspaceRotationAdjust: set factor to 0.0821 +ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] + SubspaceRotationAdjust: set factor to 0.0675 +ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] + SubspaceRotationAdjust: set factor to 0.0993 +ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] + SubspaceRotationAdjust: set factor to 0.0673 +ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] + SubspaceRotationAdjust: set factor to 0.091 +ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] + SubspaceRotationAdjust: set factor to 0.0829 +ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] + SubspaceRotationAdjust: set factor to 0.0731 +ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] + SubspaceRotationAdjust: set factor to 0.0608 +ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] + SubspaceRotationAdjust: set factor to 0.0916 +ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] + SubspaceRotationAdjust: set factor to 0.0794 +ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] + SubspaceRotationAdjust: set factor to 0.0758 +ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] + SubspaceRotationAdjust: set factor to 0.1 +ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] + SubspaceRotationAdjust: set factor to 0.093 +ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] + SubspaceRotationAdjust: set factor to 0.102 +ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] + SubspaceRotationAdjust: set factor to 0.114 +ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] + SubspaceRotationAdjust: set factor to 0.092 +ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] + SubspaceRotationAdjust: set factor to 0.121 +ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] + SubspaceRotationAdjust: set factor to 0.143 +ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] + SubspaceRotationAdjust: set factor to 0.0956 +ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] + SubspaceRotationAdjust: set factor to 0.0738 +ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] + SubspaceRotationAdjust: set factor to 0.111 +ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] + SubspaceRotationAdjust: set factor to 0.101 +ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] + SubspaceRotationAdjust: set factor to 0.103 +ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] + SubspaceRotationAdjust: set factor to 0.105 +ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] + SubspaceRotationAdjust: set factor to 0.0948 +ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] + SubspaceRotationAdjust: set factor to 0.119 +ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] + SubspaceRotationAdjust: set factor to 0.0926 +ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] + SubspaceRotationAdjust: set factor to 0.13 +ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] + SubspaceRotationAdjust: set factor to 0.17 +ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] + SubspaceRotationAdjust: set factor to 0.163 +ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] + SubspaceRotationAdjust: set factor to 0.145 +ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] + SubspaceRotationAdjust: set factor to 0.218 +ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] + SubspaceRotationAdjust: set factor to 0.334 +ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] + SubspaceRotationAdjust: set factor to 0.308 +ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] + SubspaceRotationAdjust: set factor to 0.346 +ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] + SubspaceRotationAdjust: set factor to 0.351 +ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] + SubspaceRotationAdjust: set factor to 0.463 +ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] + SubspaceRotationAdjust: set factor to 0.284 +ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] + SubspaceRotationAdjust: set factor to 0.297 +ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] + SubspaceRotationAdjust: set factor to 0.253 +ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] + SubspaceRotationAdjust: set factor to 0.219 +ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] + SubspaceRotationAdjust: set factor to 0.204 +ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.068e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 +# coordination-number N 1.121 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120383 +EvdW_8 = -0.213095 + +# Ionic positions in cartesian coordinates: +ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 +ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 +ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 +ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 +ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 +ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 +ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 +ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 +ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 + +# Forces in Cartesian coordinates: +force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 +force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 +force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 +force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 +force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 +force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 +force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 +force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 +force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 +force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 +force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 +force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 +force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 +force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 +force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 +force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 +force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 +force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 +force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 +force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 +force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 +force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 +force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 +force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 +force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 +force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 +force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 +force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 +force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 +force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 +force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 +force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 +force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 +force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 +force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 +force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 +force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 +force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 +force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 +force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 +force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 + +# Energy components: + A_diel = -0.7320579393514058 + Eewald = 38794.1410491641290719 + EH = 39766.0375185524899280 + Eloc = -79629.2447557189589133 + Enl = -270.1594677016043988 + EvdW = -0.3334782106493844 + Exc = -796.7011054863980917 + Exc_core = 594.6257437730023412 + KE = 421.4606504893110923 + MuShift = -0.0074274603517292 +------------------------------------- + Etot = -1120.9133305383718380 + TS = 0.0014895137979732 +------------------------------------- + F = -1120.9148200521697163 + muN = -61.8522997709257680 +------------------------------------- + G = -1059.0625202812439056 + +IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 + +#--- Lowdin population analysis --- +# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 +# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 +# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.851 +# magnetic-moments N -0.004 + + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 +Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] +ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] + SubspaceRotationAdjust: set factor to 0.132 +ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] + SubspaceRotationAdjust: set factor to 0.0882 +ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] + SubspaceRotationAdjust: set factor to 0.0986 +ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] + SubspaceRotationAdjust: set factor to 0.0935 +ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] + SubspaceRotationAdjust: set factor to 0.0697 +ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] + SubspaceRotationAdjust: set factor to 0.0679 +ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] + SubspaceRotationAdjust: set factor to 0.0808 +ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] + SubspaceRotationAdjust: set factor to 0.0713 +ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] + SubspaceRotationAdjust: set factor to 0.0691 +ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] + SubspaceRotationAdjust: set factor to 0.0807 +ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] + SubspaceRotationAdjust: set factor to 0.0732 +ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] + SubspaceRotationAdjust: set factor to 0.087 +ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] + SubspaceRotationAdjust: set factor to 0.0894 +ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] + SubspaceRotationAdjust: set factor to 0.108 +ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] + SubspaceRotationAdjust: set factor to 0.106 +ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] + SubspaceRotationAdjust: set factor to 0.115 +ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] + SubspaceRotationAdjust: set factor to 0.104 +ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] + SubspaceRotationAdjust: set factor to 0.141 +ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] + SubspaceRotationAdjust: set factor to 0.089 +ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] + SubspaceRotationAdjust: set factor to 0.11 +ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.058e-07 + +Computing DFT-D3 correction: +# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120391 +EvdW_8 = -0.213109 + +# Ionic positions in cartesian coordinates: +ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 +ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 +ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 +ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 +ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 +ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 +ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 +ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 +ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 + +# Forces in Cartesian coordinates: +force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 +force C -0.000130693165026 0.000127341190726 0.000126405933288 1 +force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 +force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 +force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 +force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 +force C 0.000072840408546 0.000033277444893 0.000242279343374 1 +force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 +force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 +force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 +force C -0.000491147216625 0.000222379552207 0.000234470930230 1 +force C 0.000002243732279 0.000005204114622 0.000080387235671 1 +force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 +force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 +force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 +force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 +force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 +force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 +force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 +force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 +force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 +force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 +force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 +force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 +force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 +force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 +force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 +force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 +force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 +force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 +force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 +force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 +force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 +force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 +force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 +force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 +force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 +force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 +force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 +force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 +force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 + +# Energy components: + A_diel = -0.7286928900790074 + Eewald = 38795.9260681061714422 + EH = 39768.0231878057093127 + Eloc = -79633.0231477865454508 + Enl = -270.1594417408389290 + EvdW = -0.3334999611453632 + Exc = -796.7039564091730881 + Exc_core = 594.6257512163722367 + KE = 421.4674306582320469 + MuShift = -0.0074550707430036 +------------------------------------- + Etot = -1120.9137560720330384 + TS = 0.0014752725980177 +------------------------------------- + F = -1120.9152313446311382 + muN = -61.8526800538985171 +------------------------------------- + G = -1059.0625512907326993 + +IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 +# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 +# oxidation-state N -0.849 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 +Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] +ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] + SubspaceRotationAdjust: set factor to 0.0777 +ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] + SubspaceRotationAdjust: set factor to 0.0467 +ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] + SubspaceRotationAdjust: set factor to 0.0553 +ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] + SubspaceRotationAdjust: set factor to 0.0535 +ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] + SubspaceRotationAdjust: set factor to 0.0446 +ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] + SubspaceRotationAdjust: set factor to 0.0577 +ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] + SubspaceRotationAdjust: set factor to 0.045 +ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] + SubspaceRotationAdjust: set factor to 0.0603 +ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] + SubspaceRotationAdjust: set factor to 0.0575 +ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] + SubspaceRotationAdjust: set factor to 0.0707 +ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] + SubspaceRotationAdjust: set factor to 0.0627 +ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] + SubspaceRotationAdjust: set factor to 0.0812 +ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.171e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 +# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120394 +EvdW_8 = -0.213122 + +# Ionic positions in cartesian coordinates: +ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 +ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 +ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 +ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 +ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 +ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 +ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 +ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 +ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 + +# Forces in Cartesian coordinates: +force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 +force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 +force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 +force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 +force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 +force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 +force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 +force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 +force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 +force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 +force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 +force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 +force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 +force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 +force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 +force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 +force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 +force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 +force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 +force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 +force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 +force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 +force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 +force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 +force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 +force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 +force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 +force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 +force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 +force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 +force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 +force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 +force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 +force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 +force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 +force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 +force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 +force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 +force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 +force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 +force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 + +# Energy components: + A_diel = -0.7273669922087918 + Eewald = 38796.5298414231001516 + EH = 39768.5403526348891319 + Eloc = -79634.1450405560608488 + Enl = -270.1596273416523672 + EvdW = -0.3335161594042274 + Exc = -796.7037877430670960 + Exc_core = 594.6257629160249962 + KE = 421.4670822609709830 + MuShift = -0.0074532100896885 +------------------------------------- + Etot = -1120.9137527674886314 + TS = 0.0014711591013757 +------------------------------------- + F = -1120.9152239265899880 + muN = -61.8526544267798428 +------------------------------------- + G = -1059.0625694998102517 + +IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 +# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 +Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] +ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] + SubspaceRotationAdjust: set factor to 0.0548 +ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] + SubspaceRotationAdjust: set factor to 0.0358 +ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] + SubspaceRotationAdjust: set factor to 0.0435 +ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] + SubspaceRotationAdjust: set factor to 0.0478 +ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0572 +ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] + SubspaceRotationAdjust: set factor to 0.0687 +ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] + SubspaceRotationAdjust: set factor to 0.0802 +ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] + SubspaceRotationAdjust: set factor to 0.069 +ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] + SubspaceRotationAdjust: set factor to 0.048 +ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] + SubspaceRotationAdjust: set factor to 0.0696 +ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] + SubspaceRotationAdjust: set factor to 0.0518 +ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] + SubspaceRotationAdjust: set factor to 0.0907 +ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] + SubspaceRotationAdjust: set factor to 0.0778 +ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] + SubspaceRotationAdjust: set factor to 0.0776 +ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 +ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] + SubspaceRotationAdjust: set factor to 0.0531 +ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] + SubspaceRotationAdjust: set factor to 0.0441 +ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.125e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 +# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 +# coordination-number N 1.120 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120407 +EvdW_8 = -0.213174 + +# Ionic positions in cartesian coordinates: +ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 +ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 +ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 +ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 +ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 +ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 +ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 +ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 +ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 + +# Forces in Cartesian coordinates: +force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 +force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 +force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 +force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 +force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 +force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 +force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 +force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 +force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 +force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 +force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 +force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 +force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 +force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 +force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 +force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 +force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 +force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 +force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 +force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 +force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 +force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 +force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 +force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 +force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 +force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 +force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 +force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 +force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 +force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 +force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 +force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 +force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 +force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 +force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 +force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 +force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 +force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 +force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 +force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 +force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 + +# Energy components: + A_diel = -0.7278852361940140 + Eewald = 38799.9547770912613487 + EH = 39771.9116527662408771 + Eloc = -79640.9448731117008720 + Enl = -270.1609106229860231 + EvdW = -0.3335812705641850 + Exc = -796.7066589994444712 + Exc_core = 594.6257932052495789 + KE = 421.4754009793348359 + MuShift = -0.0074509218982978 +------------------------------------- + Etot = -1120.9137361206994683 + TS = 0.0014677993096100 +------------------------------------- + F = -1120.9152039200091622 + muN = -61.8526229111009940 +------------------------------------- + G = -1059.0625810089081824 + +IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 + +#--- Lowdin population analysis --- +# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 +# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 +Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] +ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] + SubspaceRotationAdjust: set factor to 0.0318 +ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] + SubspaceRotationAdjust: set factor to 0.0319 +ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] + SubspaceRotationAdjust: set factor to 0.0367 +ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] + SubspaceRotationAdjust: set factor to 0.042 +ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] + SubspaceRotationAdjust: set factor to 0.0488 +ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] + SubspaceRotationAdjust: set factor to 0.0579 +ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] + SubspaceRotationAdjust: set factor to 0.063 +ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] + SubspaceRotationAdjust: set factor to 0.0694 +ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] + SubspaceRotationAdjust: set factor to 0.0736 +ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] + SubspaceRotationAdjust: set factor to 0.0734 +ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] + SubspaceRotationAdjust: set factor to 0.0678 +ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] + SubspaceRotationAdjust: set factor to 0.0769 +ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] + SubspaceRotationAdjust: set factor to 0.0722 +ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] + SubspaceRotationAdjust: set factor to 0.0549 +ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.750e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120415 +EvdW_8 = -0.213203 + +# Ionic positions in cartesian coordinates: +ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 +ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 +ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 +ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 +ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 +ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 +ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 +ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 +ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 + +# Forces in Cartesian coordinates: +force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 +force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 +force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 +force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 +force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 +force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 +force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 +force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 +force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 +force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 +force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 +force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 +force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 +force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 +force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 +force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 +force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 +force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 +force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 +force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 +force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 +force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 +force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 +force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 +force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 +force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 +force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 +force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 +force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 +force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 +force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 +force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 +force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 +force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 +force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 +force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 +force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 +force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 +force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 +force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 +force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 + +# Energy components: + A_diel = -0.7278150050546144 + Eewald = 38802.1446665253170067 + EH = 39774.2292264261268429 + Eloc = -79645.4548552065243712 + Enl = -270.1617597387623277 + EvdW = -0.3336183495272870 + Exc = -796.7087024018451302 + Exc_core = 594.6258041871979003 + KE = 421.4806014929992557 + MuShift = -0.0074630668416212 +------------------------------------- + Etot = -1120.9139151369222418 + TS = 0.0014645869285871 +------------------------------------- + F = -1120.9153797238507195 + muN = -61.8527901856283577 +------------------------------------- + G = -1059.0625895382222552 + +IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 +# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 +# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 +Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] +ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] + SubspaceRotationAdjust: set factor to 0.0334 +ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] + SubspaceRotationAdjust: set factor to 0.0402 +ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] + SubspaceRotationAdjust: set factor to 0.0431 +ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] + SubspaceRotationAdjust: set factor to 0.0374 +ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] + SubspaceRotationAdjust: set factor to 0.0408 +ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] + SubspaceRotationAdjust: set factor to 0.0477 +ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] + SubspaceRotationAdjust: set factor to 0.0525 +ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] + SubspaceRotationAdjust: set factor to 0.0578 +ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] + SubspaceRotationAdjust: set factor to 0.0486 +ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] + SubspaceRotationAdjust: set factor to 0.0552 +ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] + SubspaceRotationAdjust: set factor to 0.0406 +ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 + FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] + SubspaceRotationAdjust: set factor to 0.0599 +ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 +ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.921e-09 + +Computing DFT-D3 correction: +# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 +# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 +# coordination-number N 1.119 +# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 +# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 +# diagonal-C6 N 22.04 +EvdW_6 = -0.120419 +EvdW_8 = -0.213217 + +# Ionic positions in cartesian coordinates: +ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 +ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 +ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 +ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 +ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 +ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 +ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 +ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 +ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 +ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 +ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 +ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 +ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 +ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 +ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 +ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 +ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 +ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 +ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 +ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 +ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 +ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 +ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 +ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 +ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 +ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 +ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 +ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 +ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 +ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 +ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 +ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 +ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 +ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 +ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 +ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 +ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 +ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 +ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 +ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 +ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 + +# Forces in Cartesian coordinates: +force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 +force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 +force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 +force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 +force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 +force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 +force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 +force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 +force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 +force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 +force C -0.000086146806251 0.000083844841309 0.000042051860206 1 +force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 +force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 +force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 +force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 +force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 +force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 +force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 +force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 +force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 +force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 +force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 +force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 +force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 +force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 +force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 +force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 +force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 +force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 +force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 +force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 +force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 +force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 +force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 +force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 +force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 +force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 +force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 +force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 +force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 +force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 + +# Energy components: + A_diel = -0.7269950599345385 + Eewald = 38803.1912795634780196 + EH = 39775.3166089357473538 + Eloc = -79647.5920994735934073 + Enl = -270.1618154209642739 + EvdW = -0.3336358293145684 + Exc = -796.7101488293942566 + Exc_core = 594.6258099922279143 + KE = 421.4844651353773770 + MuShift = -0.0074686521623701 +------------------------------------- + Etot = -1120.9139996385417817 + TS = 0.0014609776617570 +------------------------------------- + F = -1120.9154606162035179 + muN = -61.8528671132733550 +------------------------------------- + G = -1059.0625935029302127 + +IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 +# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 +# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 +# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 +# oxidation-state N -0.850 +# magnetic-moments N -0.005 + + +Dumping 'fillings' ... done +Dumping 'wfns' ... done +Dumping 'fluidState' ... done +Dumping 'ionpos' ... done +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'eigenvals' ... done +Dumping 'bandProjections' ... done +Dumping 'eigStats' ... + eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) + mu : -0.190000 + LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + HOMO-LUMO gap: +0.001225 + Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'kPts' ... done +End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) +Done! + +PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total +PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total +PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total +PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total +PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total +PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total +PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total +PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total +PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total +PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total +PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total +PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total +PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total +PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total +PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total +PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total +PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total +PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total +PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total +PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total +PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total +PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total +PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total + +MEMUSAGE: ColumnBundle 5.784960 GB +MEMUSAGE: complexScalarFieldTilde 0.014954 GB +MEMUSAGE: IndexArrays 0.030359 GB +MEMUSAGE: matrix 0.171459 GB +MEMUSAGE: misc 0.008798 GB +MEMUSAGE: RealKernel 0.003762 GB +MEMUSAGE: ScalarField 0.381317 GB +MEMUSAGE: ScalarFieldTilde 0.270287 GB +MEMUSAGE: Total 6.116683 GB diff --git a/tests/jdftx/io/example_files/example_latmin.out b/tests/jdftx/io/example_files/example_latmin.out new file mode 100644 index 0000000000..99da26b3f3 --- /dev/null +++ b/tests/jdftx/io/example_files/example_latmin.out @@ -0,0 +1,6576 @@ + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:32:22 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.41 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total +PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total +PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total +PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total +PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total +PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total +PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total +PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total +PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total +PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total +PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total +PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:37:49 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.35 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total +PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total +PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total +PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total +PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total +PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total +PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total +PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total +PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:40:38 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 + FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. + FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 + FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 + FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. + FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.58 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 + FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 + FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.829 +ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 + FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.47 +ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 + FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 + FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 + FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.358 +ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 + FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.296 +ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 + FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 + FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 + FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.225 +ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 + FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.251 +ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 + FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 + FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 + FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.24 +ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 + FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.227 +ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 + FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.252e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] +[ -5.05844e-09 1.50167e-06 1.80343e-09 ] +[ -6.45052e-10 1.80343e-09 3.63613e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 +ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 +ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 +ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 +ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 +ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 +force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 +force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 +force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 +force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 +force B 0.000000000089181 0.000010363745084 0.000001024576714 1 +force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 +force B -0.000000574721566 0.000020250944631 0.000000467978667 1 + +# Energy components: + Eewald = -214.7218140470664878 + EH = 28.5719961571363683 + Eloc = -40.0422816065842255 + Enl = -69.0116182477997597 + EvdW = -0.1193984275041179 + Exc = -90.7880416330360873 + Exc_core = 50.3731920977531473 + KE = 89.2072752081214304 +------------------------------------- + Etot = -246.5306904989797090 + TS = 0.0003221820062828 +------------------------------------- + F = -246.5310126809859810 + +LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.482 +ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 + FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.536 +ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.344e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.23038e-05 5.30331e-05 ] +[ 1.02631e-05 16.379 0.00198389 ] +[ 4.00334e-05 -0.00554623 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69267e-05 4.26059e-08 5.4331e-09 ] +[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] +[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] +[ -2.6207e-09 1.34129e-06 4.43056e-09 ] +[ 1.0734e-09 4.43056e-09 3.64521e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 +ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 +ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 +ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 +ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 +ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 +ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 +ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 +force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 +force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 +force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 +force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 +force B 0.000000010742381 0.000018141959634 0.000000704717162 1 +force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 +force B -0.000000135415601 0.000030436183407 0.000000606166842 1 + +# Energy components: + Eewald = -214.7216898800857336 + EH = 28.5720246970213658 + Eloc = -40.0424125527360886 + Enl = -69.0116613015474059 + EvdW = -0.1193984352710888 + Exc = -90.7880343709147866 + Exc_core = 50.3731921006565670 + KE = 89.2072892570580933 +------------------------------------- + Etot = -246.5306904858190364 + TS = 0.0003222593774852 +------------------------------------- + F = -246.5310127451965343 + +LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.432 +ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. + FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.572 +ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.121e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.476 +ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. + FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.402 +ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.224e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.398 +ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. + FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.660e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.141 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17788 -9.01146e-05 5.27979e-05 ] +[ 1.10908e-05 16.3779 0.00198263 ] +[ 3.9782e-05 -0.00554927 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] +[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] +[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] +[ -3.48519e-10 8.84741e-07 2.56347e-09 ] +[ -8.31675e-11 2.56347e-09 3.82394e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 +ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 +ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 +ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 +ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 +ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 +ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 +ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 +force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 +force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 +force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 +force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 +force B -0.000000031387175 0.000031700277010 0.000000469458753 1 +force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 +force B -0.000000011657485 0.000029786323842 0.000000316939952 1 + +# Energy components: + Eewald = -214.7214053684233193 + EH = 28.5722945818389888 + Eloc = -40.0429311051848984 + Enl = -69.0116809815140186 + EvdW = -0.1193990991094699 + Exc = -90.7880224653361978 + Exc_core = 50.3731921286497411 + KE = 89.2072622415116001 +------------------------------------- + Etot = -246.5306900675675479 + TS = 0.0003228234624111 +------------------------------------- + F = -246.5310128910299454 + +LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000424 + Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total +PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total +PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total +PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total +PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total +PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total +PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total +PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total +PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total +PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total +PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total +PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total +PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total +PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:43:47 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.45 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.38 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) +Done! + +PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total +PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total +PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total +PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total +PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total +PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total +PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total +PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total +PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total +PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total +PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total +PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total +PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:49:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.37 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 + FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. + FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 + FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 + FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.33 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 + FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 + FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] + SubspaceRotationAdjust: set factor to 0.841 +ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 + FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.478 +ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 + FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.633 +ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 + FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] + SubspaceRotationAdjust: set factor to 0.472 +ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 + FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 + FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.301 +ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 + FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 + FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.277 +ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 + FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.228 +ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 + FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 + FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.247 +ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 + FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.221 +ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 + FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 + FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 + FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.211 +ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.253e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.141 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] +[ -6.41098e-09 1.45825e-06 2.00374e-09 ] +[ -6.69102e-10 2.00374e-09 3.8511e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 +ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 +ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 +ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 +ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 +ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 +ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 +ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 +force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 +force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 +force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 +force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 +force B 0.000000085971737 0.000013472465021 0.000001056423195 1 +force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 +force B -0.000000562072825 0.000022763855358 0.000000476620699 1 + +# Energy components: + Eewald = -214.7218133465404719 + EH = 28.5719821363679074 + Eloc = -40.0422788731164871 + Enl = -69.0116155939734028 + EvdW = -0.1193983763632689 + Exc = -90.7880445741663777 + Exc_core = 50.3731920966065800 + KE = 89.2072859955260355 +------------------------------------- + Etot = -246.5306905356595166 + TS = 0.0003221440811065 +------------------------------------- + F = -246.5310126797406269 + +LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.486 +ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 + FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.532 +ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 9.112e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.21172e-05 5.30343e-05 ] +[ 1.03334e-05 16.379 0.00198388 ] +[ 4.00347e-05 -0.00554626 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.68814e-05 5.3998e-08 5.63567e-09 ] +[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] +[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] +[ -1.85786e-09 1.30737e-06 3.7845e-09 ] +[ 1.10722e-09 3.7845e-09 3.82102e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 +ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 +ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 +ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 +ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 +ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 +ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 +ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 +force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 +force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 +force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 +force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 +force B 0.000000058602828 0.000019442425998 0.000000706656121 1 +force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 +force B -0.000000121099534 0.000032494751250 0.000000606366784 1 + +# Energy components: + Eewald = -214.7216796649045989 + EH = 28.5720158669753523 + Eloc = -40.0424218163100107 + Enl = -69.0116594598001143 + EvdW = -0.1193983747438246 + Exc = -90.7880363943404518 + Exc_core = 50.3731920992418409 + KE = 89.2072972204708208 +------------------------------------- + Etot = -246.5306905234109536 + TS = 0.0003222189692792 +------------------------------------- + F = -246.5310127423802271 + +LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.436 +ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. + FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.151e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.468 +ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. + FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.366 +ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 4.698e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17767 -9.10283e-05 5.2906e-05 ] +[ 1.07453e-05 16.3784 0.00198326 ] +[ 3.98974e-05 -0.00554772 5.9056 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] +[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] +[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.46256e-06 3.75276e-09 3.08618e-10 ] +[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] +[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 +ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 +ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 +ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 +ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 +ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 +ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 +ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 +force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 +force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 +force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 +force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 +force B -0.000000035898865 0.000018679196684 0.000000548013621 1 +force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 +force B -0.000000053106982 0.000033415661423 0.000000404370216 1 + +# Energy components: + Eewald = -214.7214968475309149 + EH = 28.5721729765075310 + Eloc = -40.0427379266944783 + Enl = -69.0116664164920621 + EvdW = -0.1193987315299138 + Exc = -90.7880267291989611 + Exc_core = 50.3731921145666703 + KE = 89.2072712989468783 +------------------------------------- + Etot = -246.5306902614253204 + TS = 0.0003225696084568 +------------------------------------- + F = -246.5310128310337632 + +LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704400 + LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000400 + Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total +PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total +PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total +PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total +PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total +PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total +PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total +PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total +PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total +PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total +PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total +PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total +PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total +PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total +PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total +PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:52:05 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.49 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.177277000000000 -0.000093000000000 0.000053000000000 \ + 0.000010000000000 16.379166000000001 0.001984000000000 \ + 0.000040000000000 -0.005546000000000 5.905678000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 +G = +[ 1.01714 5.7722e-06 -9.13022e-06 ] +[ -6.20165e-07 0.383608 -0.000128872 ] +[ -6.88985e-06 0.000360245 1.06392 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2552.107 , ideal nbasis = 2552.688 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0637 -0.000186 0.000371 ] +[ 6e-05 32.7583 0.013888 ] +[ 0.00024 -0.011092 41.3397 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376008 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] +LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] +LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] +LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 + FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] +LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. + FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] +LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 + FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] +LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 + FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] +LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. + FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 40.91 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] +ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 + FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 + FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] + SubspaceRotationAdjust: set factor to 0.822 +ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 + FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] + SubspaceRotationAdjust: set factor to 0.465 +ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. + FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] + SubspaceRotationAdjust: set factor to 0.63 +ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 + FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] + SubspaceRotationAdjust: set factor to 0.469 +ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 + FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] + SubspaceRotationAdjust: set factor to 0.357 +ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 + FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] + SubspaceRotationAdjust: set factor to 0.292 +ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 + FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] + SubspaceRotationAdjust: set factor to 0.248 +ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 + FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 + FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 + FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 + FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 + FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 + FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] + SubspaceRotationAdjust: set factor to 0.241 +ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 + FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.226 +ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 + FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.216 +ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.249e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17728 -9.3e-05 5.3e-05 ] +[ 1e-05 16.3792 0.001984 ] +[ 4e-05 -0.005546 5.90568 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] +[ -3.95354e-09 1.54487e-06 1.20787e-09 ] +[ -6.25166e-10 1.20787e-09 3.41483e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 +ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 +ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 +ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 +ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 +ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 +ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 +ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 +force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 +force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 +force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 +force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 +force B 0.000000006356690 0.000007101282325 0.000000881417089 1 +force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 +force B -0.000000542136310 0.000017655728352 0.000000354083051 1 + +# Energy components: + Eewald = -214.7218150888479329 + EH = 28.5720094990194511 + Eloc = -40.0422840946638345 + Enl = -69.0116202633650175 + EvdW = -0.1193984755565007 + Exc = -90.7880388249910055 + Exc_core = 50.3731920987926003 + KE = 89.2072646863605172 +------------------------------------- + Etot = -246.5306904632517444 + TS = 0.0003222188807289 +------------------------------------- + F = -246.5310126821324843 + +LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.479 +ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 + FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.559 +ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.159e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043401 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17738 -9.24562e-05 5.30321e-05 ] +[ 1.02056e-05 16.379 0.00198391 ] +[ 4.00324e-05 -0.00554615 5.90566 ] +unit cell volume = 597.529 + +# Strain tensor in Cartesian coordinates: +[ 1.69857e-05 3.32996e-08 5.26561e-09 ] +[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] +[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] +[ -3.82604e-09 1.37517e-06 5.64985e-09 ] +[ 1.04119e-09 5.64985e-09 3.46144e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 +ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 +ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 +ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 +ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 +ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 +ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 +ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 +force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 +force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 +force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 +force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 +force B 0.000000061557964 0.000017089166952 0.000000623707019 1 +force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 +force B -0.000000158771652 0.000027959007599 0.000000540790670 1 + +# Energy components: + Eewald = -214.7216988997853093 + EH = 28.5720336156608710 + Eloc = -40.0424045277521330 + Enl = -69.0116629502477252 + EvdW = -0.1193984904923919 + Exc = -90.7880322974790488 + Exc_core = 50.3731921019174749 + KE = 89.2072809991999378 +------------------------------------- + Etot = -246.5306904489783051 + TS = 0.0003222985846747 +------------------------------------- + F = -246.5310127475629827 + +LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.391 +ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. + FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.535 +ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.401e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075998 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.383 +ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. + FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.453 +ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.255e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.389 +ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. + FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.375 +ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.014e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075999 +# Lattice vectors: +R = +[ 6.17791 -8.93992e-05 5.27852e-05 ] +[ 1.13607e-05 16.3778 0.00198228 ] +[ 3.97683e-05 -0.00555021 5.90556 ] +unit cell volume = 597.53 + +# Strain tensor in Cartesian coordinates: +[ 0.000102924 2.20413e-07 -3.73735e-08 ] +[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] +[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] +[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] +[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 +ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 +ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 +ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 +ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 +ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 +ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 +ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 +force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 +force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 +force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 +force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 +force B -0.000000027740062 0.000037827991177 0.000000499947470 1 +force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 +force B 0.000000020718327 0.000029101593897 0.000000322650259 1 + +# Energy components: + Eewald = -214.7214222899662559 + EH = 28.5723069202201891 + Eloc = -40.0429216846552762 + Enl = -69.0116827639429999 + EvdW = -0.1193992083073895 + Exc = -90.7880219267241415 + Exc_core = 50.3731921321150651 + KE = 89.2072588085694207 +------------------------------------- + Etot = -246.5306900126914229 + TS = 0.0003228886105675 +------------------------------------- + F = -246.5310129013019775 + +LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) + mu : +0.704398 + LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) + HOMO-LUMO gap: +0.000423 + Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) +Done! + +PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total +PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total +PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total +PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total +PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total +PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total +PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total +PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total +PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total +PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total +PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total +PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total +PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total +PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total +PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total +PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total +PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total +PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total +PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total +PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total + +MEMUSAGE: ColumnBundle 1.120761 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006389 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.163064 GB + +*************** JDFTx 1.7.0 (git hash 12396ea5) *************** + +Start date and time: Fri Mar 8 17:55:15 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out +Running on hosts (process indices): nid001569 (0) +Divided in process groups (process indices): 0 (0) +gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' +gpuInit: Selected device 0 +Resource initialization completed at t[s]: 0.44 +Run totals: 1 processes, 16 threads, 1 GPUs +Memory pool size: 36000 MB (per process) + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +converge-empty-states yes +coords-type Cartesian +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name $VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-n-bands 42 +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr (null) lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +initial-state $VAR +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 2 7 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.168436000000000 -0.000059000000000 0.000053000000000 \ + 0.000023000000000 16.427467000000000 0.001924000000000 \ + 0.000040000000000 -0.005724000000000 5.902588000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 76 28 ] +Chosen fftbox size, S = [ 28 80 28 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 +G = +[ 1.0186 3.65517e-06 -9.14734e-06 ] +[ -1.42533e-06 0.38248 -0.000124673 ] +[ -6.90414e-06 0.000370908 1.06448 ] +Minimum fftbox size, Smin = [ 28 68 24 ] +Chosen fftbox size, S = [ 28 70 24 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': + Title: Ta. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -70.583193. 13 valence electrons in orbitals: + |500> occupation: 2 eigenvalue: -2.682396 + |510> occupation: 6 eigenvalue: -1.447928 + |520> occupation: 3 eigenvalue: -0.131987 + |600> occupation: 2 eigenvalue: -0.199982 + |610> occupation: 0 eigenvalue: -0.051129 + lMax: 3 lLocal: 3 QijEcut: 5 + 7 projectors sampled on a log grid with 667 points: + l: 0 eig: -2.682397 rCut: 1.4 + l: 0 eig: -0.199983 rCut: 1.4 + l: 1 eig: -1.447928 rCut: 1.5 + l: 1 eig: -0.051130 rCut: 1.5 + l: 2 eig: -0.131987 rCut: 1.7 + l: 2 eig: 0.150000 rCut: 1.7 + l: 3 eig: 0.250000 rCut: 2.3 + Partial core density with radius 1.2 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 2.30 bohrs. + +Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': + Title: B. Created by USPP 7.3.6 on 8-4-15 + Reference state energy: -2.950027. 3 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.346865 + |210> occupation: 1 eigenvalue: -0.132618 + lMax: 1 lLocal: 2 QijEcut: 6 + 4 projectors sampled on a log grid with 559 points: + l: 0 eig: -0.346865 rCut: 1.25 + l: 0 eig: -0.500000 rCut: 1.25 + l: 1 eig: -0.346865 rCut: 1.25 + l: 1 eig: -1.000000 rCut: 1.25 + Partial core density with radius 0.9 + Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 8 total atoms. + +Folded 1 k-points by 6x2x7 to 84 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 64.000000 nBands: 42 nStates: 168 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 2554.726 , ideal nbasis = 2555.213 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 6 0 0 ] +[ 0 2 0 ] +[ 0 0 7 ] +Supercell lattice vectors: +[ 37.0106 -0.000118 0.000371 ] +[ 0.000138 32.8549 0.013468 ] +[ 0.00024 -0.011448 41.3181 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] + B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.376792 bohr. +Real space sum over 847 unit cells with max indices [ 5 3 5 ] +Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +---------- Allocating electronic variables ---------- +Reading eigenvalues from 'eigenvals'. +Initializing wave functions: linear combination of atomic orbitals +Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) +B pseudo-atom occupations: s ( 2 ) p ( 1 ) + FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] +LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] +LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] +LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 + FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] +LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. + FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] +LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 + FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] +LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 + FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] +LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 + FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] +LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 + FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 42.07 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] +ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 + FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 + FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] + SubspaceRotationAdjust: set factor to 1.03 +ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 + FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] + SubspaceRotationAdjust: set factor to 1.02 +ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 + FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] + SubspaceRotationAdjust: set factor to 0.665 +ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 + FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] + SubspaceRotationAdjust: set factor to 0.555 +ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 + FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] + SubspaceRotationAdjust: set factor to 0.422 +ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 + FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 + FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.386 +ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 + FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 + FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] + SubspaceRotationAdjust: set factor to 0.322 +ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 + FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] + SubspaceRotationAdjust: set factor to 0.317 +ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 + FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 + FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] + SubspaceRotationAdjust: set factor to 0.269 +ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 + FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] + SubspaceRotationAdjust: set factor to 0.258 +ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 + FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 + FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] + SubspaceRotationAdjust: set factor to 0.222 +ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 + FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] + SubspaceRotationAdjust: set factor to 0.208 +ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.620e-04 + +Computing DFT-D3 correction: +# coordination-number Ta 15.836 15.835 15.835 15.836 +# coordination-number B 8.136 8.136 8.136 8.136 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043366 +EvdW_8 = -0.075888 +# Lattice vectors: +R = +[ 6.16844 -5.9e-05 5.3e-05 ] +[ 2.3e-05 16.4275 0.001924 ] +[ 4e-05 -0.005724 5.90259 ] +unit cell volume = 598.12 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.69853e-06 5.59557e-09 1.41959e-09 ] +[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] +[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 +ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 +ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 +ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 +ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 +ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 +ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 +ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 + +# Forces in Cartesian coordinates: +force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 +force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 +force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 +force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 +force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 +force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 +force B -0.000000498752112 0.000012643289756 0.000014335980866 1 +force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 + +# Energy components: + Eewald = -214.6559882144248945 + EH = 28.5857387723713110 + Eloc = -40.1186842665999635 + Enl = -69.0084493129606642 + EvdW = -0.1192533377321287 + Exc = -90.7845534796796727 + Exc_core = 50.3731883713289008 + KE = 89.1972709081141488 +------------------------------------- + Etot = -246.5307305595829348 + TS = 0.0002773406577414 +------------------------------------- + F = -246.5310079002406667 + +LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] +ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.206 +ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 + FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.265 +ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 + FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.872e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.838 15.838 15.838 +# coordination-number B 8.138 8.138 8.138 8.138 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043377 +EvdW_8 = -0.075910 +# Lattice vectors: +R = +[ 6.16852 -5.97753e-05 5.29301e-05 ] +[ 2.27018e-05 16.4222 0.00192945 ] +[ 3.9928e-05 -0.00570738 5.90285 ] +unit cell volume = 597.963 + +# Strain tensor in Cartesian coordinates: +[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] +[ -4.71455e-08 -0.000321784 1.02767e-06 ] +[ -1.19608e-08 1.02767e-06 4.51425e-05 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.16235e-06 9.72711e-09 1.51381e-09 ] +[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] +[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 +ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 +ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 +ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 +ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 +ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 +ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 +ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 + +# Forces in Cartesian coordinates: +force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 +force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 +force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 +force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 +force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 +force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 +force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 +force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 + +# Energy components: + Eewald = -214.6743936804575981 + EH = 28.5801907094721130 + Eloc = -40.0962401542189326 + Enl = -69.0092234326302361 + EvdW = -0.1192864126888177 + Exc = -90.7856829553995226 + Exc_core = 50.3731891548009116 + KE = 89.2007106048843070 +------------------------------------- + Etot = -246.5307361662377730 + TS = 0.0002786021341825 +------------------------------------- + F = -246.5310147683719606 + +LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 +0.000 +0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.262 +ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 + FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.299 +ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 + FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.324 +ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 + FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 + FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.205 +ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 + FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.217 +ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.174e-07 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.144 8.144 8.143 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043408 +EvdW_8 = -0.075975 +# Lattice vectors: +R = +[ 6.16918 -6.51258e-05 5.26355e-05 ] +[ 2.06706e-05 16.405 0.00194807 ] +[ 3.96224e-05 -0.00565097 5.90392 ] +unit cell volume = 597.507 + +# Strain tensor in Cartesian coordinates: +[ 0.000120098 -3.72492e-07 -6.27023e-08 ] +[ -3.72547e-07 -0.00137066 4.52454e-06 ] +[ -6.27015e-08 4.52452e-06 0.00022642 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -8.3604e-06 1.42182e-08 2.80363e-10 ] +[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] +[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 +ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 +ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 +ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 +ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 +ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 +ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 +ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 + +# Forces in Cartesian coordinates: +force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 +force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 +force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 +force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 +force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 +force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 +force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 +force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 + +# Energy components: + Eewald = -214.7276638602018579 + EH = 28.5647245912874865 + Eloc = -40.0317091353307788 + Enl = -69.0113097172592518 + EvdW = -0.1193834118021602 + Exc = -90.7888963153276904 + Exc_core = 50.3731914824034703 + KE = 89.2103061367852916 +------------------------------------- + Etot = -246.5307402294455414 + TS = 0.0002890988010826 +------------------------------------- + F = -246.5310293282466318 + +LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 +0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 + FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.306 +ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 + FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.268 +ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 + FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 + FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.191 +ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 + FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 + FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 6.532e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.845 15.845 15.845 15.845 +# coordination-number B 8.143 8.143 8.144 8.144 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043410 +EvdW_8 = -0.075988 +# Lattice vectors: +R = +[ 6.17151 -7.61423e-05 5.25274e-05 ] +[ 1.65228e-05 16.3936 0.00196136 ] +[ 3.94998e-05 -0.00561167 5.90538 ] +unit cell volume = 597.466 + +# Strain tensor in Cartesian coordinates: +[ 0.000498951 -1.04175e-06 -8.4205e-08 ] +[ -1.0424e-06 -0.00206386 7.0028e-06 ] +[ -8.41915e-08 7.00307e-06 0.000473185 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] +[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] +[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 +ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 +ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 +ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 +ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 +ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 +ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 +ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 +force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 +force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 +force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 +force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 +force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 +force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 +force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 + +# Energy components: + Eewald = -214.7312629602534173 + EH = 28.5655380437543300 + Eloc = -40.0285694974605377 + Enl = -69.0117058129617078 + EvdW = -0.1193978908337048 + Exc = -90.7889608782997755 + Exc_core = 50.3731919376023782 + KE = 89.2104335455247650 +------------------------------------- + Etot = -246.5307335129276112 + TS = 0.0003027488631822 +------------------------------------- + F = -246.5310362617908027 + +LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 +0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.214 +ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 + FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.27 +ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 + FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.327 +ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 + FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.343 +ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 + FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 + FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.273 +ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 + FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.238 +ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 + FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.252 +ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 7.189e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.844 15.844 15.844 15.844 +# coordination-number B 8.141 8.142 8.142 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043405 +EvdW_8 = -0.075998 +# Lattice vectors: +R = +[ 6.17576 -9.47374e-05 5.29299e-05 ] +[ 9.52926e-06 16.3804 0.0019841 ] +[ 3.98907e-05 -0.00554499 5.90623 ] +unit cell volume = 597.483 + +# Strain tensor in Cartesian coordinates: +[ 0.00118728 -2.17121e-06 -2.18338e-08 ] +[ -2.17321e-06 -0.00286467 1.11158e-05 ] +[ -2.17693e-08 1.11123e-05 0.00061781 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] +[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] +[ -6.49216e-10 1.28872e-09 1.41337e-06 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 +ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 +ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 +ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 +ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 +ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 +ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 +ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 +force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 +force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 +force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 +force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 +force B -0.000000168951475 0.000163248276740 0.000001274162211 1 +force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 +force B -0.000000123370772 0.000119498543090 0.000000893930426 1 + +# Energy components: + Eewald = -214.7276557127735828 + EH = 28.5694583224511760 + Eloc = -40.0346304300992202 + Enl = -69.0119383413610450 + EvdW = -0.1194033767426411 + Exc = -90.7884592491663085 + Exc_core = 50.3731921848171353 + KE = 89.2087147320197289 +------------------------------------- + Etot = -246.5307218708547623 + TS = 0.0003198235337484 +------------------------------------- + F = -246.5310416943885059 + +LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 +# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B +0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.229 +ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 + FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.243 +ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 + FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.287 +ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 + FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 + FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.223 +ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 + FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.201 +ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 + FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.22 +ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 + FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 8.448e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.838 15.841 15.840 15.837 +# coordination-number B 8.140 8.135 8.134 8.139 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043386 +EvdW_8 = -0.075993 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.23 +ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 + FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 + FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.285 +ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 + FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.328 +ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 + FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.316 +ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 + FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.233 +ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 + FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.189 +ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 1.264e-08 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.842 +# coordination-number B 8.141 8.140 8.140 8.140 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17686 -9.56645e-05 5.31532e-05 ] +[ 9.18629e-06 16.3807 0.00198391 ] +[ 4.01104e-05 -0.00554504 5.90563 ] +unit cell volume = 597.539 + +# Strain tensor in Cartesian coordinates: +[ 0.00136503 -2.227e-06 1.44186e-08 ] +[ -2.22888e-06 -0.00284668 1.1078e-05 ] +[ 1.45105e-08 1.10732e-05 0.000515328 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] +[ -9.71227e-09 2.26493e-06 8.18843e-09 ] +[ -3.79561e-12 8.18843e-09 1.47689e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 +ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 +ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 +ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 +ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 +ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 +ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 +ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 + +# Forces in Cartesian coordinates: +force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 +force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 +force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 +force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 +force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 +force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 +force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 +force B -0.000000089307516 0.000001544869166 0.000000617721082 1 + +# Energy components: + Eewald = -214.7206562776039220 + EH = 28.5724130347543586 + Eloc = -40.0437031895604250 + Enl = -69.0118005584411947 + EvdW = -0.1193967998711261 + Exc = -90.7879399785789900 + Exc_core = 50.3731920550980874 + KE = 89.2071716495628095 +------------------------------------- + Etot = -246.5307200646404056 + TS = 0.0003221092391512 +------------------------------------- + F = -246.5310421738795696 + +LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 -0.000 -0.000 + + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] +ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 + FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. + FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.259 +ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 + FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.32 +ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.926e-09 + +Computing DFT-D3 correction: +# coordination-number Ta 15.843 15.843 15.843 15.843 +# coordination-number B 8.140 8.140 8.140 8.141 +# diagonal-C6 Ta 458.77 458.77 458.77 458.77 +# diagonal-C6 B 28.03 28.03 28.03 28.03 +EvdW_6 = -0.043400 +EvdW_8 = -0.075997 +# Lattice vectors: +R = +[ 6.17729 -9.26838e-05 5.31591e-05 ] +[ 1.0312e-05 16.3792 0.00198354 ] +[ 4.01127e-05 -0.00554565 5.90569 ] +unit cell volume = 597.533 + +# Strain tensor in Cartesian coordinates: +[ 0.00143485 -2.0453e-06 1.47345e-08 ] +[ -2.04605e-06 -0.00293691 1.10436e-05 ] +[ 1.4824e-08 1.10401e-05 0.000525671 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] +[ 7.93739e-10 6.9017e-07 1.08661e-09 ] +[ -1.62258e-10 1.08661e-09 5.39158e-07 ] + +# Ionic positions in cartesian coordinates: +ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 +ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 +ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 +ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 +ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 +ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 +ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 +ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 + +# Forces in Cartesian coordinates: +force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 +force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 +force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 +force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 +force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 +force B -0.000000098985029 0.000013808836491 0.000001032481242 1 +force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 +force B -0.000000111982816 0.000022360524564 0.000000768153612 1 + +# Energy components: + Eewald = -214.7213057123609019 + EH = 28.5721759138337354 + Eloc = -40.0429414587348518 + Enl = -69.0117974720974559 + EvdW = -0.1193974825667439 + Exc = -90.7880124097588208 + Exc_core = 50.3731920760956626 + KE = 89.2073662863590755 +------------------------------------- + Etot = -246.5307202592302644 + TS = 0.0003221374940495 +------------------------------------- + F = -246.5310423967243025 + +LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 +LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + +#--- Lowdin population analysis --- +# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 +# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 +# oxidation-state B -0.034 -0.034 -0.034 -0.034 +# magnetic-moments B -0.000 -0.000 +0.000 -0.000 + + +Dumping 'force' ... done +Dumping 'n_up' ... done +Dumping 'n_dn' ... done +Dumping 'tau_up' ... done +Dumping 'tau_dn' ... done +Dumping 'd_tot' ... done +Dumping 'eigenvals' ... done +Dumping 'eigStats' ... + eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) + mu : +0.704399 + LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) + eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) + HOMO-LUMO gap: +0.000362 + Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) +Dumping 'Ecomponents' ... done +Dumping 'dosUp' ... done. +Dumping 'dosDn' ... done. +End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) +Done! + +PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total +PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total +PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total +PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total +PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total +PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total +PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total +PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total +PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total +PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total +PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total +PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total +PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total +PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total +PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total +PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total +PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total +PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total +PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total +PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total +PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total +PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total +PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total + +MEMUSAGE: ColumnBundle 1.121902 GB +MEMUSAGE: complexScalarFieldTilde 0.000701 GB +MEMUSAGE: IndexArrays 0.006395 GB +MEMUSAGE: matrix 0.123463 GB +MEMUSAGE: misc 0.002022 GB +MEMUSAGE: ScalarField 0.012617 GB +MEMUSAGE: ScalarFieldTilde 0.007510 GB +MEMUSAGE: Total 1.164226 GB From 63fc9bf2bea736e7060e0e6fe14b730db0421705 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 22:01:19 -0600 Subject: [PATCH 079/203] Satisfied for now --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 28 ++++--- src/atomate2/jdftx/io/JMinSettings.py | 20 ++--- tests/jdftx/io/test_JDFTXOutfile.py | 89 +++++++++++++++------- 3 files changed, 90 insertions(+), 47 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 26a5809e20..3eaf9bd594 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -886,18 +886,22 @@ def _set_lattice_vars(self, text: list[str]) -> None: text: list[str] output of read_file for out file ''' - lines = find_all_key('R =', text) - line = lines[0] - lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - self.lattice_initial = lattice_initial.copy() - templines = find_all_key('LatticeMinimize', text) - if len(templines) > 0: - line = templines[-1] - lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - self.lattice_final = lattice_final.copy() - self.lattice = lattice_final.copy() - else: - self.lattice = lattice_initial.copy() + self.lattice_initial = self.jstrucs[0].lattice.matrix + self.lattice_final = self.jstrucs[-1].lattice.matrix + self.lattice = self.lattice_final.copy() + # This block was throwing errors + # lines = find_all_key('R =', text) + # line = lines[0] + # lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr + # self.lattice_initial = lattice_initial.copy() + # templines = find_all_key('LatticeMinimize', text) + # if len(templines) > 0: + # line = templines[-1] + # lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr + # self.lattice_final = lattice_final.copy() + # self.lattice = lattice_final.copy() + # else: + # self.lattice = lattice_initial.copy() self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5 diff --git a/src/atomate2/jdftx/io/JMinSettings.py b/src/atomate2/jdftx/io/JMinSettings.py index f48bf8cc49..4f08a7037a 100644 --- a/src/atomate2/jdftx/io/JMinSettings.py +++ b/src/atomate2/jdftx/io/JMinSettings.py @@ -22,6 +22,7 @@ class JMinSettings(): wolfeEnergy: float = None wolfeGradient: float = None fdTest: bool = None + maxThreshold: bool = None # start_flag: str = None @@ -30,7 +31,7 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None): + wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): self.dirUpdateScheme = self._assign_type(dirUpdateScheme, str) self.linminMethod = self._assign_type(linminMethod, str) self.nIterations = self._assign_type(nIterations, int) @@ -47,6 +48,7 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, self.wolfeEnergy = self._assign_type(wolfeEnergy, float) self.wolfeGradient = self._assign_type(wolfeGradient, float) self.fdTest = self._assign_type(fdTest, bool) + self.maxThreshold = self._assign_type(maxThreshold, bool) def _assign_type(self, val: Optional[str], val_type: Callable[[str], Union[float, int, str]]) -> Optional[Union[float, int, str]]: if val is None: @@ -69,14 +71,14 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None): + wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest) + fdTest=fdTest, maxThreshold=maxThreshold) @dataclass @@ -93,14 +95,14 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None): + wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest) + fdTest=fdTest, maxThreshold=maxThreshold) @dataclass @@ -117,14 +119,14 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None): + wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest) + fdTest=fdTest, maxThreshold=maxThreshold) @dataclass @@ -141,11 +143,11 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None): + wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, nIterations=nIterations, history=history, knormThreshold=knormThreshold, energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest) \ No newline at end of file + fdTest=fdTest, maxThreshold=maxThreshold) \ No newline at end of file diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index 451e18a389..23fc1a30fe 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -36,42 +36,78 @@ "Eloc": 29663.3545152997867262*Ha_to_eV, "EH": -15284.4385436602351547*Ha_to_eV, "Eewald": -16901.4696647211094387*Ha_to_eV, + "nSlices": 1 } example_latmin_known = { - "Nspin": 1, - "spintype": None, + "Nspin": 2, + "spintype": "z-spin", "broadening_type": "Fermi", "broadening": 0.001, - "truncation_type": "slab", - "pwcut": 30*Ha_to_eV, - "fftgrid": (54, 54, 224), + "truncation_type": None, + "pwcut": 20*Ha_to_eV, + "fftgrid": (28, 80, 28), "kgrid": (6, 2, 7), - "Emin": -3.836283*Ha_to_eV, - "HOMO": -0.212435*Ha_to_eV, - "EFermi": -0.209509*Ha_to_eV, - "LUMO": -0.209424*Ha_to_eV, - "Emax": 0.113409*Ha_to_eV, - "Egap": 0.003011*Ha_to_eV, + "Emin": -1.780949*Ha_to_eV, + "HOMO": 0.704289*Ha_to_eV, + "EFermi": 0.704399*Ha_to_eV, + "LUMO": 0.704651*Ha_to_eV, + "Emax": 0.949497*Ha_to_eV, + "Egap": 0.000362*Ha_to_eV, "is_metal": True, "fluid": None, - "total_electrons": 288.0, + "total_electrons": 64.0, "Nbands": 42, "Nat": 8, - "F": -1940.762261217305650*Ha_to_eV, - "TS": -0.0001776512106456*Ha_to_eV, - "Etot": -1940.7624388685162558*Ha_to_eV, - "KE": 593.1822417205943339*Ha_to_eV, - "Exc": -185.5577583222759870*Ha_to_eV, - "Epulay": 0.0000125227478554*Ha_to_eV, - "Enl": 174.1667582919756114*Ha_to_eV, - "Eloc": 29663.3545152997867262*Ha_to_eV, - "EH": -15284.4385436602351547*Ha_to_eV, - "Eewald": -16901.4696647211094387*Ha_to_eV, + "F": -246.5310423967243025*Ha_to_eV, + "TS": 0.0003221374940495*Ha_to_eV, + "Etot": -246.5307202592302644*Ha_to_eV, + "KE": 89.2073662863590755*Ha_to_eV, + "Exc": -90.7880124097588208*Ha_to_eV, + "Enl": -69.0117974720974559*Ha_to_eV, + "Eloc": -40.0429414587348518*Ha_to_eV, + "EH": 28.5721759138337354*Ha_to_eV, + "Eewald": -214.7213057123609019*Ha_to_eV, + "nSlices": 7 } -@pytest.mark.parametrize("filename,known", [(ex_files_dir / Path("example_sp.out"), - example_sp_known)] +example_ionmin_known = { + "Nspin": 2, + "spintype": "z-spin", + "broadening_type": "Fermi", + "broadening": 0.001, + "truncation_type": "slab", + "pwcut": 25*Ha_to_eV, + "fftgrid": (56, 56, 320), + "kgrid": (4, 4, 1), + "Emin": -2.488051*Ha_to_eV, + "HOMO": -0.190949*Ha_to_eV, + "EFermi": -0.190000*Ha_to_eV, + "LUMO": -0.189724*Ha_to_eV, + "Emax": -0.042437*Ha_to_eV, + "Egap": 0.001225*Ha_to_eV, + "is_metal": False, # Oh god oh god oh god + "fluid": "LinearPCM", + "total_electrons": 325.541406, + "Nbands": 195, + "Nat": 41, + "F": -1120.9154606162035179*Ha_to_eV, + "TS": 0.0014609776617570*Ha_to_eV, + "Etot": -1120.9139996385417817*Ha_to_eV, + "KE": 421.4844651353773770*Ha_to_eV, + "Exc": -796.7101488293942566*Ha_to_eV, + "Enl": -270.1618154209642739*Ha_to_eV, + "Eloc": -79647.5920994735934073*Ha_to_eV, + "EH": 39775.3166089357473538*Ha_to_eV, + "Eewald": 38803.1912795634780196*Ha_to_eV, + "nSlices": 1 +} + +@pytest.mark.parametrize("filename,known", + [(ex_files_dir / Path("example_sp.out"), example_sp_known), + (ex_files_dir / Path("example_latmin.out"), example_latmin_known), + (ex_files_dir / Path("example_ionmin.out"), example_ionmin_known), + ] ) def test_JDFTXOutfile_fromfile( filename: PathLike, @@ -80,7 +116,7 @@ def test_JDFTXOutfile_fromfile( # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) assert jout.Nspin == known["Nspin"] - assert jout.spintype is known["spintype"] + assert jout.spintype == known["spintype"] assert jout.broadening_type == known["broadening_type"] assert jout.broadening == approx(known["broadening"]) assert jout.truncation_type == known["truncation_type"] @@ -116,11 +152,12 @@ def test_JDFTXOutfile_fromfile( assert jout.Ecomponents["Etot"] == approx(known["Etot"]) assert jout.Ecomponents["KE"] == approx(known["KE"]) assert jout.Ecomponents["Exc"] == approx(known["Exc"]) - assert jout.Ecomponents["Epulay"] == approx(known["Epulay"]) assert jout.Ecomponents["Enl"] == approx(known["Enl"]) assert jout.Ecomponents["Eloc"] == approx(known["Eloc"]) assert jout.Ecomponents["EH"] == approx(known["EH"]) assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) + # + assert len(jout) == known["nSlices"] test_JDFTXOutfile_fromfile(ex_files_dir / Path("example_sp.out"), example_sp_known) From c6ed7bb3bc1cc042230a8724d4cd202255ac8038 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Sat, 7 Sep 2024 22:09:53 -0600 Subject: [PATCH 080/203] Renaming JStructure(s) to JOutStructure(s) to avoid confusion with JDFTXStructure used in JDFTXInfile --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 6 +++--- src/atomate2/jdftx/io/{JStructure.py => JOutStructure.py} | 2 +- src/atomate2/jdftx/io/{JStructures.py => JOutStructures.py} | 6 +++--- .../jdftx/io/{test_JStructure.py => test_JOutStructure.py} | 4 ++-- .../io/{test_JStructures.py => test_JOutStructures.py} | 4 ++-- 5 files changed, 11 insertions(+), 11 deletions(-) rename src/atomate2/jdftx/io/{JStructure.py => JOutStructure.py} (99%) rename src/atomate2/jdftx/io/{JStructures.py => JOutStructures.py} (96%) rename tests/jdftx/io/{test_JStructure.py => test_JOutStructure.py} (97%) rename tests/jdftx/io/{test_JStructures.py => test_JOutStructures.py} (96%) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 3eaf9bd594..3886fe6d3c 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -7,7 +7,7 @@ from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.JStructures import JStructures +from jdftx.io.JOutStructures import JOutStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional @@ -151,7 +151,7 @@ class JDFTXOutfileSlice(ClassPrintFormatter): prefix: str = None - jstrucs: JStructures = None + jstrucs: JOutStructures = None jsettings_fluid: JMinSettingsFluid = None jsettings_electronic: JMinSettingsElectronic = None jsettings_lattice: JMinSettingsLattice = None @@ -784,7 +784,7 @@ def _set_jstrucs(self, text:list[str]) -> None: text: list[str] output of read_file for out file ''' - self.jstrucs = JStructures.from_out_slice(text, iter_type=self.geom_opt_type) + self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type) def _set_orb_fillings(self) -> None: diff --git a/src/atomate2/jdftx/io/JStructure.py b/src/atomate2/jdftx/io/JOutStructure.py similarity index 99% rename from src/atomate2/jdftx/io/JStructure.py rename to src/atomate2/jdftx/io/JOutStructure.py index 50e16501c7..ef25f3f96b 100644 --- a/src/atomate2/jdftx/io/JStructure.py +++ b/src/atomate2/jdftx/io/JOutStructure.py @@ -7,7 +7,7 @@ @dataclass -class JStructure(Structure): +class JOutStructure(Structure): ''' A mutant of the pymatgen Structure class for flexiblity in holding JDFTx optimization data ''' diff --git a/src/atomate2/jdftx/io/JStructures.py b/src/atomate2/jdftx/io/JOutStructures.py similarity index 96% rename from src/atomate2/jdftx/io/JStructures.py rename to src/atomate2/jdftx/io/JOutStructures.py index 9eb3032c58..41a8f98660 100644 --- a/src/atomate2/jdftx/io/JStructures.py +++ b/src/atomate2/jdftx/io/JOutStructures.py @@ -1,12 +1,12 @@ from typing import Any -from atomate2.jdftx.io.JStructure import JStructure +from jdftx.io.JOutStructure import JOutStructure from dataclasses import dataclass @dataclass -class JStructures(list[JStructure], JStructure): +class JOutStructures(list[JOutStructure], JOutStructure): ''' A class for storing a series of JStructure objects @@ -162,7 +162,7 @@ def parse_out_slice(self, out_slice: list[str]) -> None: ''' out_bounds = self.get_step_bounds(out_slice) for bounds in out_bounds: - self.append(JStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], + self.append(JOutStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], iter_type=self.iter_type)) def check_convergence(self) -> None: diff --git a/tests/jdftx/io/test_JStructure.py b/tests/jdftx/io/test_JOutStructure.py similarity index 97% rename from tests/jdftx/io/test_JStructure.py rename to tests/jdftx/io/test_JOutStructure.py index 0e869f73e4..5f1c7cab6a 100644 --- a/tests/jdftx/io/test_JStructure.py +++ b/tests/jdftx/io/test_JOutStructure.py @@ -1,7 +1,7 @@ from pytest import approx import pytest from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JStructure import JStructure +from jdftx.io.JOutStructure import JOutStructure from pathlib import Path from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV, bohr_to_ang @@ -99,7 +99,7 @@ (ex_slice2, ex_slice2_known) ]) def test_JStructure(eslice: list[str], eknowns: dict): - jst = JStructure.from_text_slice(eslice, iter_type="lattice") + jst = JOutStructure.from_text_slice(eslice, iter_type="lattice") assert jst.iter == eknowns["iter"] assert jst.etype == eknowns["etype"] assert jst.E == approx(eknowns["E"]) diff --git a/tests/jdftx/io/test_JStructures.py b/tests/jdftx/io/test_JOutStructures.py similarity index 96% rename from tests/jdftx/io/test_JStructures.py rename to tests/jdftx/io/test_JOutStructures.py index 5b93dbc32c..9b0d43d044 100644 --- a/tests/jdftx/io/test_JStructures.py +++ b/tests/jdftx/io/test_JOutStructures.py @@ -1,7 +1,7 @@ from pytest import approx import pytest from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JStructures import JStructures +from jdftx.io.JOutStructures import JOutStructures from pathlib import Path from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV, bohr_to_ang @@ -81,7 +81,7 @@ @pytest.mark.parametrize("ex_slice, ex_slice_known,iter_type", [(ex_outslice1, ex_outslice1_known, "lattice")]) def test_JStructures(ex_slice: list[str], ex_slice_known: dict[str, float], iter_type: str): - jstruct = JStructures.from_out_slice(ex_slice, iter_type=iter_type) + jstruct = JOutStructures.from_out_slice(ex_slice, iter_type=iter_type) assert jstruct[0].elecMinData[0].mu == approx(ex_slice_known["mu0_0"]) assert jstruct[0].elecMinData[-1].mu == approx(ex_slice_known["mu0_-1"]) assert jstruct[-1].elecMinData[0].mu == approx(ex_slice_known["mu-1_0"]) From 28ee5d7ecb2bb9d8f43421cdd446cb241446712f Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Mon, 9 Sep 2024 12:39:50 -0600 Subject: [PATCH 081/203] All files seem to work together and do what expected to run a BEAST calculation. Need to get TaskDoc to integrate with jobflow --- src/atomate2/jdftx/jobs/base.py | 14 +++--------- src/atomate2/jdftx/jobs/core.py | 38 ++++++--------------------------- src/atomate2/jdftx/sets/base.py | 15 +++++++------ src/atomate2/jdftx/sets/core.py | 34 ----------------------------- 4 files changed, 18 insertions(+), 83 deletions(-) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 2fc2588b4d..335eb3ab6c 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -7,7 +7,6 @@ from typing import TYPE_CHECKING, Callable from jobflow import Maker, Response, job -from monty.serialization import dumpfn from pymatgen.core.trajectory import Trajectory from pymatgen.electronic_structure.bandstructure import ( BandStructure, @@ -103,22 +102,15 @@ def make( run_jdftx(**self.run_jdftx_kwargs) current_dir = Path.cwd() + files = [str(f) for f in current_dir.glob('*') if f.is_file()] - #for testing - files = list(current_dir.glob('*')) - file_paths = [str(f) for f in files if f.is_file()] - - - response = Response( + return Response( output={ "directory": str(current_dir), - "files": file_paths + "files": files }, stored_data={ "job_type": "JDFTx", "status": "completed" } ) - - return response - \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index fecd225475..e068d12d2b 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -11,6 +11,9 @@ from atomate2.common.utils import get_transformations +from atomate2.jdftx.jobs.base import BaseJdftxMaker +from atomate2.jdftx.sets.base import JdftxInputGenerator +from atomate2.jdftx.sets.core import BEASTSetGenerator if TYPE_CHECKING: from pathlib import Path @@ -23,35 +26,8 @@ logger = logging.getLogger(__name__) - @dataclass -class StaticMaker(BaseVaspMaker): - """ - Maker to create VASP static jobs. - - Parameters - ---------- - name : str - The job name. - input_set_generator : .VaspInputGenerator - A generator used to make the input set. - write_input_set_kwargs : dict - Keyword arguments that will get passed to :obj:`.write_vasp_input_set`. - copy_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.copy_vasp_outputs`. - run_vasp_kwargs : dict - Keyword arguments that will get passed to :obj:`.run_vasp`. - task_document_kwargs : dict - Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. - stop_children_kwargs : dict - Keyword arguments that will get passed to :obj:`.should_stop_children`. - write_additional_data : dict - Additional data to write to the current directory. Given as a dict of - {filename: data}. Note that if using FireWorks, dictionary keys cannot contain - the "." character which is typically used to denote file extensions. To avoid - this, use the ":" character, which will automatically be converted to ".". E.g. - ``{"my_file:txt": "contents of the file"}``. - """ - - name: str = "static" - input_set_generator: VaspInputGenerator = field(default_factory=StaticSetGenerator) +class BEASTRelaxMaker(BaseJdftxMaker): + + name: str = "relax" + input_set_generator: JdftxInputGenerator = field(default_factory=BEASTSetGenerator) \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 02c76a4d70..c262396595 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -1,4 +1,4 @@ -"""Module defining base VASP input set and generator.""" +"""Module defining base JDFTx input set and generator.""" from __future__ import annotations @@ -32,7 +32,11 @@ class JdftxInputSet(InputSet): A JdftxInput object """ - def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> None: + def __init__( + self, + jdftxinput: JDFTXInfile, + jdftxstructure: JDFTXStructure + ) -> None: self.jdftxstructure = jdftxstructure self.jdftxinput = jdftxinput @@ -72,15 +76,12 @@ def from_directory( Parameters ---------- directory - Directory to read VASP inputs from. - optional_files - Optional files to read in as well as a dict of {filename: Object class}. - Object class must have a static/class method from_file. + Directory to read JDFTx inputs from. """ directory = Path(directory) jdftxinput = JDFTXInfile.from_file( directory / "input.in" - ) # jdftxinputs is a JDFTXInfile object + ) jdftxstructure = jdftxinput.to_JDFTXStructure() return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftxstructure) diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 336ff85fc6..3d6e81c13d 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -14,40 +14,6 @@ logger = logging.getLogger(__name__) -@dataclass -class RelaxSetGenerator(JdftxInputGenerator): - """Class to generate VASP relaxation input sets.""" - - def get_incar_updates( - self, - structure: Structure, - prev_incar: dict = None, - bandgap: float = None, - vasprun: Vasprun = None, - outcar: Outcar = None, - ) -> dict: - """Get updates to the INCAR for a relaxation job. - - Parameters - ---------- - structure - A structure. - prev_incar - An incar from a previous calculation. - bandgap - The band gap. - vasprun - A vasprun from a previous calculation. - outcar - An outcar from a previous calculation. - - Returns - ------- - dict - A dictionary of updates to apply. - """ - return {"NSW": 99, "LCHARG": False, "ISIF": 3, "IBRION": 2} - @dataclass class BEASTSetGenerator(JdftxInputGenerator): From f2bc804a6f6128e7937172adbee44606248f0071 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Mon, 9 Sep 2024 14:20:31 -0600 Subject: [PATCH 082/203] adding these real quick before pulling main into this branch --- .../jdftx/io/JDFTXInfile_master_format.py | 2 +- tests/jdftx/io/deleteme.ipynb | 491 ++++++++++++++++++ tests/jdftx/io/example_files/.str_jif.swp | Bin 0 -> 12288 bytes tests/jdftx/io/example_files/str_dict_jif | 1 + tests/jdftx/io/example_files/str_jif | 54 ++ tests/jdftx/io/example_files/str_jif2 | 54 ++ tests/jdftx/io/example_files/tmp.in | 54 ++ tests/jdftx/io/test_JDFTXInfile.py | 72 +++ 8 files changed, 727 insertions(+), 1 deletion(-) create mode 100644 tests/jdftx/io/deleteme.ipynb create mode 100644 tests/jdftx/io/example_files/.str_jif.swp create mode 100644 tests/jdftx/io/example_files/str_dict_jif create mode 100644 tests/jdftx/io/example_files/str_jif create mode 100644 tests/jdftx/io/example_files/str_jif2 create mode 100644 tests/jdftx/io/example_files/tmp.in create mode 100644 tests/jdftx/io/test_JDFTXInfile.py diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index 2a2bc33d13..485da8630b 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -148,7 +148,7 @@ format_options = [ #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here # use the LibXC version instead (hyb-gga-HSE06) - StrTag(write_tagname = False, + StrTag(write_tagname = True, #Ben: Changing this to True to see if it fixes the issue options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb new file mode 100644 index 0000000000..2c3014e391 --- /dev/null +++ b/tests/jdftx/io/deleteme.ipynb @@ -0,0 +1,491 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "A module that was compiled using NumPy 1.x cannot be run in\n", + "NumPy 2.1.0 as it may crash. To support both 1.x and 2.x\n", + "versions of NumPy, modules must be compiled with NumPy 2.0.\n", + "Some module may need to rebuild instead e.g. with 'pybind11>=2.12'.\n", + "\n", + "If you are a user of the module, the easiest solution will be to\n", + "downgrade to 'numpy<2' or try to upgrade the affected module.\n", + "We expect that some modules will need time to support NumPy 2.\n", + "\n", + "Traceback (most recent call last): File \"\", line 198, in _run_module_as_main\n", + " File \"\", line 88, in _run_code\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", + " app.launch_new_instance()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", + " app.start()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", + " self.io_loop.start()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", + " self.asyncio_loop.run_forever()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", + " self._run_once()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", + " handle._run()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", + " self._context.run(self._callback, *self._args)\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", + " await self.process_one()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", + " await dispatch(*args)\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", + " await result\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", + " await super().execute_request(stream, ident, parent)\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", + " reply_content = await reply_content\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", + " res = shell.run_cell(\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", + " return super().run_cell(*args, **kwargs)\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", + " result = self._run_cell(\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", + " result = runner(coro)\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", + " coro.send(None)\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", + " has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", + " if await self.run_code(code, result, async_=asy):\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", + " exec(code_obj, self.user_global_ns, self.user_ns)\n", + " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_30652/2655105922.py\", line 2, in \n", + " from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", + " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", + " SETTINGS = Atomate2Settings()\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", + " super().__init__(\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", + " self.__pydantic_validator__.validate_python(data, self_instance=self)\n", + " File \"/Users/richb/vs/atomate2/src/atomate2/settings.py\", line 256, in load_default_settings\n", + " from monty.serialization import loadfn\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", + " from monty.json import MontyDecoder, MontyEncoder\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", + " import torch\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", + " from .functional import * # noqa: F403\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", + " import torch.nn.functional as F\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", + " from .modules import * # noqa: F403\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", + " from .transformer import TransformerEncoder, TransformerDecoder, \\\n", + " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", + " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n", + "/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", + " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n" + ] + } + ], + "source": [ + "from pathlib import Path\n", + "from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", + "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", + "from pytest import approx\n", + "import pytest\n", + "from pymatgen.util.typing import PathLike\n", + "from pymatgen.core.units import Ha_to_eV\n", + "import os\n" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "from os import getcwd\n", + "ex_files_dir = Path(getcwd()) / \"example_files\"\n", + "\n", + "ex_infile1_fname = ex_files_dir / \"CO.in\"" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [], + "source": [ + "jif = JDFTXInfile.from_file(ex_infile1_fname)\n", + "djif = jif.as_dict()" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "'gga'" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "djif[\"elec-ex-corr\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'n0': 1, 'n1': 1, 'n2': 1}" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "jif[\"kpoint-folding\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "\"{'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga\\\\n'}\"" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "test = {}\n", + "test[\"kpoint-folding\"] = {\"n0\": 1, \"n1\": 1, \"n2\": 1}\n", + "test[\"elec-ex-corr\"] = \"gga\\n\"\n", + "str(test)" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0},\n", + " 'coords-type': 'Cartesian',\n", + " 'lattice': {'R00': 18.897261,\n", + " 'R01': 0.0,\n", + " 'R02': 0.0,\n", + " 'R10': 0.0,\n", + " 'R11': 18.897261,\n", + " 'R12': 0.0,\n", + " 'R20': 0.0,\n", + " 'R21': 0.0,\n", + " 'R22': 18.897261},\n", + " 'ion': [{'species-id': 'O',\n", + " 'x0': -0.235981,\n", + " 'x1': -0.237621,\n", + " 'x2': 2.24258,\n", + " 'moveScale': 1},\n", + " {'species-id': 'C',\n", + " 'x0': -0.011521,\n", + " 'x1': -0.0116,\n", + " 'x2': 0.109935,\n", + " 'moveScale': 1}],\n", + " 'core-overlap-check': 'none',\n", + " 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'],\n", + " 'symmetries': 'none',\n", + " 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1},\n", + " 'elec-ex-corr': 'gga',\n", + " 'van-der-waals': 'D3',\n", + " 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0},\n", + " 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001},\n", + " 'elec-n-bands': 15,\n", + " 'spintype': 'z-spin',\n", + " 'converge-empty-states': True,\n", + " 'coulomb-interaction': {'truncationType': 'Periodic'},\n", + " 'initial-state': '$VAR',\n", + " 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100},\n", + " 'fluid': {'type': 'LinearPCM'},\n", + " 'fluid-solvent': [{'name': 'H2O'}],\n", + " 'fluid-anion': {'name': 'F-', 'concentration': 0.5},\n", + " 'fluid-cation': {'name': 'Na+', 'concentration': 0.5},\n", + " 'pcm-variant': 'CANDLE',\n", + " 'vibrations': {'useConstraints': False, 'rotationSym': False},\n", + " 'dump-name': '$VAR',\n", + " 'dump': [{'freq': 'End', 'var': 'Dtot'},\n", + " {'freq': 'End', 'var': 'BoundCharge'},\n", + " {'freq': 'End', 'var': 'State'},\n", + " {'freq': 'End', 'var': 'Forces'},\n", + " {'freq': 'End', 'var': 'Ecomponents'},\n", + " {'freq': 'End', 'var': 'VfluidTot'},\n", + " {'freq': 'End', 'var': 'ElecDensity'},\n", + " {'freq': 'End', 'var': 'KEdensity'},\n", + " {'freq': 'End', 'var': 'EigStats'},\n", + " {'freq': 'End', 'var': 'BandEigs'},\n", + " {'freq': 'End', 'var': 'DOS'},\n", + " {'freq': 'End', 'var': 'Forces'},\n", + " {'freq': 'End', 'var': 'Ecomponents'}]}" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "jif.get_dict_representation(jif)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'latt-move-scale': [0.0, 0.0, 0.0],\n", + " 'coords-type': 'Cartesian',\n", + " 'lattice': [[18.897261, 0.0, 0.0],\n", + " [0.0, 18.897261, 0.0],\n", + " [0.0, 0.0, 18.897261]],\n", + " 'ion': [['O', -0.235981, -0.237621, 2.24258, 1],\n", + " ['C', -0.011521, -0.0116, 0.109935, 1]],\n", + " 'core-overlap-check': 'none',\n", + " 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'],\n", + " 'symmetries': 'none',\n", + " 'kpoint-folding': [1, 1, 1],\n", + " 'elec-ex-corr': 'gga',\n", + " 'van-der-waals': 'D3',\n", + " 'elec-cutoff': [20.0, 100.0],\n", + " 'elec-smearing': ['Fermi', 0.001],\n", + " 'elec-n-bands': 15,\n", + " 'spintype': 'z-spin',\n", + " 'converge-empty-states': True,\n", + " 'coulomb-interaction': {'truncationType': 'Periodic'},\n", + " 'initial-state': '$VAR',\n", + " 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100},\n", + " 'fluid': {'type': 'LinearPCM'},\n", + " 'fluid-solvent': [{'name': 'H2O'}],\n", + " 'fluid-anion': {'name': 'F-', 'concentration': 0.5},\n", + " 'fluid-cation': {'name': 'Na+', 'concentration': 0.5},\n", + " 'pcm-variant': 'CANDLE',\n", + " 'vibrations': {'useConstraints': False, 'rotationSym': False},\n", + " 'dump-name': '$VAR',\n", + " 'dump': [{'freq': 'End', 'var': 'Dtot'},\n", + " {'freq': 'End', 'var': 'BoundCharge'},\n", + " {'freq': 'End', 'var': 'State'},\n", + " {'freq': 'End', 'var': 'Forces'},\n", + " {'freq': 'End', 'var': 'Ecomponents'},\n", + " {'freq': 'End', 'var': 'VfluidTot'},\n", + " {'freq': 'End', 'var': 'ElecDensity'},\n", + " {'freq': 'End', 'var': 'KEdensity'},\n", + " {'freq': 'End', 'var': 'EigStats'},\n", + " {'freq': 'End', 'var': 'BandEigs'},\n", + " {'freq': 'End', 'var': 'DOS'},\n", + " {'freq': 'End', 'var': 'Forces'},\n", + " {'freq': 'End', 'var': 'Ecomponents'}]}" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "jif.get_list_representation(jif)" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "['latt-move-scale 0.0 0.0 0.0 ',\n", + " 'coords-type Cartesian ',\n", + " 'lattice \\\\\\n 18.897261000000 0.000000000000 0.000000000000 \\\\\\n 0.000000000000 18.897261000000 0.000000000000 \\\\\\n 0.000000000000 0.000000000000 18.897261000000 ',\n", + " 'ion O -0.235981000000 -0.237621000000 2.242580000000 1 ',\n", + " 'ion C -0.011521000000 -0.011600000000 0.109935000000 1 ',\n", + " 'core-overlap-check none ',\n", + " 'ion-species GBRV_v1.5/$ID_pbe_v1.uspp ',\n", + " '',\n", + " 'symmetries none ',\n", + " '',\n", + " 'kpoint-folding 1 1 1 ',\n", + " '',\n", + " 'gga ',\n", + " 'van-der-waals D3 ',\n", + " 'elec-cutoff 20.0 100.0 ',\n", + " 'elec-smearing Fermi 0.001 ',\n", + " 'elec-n-bands 15 ',\n", + " 'spintype z-spin ',\n", + " 'converge-empty-states yes ',\n", + " '',\n", + " \"coulomb-interaction {'truncationType': 'Periodic'} \",\n", + " '',\n", + " 'initial-state $VAR ',\n", + " '',\n", + " 'electronic-minimize \\\\\\n energyDiffThreshold 1e-07 \\\\\\n nIterations 100 ',\n", + " '',\n", + " 'fluid LinearPCM ',\n", + " \"fluid-solvent {'name': 'H2O'} \",\n", + " 'fluid-anion F- 0.5 ',\n", + " 'fluid-cation Na+ 0.5 ',\n", + " 'pcm-variant CANDLE ',\n", + " '',\n", + " 'vibrations useConstraints no rotationSym no ',\n", + " '',\n", + " 'dump-name $VAR ',\n", + " 'dump End Dtot ',\n", + " 'dump End BoundCharge ',\n", + " 'dump End State ',\n", + " 'dump End Forces ',\n", + " 'dump End Ecomponents ',\n", + " 'dump End VfluidTot ',\n", + " 'dump End ElecDensity ',\n", + " 'dump End KEdensity ',\n", + " 'dump End EigStats ',\n", + " 'dump End BandEigs ',\n", + " 'dump End DOS ',\n", + " 'dump End Forces ',\n", + " 'dump End Ecomponents ',\n", + " '']" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "jif.get_text_list()" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "latt-move-scale 0.0 0.0 0.0 \n", + "coords-type Cartesian \n", + "lattice \\\n", + " 18.897261000000 0.000000000000 0.000000000000 \\\n", + " 0.000000000000 18.897261000000 0.000000000000 \\\n", + " 0.000000000000 0.000000000000 18.897261000000 \n", + "ion O -0.235981000000 -0.237621000000 2.242580000000 1 \n", + "ion C -0.011521000000 -0.011600000000 0.109935000000 1 \n", + "core-overlap-check none \n", + "ion-species GBRV_v1.5/$ID_pbe_v1.uspp \n", + "\n", + "symmetries none \n", + "\n", + "kpoint-folding 1 1 1 \n", + "\n", + "gga \n", + "van-der-waals D3 \n", + "elec-cutoff 20.0 100.0 \n", + "elec-smearing Fermi 0.001 \n", + "elec-n-bands 15 \n", + "spintype z-spin \n", + "converge-empty-states yes \n", + "\n", + "coulomb-interaction {'truncationType': 'Periodic'} \n", + "\n", + "initial-state $VAR \n", + "\n", + "electronic-minimize \\\n", + " energyDiffThreshold 1e-07 \\\n", + " nIterations 100 \n", + "\n", + "fluid LinearPCM \n", + "fluid-solvent {'name': 'H2O'} \n", + "fluid-anion F- 0.5 \n", + "fluid-cation Na+ 0.5 \n", + "pcm-variant CANDLE \n", + "\n", + "vibrations useConstraints no rotationSym no \n", + "\n", + "dump-name $VAR \n", + "dump End Dtot \n", + "dump End BoundCharge \n", + "dump End State \n", + "dump End Forces \n", + "dump End Ecomponents \n", + "dump End VfluidTot \n", + "dump End ElecDensity \n", + "dump End KEdensity \n", + "dump End EigStats \n", + "dump End BandEigs \n", + "dump End DOS \n", + "dump End Forces \n", + "dump End Ecomponents \n", + "\n", + "\n" + ] + } + ], + "source": [ + "print(rf'{str(jif)}')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "dev_atomate2", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/tests/jdftx/io/example_files/.str_jif.swp b/tests/jdftx/io/example_files/.str_jif.swp new file mode 100644 index 0000000000000000000000000000000000000000..40ba70d5fa9a28b0305d0f1635be3924e7064d6d GIT binary patch literal 12288 zcmeI2&u<$=6vwABlymGlg24hQ6&zQW}{Cw^E~tBy^qIIqU@ly zx3NiEl^VhIEFtH&e;t1E@!x0ZT|$hE#{(aK$ki6gvP~YhwLW0mMzbrGRL49$z3jsx zVRdS&-06%vQLj2-ovrRCLw8t}x+)HNmZzdWl&P>)>r8)N4o{~E<6s~dcq9YoNTVJV zAN7}CdXZkdaPyI}ghjzXFc1s`1HnKr5DWwZ!9XzZcp7l|8S)WIf1)gZxxAk_buWkE z77PRf!9Xw&3IPfm$gAH&QTm%;Y z0lz&>$WP!~@D=zH81Nq8;7xE9Tn5hp0{%h|KZEbUJ@5ti6ih)M_#SVAa0LUwKrj#t z1Ovf9Fc1s`1OJnOWRm5yrxMzWb(U)-l(UqQ+7w{}iWXmgeHy9^Iif4je z+FQFp@!Pl@81AH2mQJkb;O-2U-iy-IXk^E0JG0CWF+GnnHswZg{Q5^FWZ_JWBlce8myOJ_Je#OBC^ zHS`YiKhmNYrq}?7$I_@-25g2Vr5e$7VKNCnwOWMEeB~^jI6WNFI)W4p<2xl&u2>=r zd!O^v(r%-iDh^q!jiI9vM_C8C#^!7Y7d~}Vd?9XUStgv3s88YCBZ4kbo``+uwf2p@ z{xqsItCu#q{d^$&U}E!}qE923Myn~$Sv(f;L7Bi?>QIK-qNs_-Sc|J1FV9E*ovKx$ zTC3G)maqE`{mLyrv)*X7R!^*~H&&L9Gtqjbex=@AEmNV9`MX|-I?6xa;r Date: Mon, 9 Sep 2024 15:11:04 -0600 Subject: [PATCH 083/203] removing unused import --- src/atomate2/jdftx/io/JDFTXOutfile.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 48cabad6d4..70c9eba1d6 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -6,9 +6,6 @@ from dataclasses import dataclass from typing import List, Optional -HA2EV = 2.0 * const.value("Rydberg constant times hc in eV") -ANG2BOHR = 1 / (const.value("Bohr radius") * 10**10) - class ClassPrintFormatter(): From fa9f68bdb899c3d8128ee70a5f67f1e8c6c532d6 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Mon, 9 Sep 2024 15:25:57 -0600 Subject: [PATCH 084/203] This line is needed --- src/atomate2/jdftx/io/JDFTXOutfile.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 70c9eba1d6..e2e99e1cea 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -106,6 +106,7 @@ def from_file(cls, file_path: str): instance = cls() for text in texts: instance.append(JDFTXOutfileSlice.from_out_slice(text)) + return instance def __getattr__(self, name): if len(self): From b8587190ec0a0698f2f0472a58bbc600d784b302 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Mon, 9 Sep 2024 15:30:13 -0600 Subject: [PATCH 085/203] for debugging --- src/atomate2/jdftx/io/JDFTXInfile.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 2ee6126d19..3e54a60d53 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -56,7 +56,8 @@ def __init__(self, params: dict[str, Any] | None = None) -> None: def __str__(self) -> str: """Str representation of dict""" - return "".join([line + "\n" for line in self.get_text_list()]) + out = "".join([line + "\n" for line in self.get_text_list()]) + return out def __add__(self, other: Self) -> Self: """ From d593edef9d3de14537c701f63cc9128c9765570e Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Mon, 9 Sep 2024 15:42:12 -0600 Subject: [PATCH 086/203] storing for now --- tests/jdftx/io/test_JDFTXInfile.py | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index 3d35ef0230..d4327445fb 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -20,21 +20,21 @@ def test_JDFTXInfile_self_consistency(infile_fname: PathLike): jif = JDFTXInfile.from_file(infile_fname) dict_jif = jif.as_dict() jif2 = JDFTXInfile.from_dict(dict_jif) - # Removing this requirement for now - str_jif = str(jif) - with open(ex_files_dir / "str_jif", "w") as f: - f.write(str_jif) - with open(ex_files_dir / "str_jif2", "w") as f: - f.write(rf'{str_jif}') - str_dict_jif = str(dict_jif) - with open(ex_files_dir / "str_dict_jif", "w") as f: - f.write(str_dict_jif) - jif3 = JDFTXInfile.from_dict(dict(str(jif))) + # # Removing this requirement for now + # str_jif = str(jif) + # with open(ex_files_dir / "str_jif", "w") as f: + # f.write(str_jif) + # with open(ex_files_dir / "str_jif2", "w") as f: + # f.write(rf'{str_jif}') + # str_dict_jif = str(dict_jif) + # with open(ex_files_dir / "str_dict_jif", "w") as f: + # f.write(str_dict_jif) + # jif3 = JDFTXInfile.from_dict(dict(str(jif))) jif3 = JDFTXInfile.from_str(str(jif)) tmp_fname = ex_files_dir / "tmp.in" jif.write_file(tmp_fname) jif4 = JDFTXInfile.from_file(tmp_fname) - jifs = [jif, jif2, jif4] + jifs = [jif, jif2, jif3, jif4] for i in range(len(jifs)): for j in range(i+1, len(jifs)): assert is_identical_jif(jifs[i], jifs[j]) From c8c700c179959a311136941907f4fc7c8238503d Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Mon, 9 Sep 2024 20:56:04 -0600 Subject: [PATCH 087/203] renamed emmet to schemas and finished initial Calculation schema --- .../jdftx/{emmet => schemas}/README.md | 2 +- .../core/jdftx => schemas}/calculation.py | 283 +++++------------- .../{emmet => schemas}/core/jdftx/task.py | 24 +- .../{emmet/jdftx_tasks.py => schemas/task.py} | 207 +++++-------- 4 files changed, 173 insertions(+), 343 deletions(-) rename src/atomate2/jdftx/{emmet => schemas}/README.md (79%) rename src/atomate2/jdftx/{emmet/core/jdftx => schemas}/calculation.py (60%) rename src/atomate2/jdftx/{emmet => schemas}/core/jdftx/task.py (98%) rename src/atomate2/jdftx/{emmet/jdftx_tasks.py => schemas/task.py} (71%) diff --git a/src/atomate2/jdftx/emmet/README.md b/src/atomate2/jdftx/schemas/README.md similarity index 79% rename from src/atomate2/jdftx/emmet/README.md rename to src/atomate2/jdftx/schemas/README.md index bc5b4be3c1..ee62dd81ed 100644 --- a/src/atomate2/jdftx/emmet/README.md +++ b/src/atomate2/jdftx/schemas/README.md @@ -3,4 +3,4 @@ jdftx_tasks.py should eventually be migrated to emmet.core.jdft_tasks.py. core/jdftx/calculation.py should follow the same path in the emmet repo -It is being kept here for deployment speed. \ No newline at end of file +It is being kept here for deployment speed. diff --git a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py b/src/atomate2/jdftx/schemas/calculation.py similarity index 60% rename from src/atomate2/jdftx/emmet/core/jdftx/calculation.py rename to src/atomate2/jdftx/schemas/calculation.py index d3df6e859a..983c6b2f81 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -3,36 +3,31 @@ # mypy: ignore-errors import logging +import re +import warnings +from collections import OrderedDict +from datetime import datetime from pathlib import Path from typing import Any, Dict, List, Optional, Union import numpy as np -import warnings -from pydantic import field_validator, BaseModel, Field, ConfigDict -from datetime import datetime -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile # TODO change to pymatgen modules -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from pymatgen.core.structure import Structure -from collections import OrderedDict -import re +from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType +from emmet.core.qchem.calc_types.calc_types import BASIS_SETS, FUNCTIONALS -from emmet.core.qchem.calc_types import ( - LevelOfTheory, - CalcType, - TaskType, -) -from emmet.core.qchem.calc_types.calc_types import ( - FUNCTIONALS, - BASIS_SETS, -) # from emmet.core.qchem.calc_types.em_utils import ( # level_of_theory, # task_type, # calc_type, # ) +from atomate2.jdftx.schemas.task import JDFTxStatus +from pydantic import BaseModel, ConfigDict, Field, field_validator +from pymatgen.core.structure import Molecule, Structure +from pymatgen.io.qchem.inputs import QCInput +from pymatgen.io.qchem.outputs import QCOutput -from emmet.core.qchem.task import QChemStatus +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile functional_synonyms = { "b97mv": "b97m-v", @@ -73,19 +68,18 @@ class CalculationInput(BaseModel): @classmethod def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": """ - Create a QChem input document from a QCInout object. + Create a JDFTx InputDoc schema from a JDFTXInfile object. Parameters ---------- - qcinput - A QCInput object. + jdftxinput + A JDFTXInfile object. Returns - -------- + ------- CalculationInput The input document. """ - return cls( structure=jdftxinput.structure, parameters=jdftxinput.as_dict(), @@ -116,7 +110,7 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": A JDFTXOutfile object. Returns - -------- + ------- CalculationOutput The output document. """ @@ -127,65 +121,54 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": structure=optimized_structure, Ecomponents=jdftxoutput.Ecomponents, **electronic_output, - ) - model_config = ConfigDict(arbitrary_types_allowed=True) - # TODO What can be done for the trajectories, also how will walltime and cputime be reconciled - class Calculation(BaseModel): """Full JDFTx calculation inputs and outputs.""" dir_name: str = Field(None, description="The directory for this JDFTx calculation") - has_jdftx_completed: Union[QChemStatus, bool] = Field( - None, description="Whether JDFTx calculated the calculation successfully" - ) input: CalculationInput = Field( None, description="JDFTx input settings for the calculation" ) output: CalculationOutput = Field( None, description="The JDFTx calculation output document" ) - completed_at: str = Field( - None, description="Timestamp for when the calculation was completed" - ) - task_name: str = Field( - None, - description="Name of task given by custodian (e.g. opt1, opt2, freq1, freq2)", - ) - output_file_paths: Dict[str, Union[str, Path, Dict[str, Path]]] = Field( - None, - description="Paths (relative to dir_name) of the QChem output files associated with this calculation", - ) - level_of_theory: Union[LevelOfTheory, str] = Field( - None, - description="Levels of theory used for the QChem calculation: For instance, B97-D/6-31g*", - ) - solvation_lot_info: Optional[str] = Field( - None, - description="A condensed string representation of the comboned LOT and Solvent info", - ) - task_type: TaskType = Field( - None, - description="Calculation task type like Single Point, Geometry Optimization. Frequency...", - ) - calc_type: Union[CalcType, str] = Field( - None, - description="Combination dict of LOT + TaskType: B97-D/6-31g*/VACUUM Geometry Optimization", - ) + + #TODO implement these after parser is complete + # task_name: str = Field( + # None, + # description="Name of task given by custodian (e.g. opt1, opt2, freq1, freq2)", + # ) + # task_type: TaskType = Field( + # None, + # description="Calculation task type like Single Point, Geometry Optimization. Frequency...", + # ) + # calc_type: Union[CalcType, str] = Field( + # None, + # description="Combination dict of LOT + TaskType: B97-D/6-31g*/VACUUM Geometry Optimization", + # ) + # completed_at: str = Field( + # None, description="Timestamp for when the calculation was completed" + # ) + # has_jdftx_completed: Union[JDFTxStatus, bool] = Field( + # None, description="Whether JDFTx calculated the calculation successfully" + # ) + # We'll only need this if we are using Custodian to do error handling and calculation resubmission + # output_file_paths: Dict[str, Union[str, Path, Dict[s tr, Path]]] = Field( + # None, + # description="Paths (relative to dir_name) of the QChem output files associated with this calculation", + # ) @classmethod - def from_qchem_files( + def from_files( cls, dir_name: Union[Path, str], - task_name: str, - qcinput_file: Union[Path, str], - qcoutput_file: Union[Path, str], - validate_lot: bool = True, - store_energy_trajectory: bool = False, - qcinput_kwargs: Optional[Dict] = None, - qcoutput_kwargs: Optional[Dict] = None, + jdftxinput_file: Union[Path, str], + jdftxoutput_file: Union[Path, str], + jdftxinput_kwargs: Optional[Dict] = None, + jdftxoutput_kwargs: Optional[Dict] = None, + # task_name # do we need task names? These are created by Custodian ) -> "Calculation": """ Create a QChem calculation document from a directory and file paths. @@ -193,156 +176,57 @@ def from_qchem_files( Parameters ---------- dir_name - The directory containing the QChem calculation outputs. - task_name - The task name. - qcinput_file - Path to the .in/qin file, relative to dir_name. - qcoutput_file - Path to the .out/.qout file, relative to dir_name. - store_energy_trajectory - Whether to store the energy trajectory during a QChem calculation #TODO: Revisit this- False for now. - qcinput_kwargs - Additional keyword arguments that will be passed to the qcinput file - qcoutput_kwargs - Additional keyword arguments that will be passed to the qcoutput file + The directory containing the JDFTx calculation outputs. + jdftxinput_file + Path to the JDFTx in file relative to dir_name. + jdftxoutput_file + Path to the JDFTx out file relative to dir_name. + jdftxinput_kwargs + Additional keyword arguments that will be passed to the :obj:`.JDFTXInFile.from_file` method + jdftxoutput_kwargs + Additional keyword arguments that will be passed to the :obj:`.JDFTXOutFile.from_file` method Returns ------- Calculation - A QChem calculation document. + A JDFTx calculation document. """ - dir_name = Path(dir_name) - qcinput_file = dir_name / qcinput_file - qcoutput_file = dir_name / qcoutput_file - - output_file_paths = _find_qchem_files(dir_name) + jdftxinput_file = dir_name / jdftxinput_file + jdftxoutput_file = dir_name / jdftxoutput_file - qcinput_kwargs = qcinput_kwargs if qcinput_kwargs else {} - qcinput = QCInput.from_file(qcinput_file, **qcinput_kwargs) + jdftxinput_kwargs = jdftxinput_kwargs if jdftxinput_kwargs else {} + jdftxinput = JDFTXInfile.from_file(jdftxinput_file, **jdftxinput_kwargs) - qcoutput_kwargs = qcoutput_kwargs if qcoutput_kwargs else {} - qcoutput = QCOutput(qcoutput_file, **qcoutput_kwargs) + jdftxoutput_kwargs = jdftxoutput_kwargs if jdftxoutput_kwargs else {} + jdftxoutput = JDFTXOutfile.from_file(jdftxoutput_file, **jdftxoutput_kwargs) - completed_at = str(datetime.fromtimestamp(qcoutput_file.stat().st_mtime)) + # completed_at = str(datetime.fromtimestamp(qcoutput_file.stat().st_mtime)) + # TODO parse times from JDFTx out file and implement them here - input_doc = CalculationInput.from_qcinput(qcinput) - output_doc = CalculationOutput.from_qcoutput(qcoutput) - - has_qchem_completed = ( - QChemStatus.SUCCESS - if qcoutput.data.get("completion", []) - else QChemStatus.FAILED - ) + input_doc = CalculationInput.from_jdftxinput(jdftxinput) + output_doc = CalculationOutput.from_jdftxoutput(jdftxoutput) - if store_energy_trajectory: - print("Still have to figure the energy trajectory") + # TODO implement the get method on the output parser. + # has_jdftx_completed = ( + # JDFTxStatus.SUCCESS + # if jdftxoutput.get("completed") + # else JDFTxStatus.FAILED + # ) return cls( dir_name=str(dir_name), - task_name=task_name, - qchem_version=qcoutput.data["version"], - has_qchem_completed=has_qchem_completed, - completed_at=completed_at, input=input_doc, output=output_doc, - output_file_paths={ - k.lower(): Path(v) - if isinstance(v, str) - else {k2: Path(v2) for k2, v2 in v.items()} - for k, v in output_file_paths.items() - }, - level_of_theory=level_of_theory(input_doc, validate_lot=validate_lot), - solvation_lot_info=lot_solvent_string(input_doc, validate_lot=validate_lot), - task_type=task_type(input_doc), - calc_type=calc_type(input_doc, validate_lot=validate_lot), - ) - - -def _find_qchem_files( - path: Union[str, Path], -) -> Dict[str, Any]: - """ - Find QChem files in a directory. - - Only the mol.qout file (or alternatively files - with the task name as an extension, e.g., mol.qout.opt_0.gz, mol.qout.freq_1.gz, or something like this...) - will be returned. - - Parameters - ---------- - path - Path to a directory to search. - - Returns - ------- - Dict[str, Any] - The filenames of the calculation outputs for each QChem task, given as a ordered dictionary of:: - - { - task_name:{ - "qchem_out_file": qcrun_filename, - }, - ... - } - If there is only 1 qout file task_name will be "standard" otherwise it will be the extension name like "opt_0" - """ - path = Path(path) - task_files = OrderedDict() - - in_file_pattern = re.compile(r"^(?Pmol\.(qin|in)(?:\..+)?)(\.gz)?$") - - for file in path.iterdir(): - if file.is_file(): - in_match = in_file_pattern.match(file.name) - - # This block is for generalizing outputs coming from both atomate and manual qchem calculations - if in_match: - in_task_name = re.sub( - r"(\.gz|gz)$", - "", - in_match.group("in_task_name").replace("mol.qin.", ""), - ) - in_task_name = in_task_name or "mol.qin" - if in_task_name == "orig": - task_files[in_task_name] = {"orig_input_file": file.name} - elif in_task_name == "last": - continue - elif in_task_name == "mol.qin" or in_task_name == "mol.in": - if in_task_name == "mol.qin": - out_file = ( - path / "mol.qout.gz" - if (path / "mol.qout.gz").exists() - else path / "mol.qout" - ) - else: - out_file = ( - path / "mol.out.gz" - if (path / "mol.out.gz").exists() - else path / "mol.out" - ) - task_files["standard"] = { - "qcinput_file": file.name, - "qcoutput_file": out_file.name, - } - # This block will exist only if calcs were run through atomate - else: - try: - task_files[in_task_name] = { - "qcinput_file": file.name, - "qcoutput_file": Path( - "mol.qout." + in_task_name + ".gz" - ).name, - } - except FileNotFoundError: - task_files[in_task_name] = { - "qcinput_file": file.name, - "qcoutput_file": "No qout files exist for this in file", - } - - return task_files + #TODO implement these methods if we want them + # jdftx_version=qcoutput.data["version"], + # has_jdftx_completed=has_qchem_completed, + # completed_at=completed_at, + # task_type=task_type(input_doc), + # calc_type=calc_type(input_doc, validate_lot=validate_lot), + # task_name= + ) def level_of_theory( parameters: CalculationInput, validate_lot: bool = True @@ -356,7 +240,6 @@ def level_of_theory( parameters: Dict of Q-Chem input parameters """ - funct_raw = parameters.rem.get("method") basis_raw = parameters.rem.get("basis") diff --git a/src/atomate2/jdftx/emmet/core/jdftx/task.py b/src/atomate2/jdftx/schemas/core/jdftx/task.py similarity index 98% rename from src/atomate2/jdftx/emmet/core/jdftx/task.py rename to src/atomate2/jdftx/schemas/core/jdftx/task.py index 46567ac64f..23a27a9978 100644 --- a/src/atomate2/jdftx/emmet/core/jdftx/task.py +++ b/src/atomate2/jdftx/schemas/core/jdftx/task.py @@ -1,25 +1,24 @@ # mypy: ignore-errors -""" Core definition of a Q-Chem Task Document """ -from typing import Any, Dict, List, Optional, Callable +"""Core definition of a Q-Chem Task Document""" -from pydantic import BaseModel, Field -from pymatgen.core.structure import Molecule +from typing import Any, Callable, Dict, List, Optional -from emmet.core.structure import MoleculeMetadata -from emmet.core.task import BaseTaskDocument -from emmet.core.utils import ValueEnum from emmet.core.qchem.calc_types import ( - LevelOfTheory, CalcType, + LevelOfTheory, TaskType, calc_type, level_of_theory, - task_type, - solvent, lot_solvent_string, + solvent, + task_type, ) - +from emmet.core.structure import MoleculeMetadata +from emmet.core.task import BaseTaskDocument +from emmet.core.utils import ValueEnum +from pydantic import BaseModel, Field +from pymatgen.core.structure import Molecule __author__ = "Evan Spotte-Smith " @@ -227,10 +226,9 @@ def filter_task_type( :param sort_by: Function used to sort (default None) :return: Filtered (sorted) list of entries """ - filtered = [f for f in entries if f["task_type"] == task_type] if sort_by is not None: return sorted(filtered, key=sort_by) else: - return filtered \ No newline at end of file + return filtered diff --git a/src/atomate2/jdftx/emmet/jdftx_tasks.py b/src/atomate2/jdftx/schemas/task.py similarity index 71% rename from src/atomate2/jdftx/emmet/jdftx_tasks.py rename to src/atomate2/jdftx/schemas/task.py index 98571d7ee5..f6ca1de161 100644 --- a/src/atomate2/jdftx/emmet/jdftx_tasks.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -1,30 +1,25 @@ # mypy: ignore-errors -""" Core definition of a JDFTx Task Document """ -from typing import Any, Dict, List, Optional +"""Core definition of a JDFTx Task Document""" + import logging import re from collections import OrderedDict -from pydantic import BaseModel, Field +from pathlib import Path +from typing import Any, Dict, List, Optional, Type, TypeVar, Union +from pymatgen.core import Structure from custodian.qchem.jobs import QCJob -from atomate2.jdftx.io.inputs import JdftxInput -from monty.serialization import loadfn -from typing import Type, TypeVar, Union -from pymatgen.core.structure import Structure +from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType +from emmet.core.utils import ValueEnum +from atomate2.jdftx.schemas.calculation import Calculation, CalculationInput, CalculationOutput from emmet.core.structure import StructureMetadata -from pathlib import Path -from emmet.core.qchem.calc_types import ( - LevelOfTheory, - CalcType, - TaskType, -) -from emmet.core.qchem.calculation import Calculation, CalculationInput - -from atomate2.jdftx.emmet.core.jdftx.task import JDFTxStatus +from monty.serialization import loadfn +from pydantic import BaseModel, Field +from atomate2.utils.datetime import datetime_str __author__ = ( - "Evan Spotte-Smith , Rishabh D. Guha " + "Cooper Tezak " ) logger = logging.getLogger(__name__) @@ -37,11 +32,61 @@ class OutputDoc(BaseModel): optimized_structure: Optional[Structure] = Field( None, description="Optimized Structure object" ) - energy: float = Field(..., description="Total Energy in units of eV.") - forces: Optional[List[List[float]]] = Field( - None, description="The force on each atom in units of eV/A^2." + mulliken: Optional[List[Any]] = Field( + None, description="Mulliken atomic partial charges and partial spins" + ) + resp: Optional[Union[List[float], List[Any]]] = Field( + None, + description="Restrained Electrostatic Potential (RESP) atomic partial charges", + ) + nbo: Optional[Dict[str, Any]] = Field( + None, description="Natural Bonding Orbital (NBO) output" + ) + + frequencies: Optional[Union[Dict[str, Any], List]] = Field( + None, + description="The list of calculated frequencies if job type is freq (units: cm^-1)", + ) + + frequency_modes: Optional[Union[List, str]] = Field( + None, + description="The list of calculated frequency mode vectors if job type is freq", ) + @classmethod + def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "OutputDoc": + """ + Create a summary of QChem calculation outputs from a QChem calculation document. + + Parameters + ---------- + calc_doc + A QChem calculation document. + kwargs + Any other additional keyword arguments + + Returns + ------- + OutputDoc + The calculation output summary + """ + return cls( + initial_molecule=calc_doc.input.initial_molecule, + optimized_molecule=calc_doc.output.optimized_molecule, + # species_hash = self.species_hash, #The three entries post this needs to be checked again + # coord_hash = self.coord_hash, + # last_updated = self.last_updated, + final_energy=calc_doc.output.final_energy, + dipoles=calc_doc.output.dipoles, + enthalpy=calc_doc.output.enthalpy, + entropy=calc_doc.output.entropy, + mulliken=calc_doc.output.mulliken, + resp=calc_doc.output.resp, + nbo=calc_doc.output.nbo_data, + frequencies=calc_doc.output.frequencies, + frequency_modes=calc_doc.output.frequency_modes, + ) + class InputDoc(BaseModel): structure: Structure = Field( @@ -67,7 +112,7 @@ def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": A QChem calculation document. Returns - -------- + ------- InputDoc A summary of the input molecule and corresponding calculation parameters """ @@ -133,19 +178,15 @@ class TaskDoc(StructureMetadata): # description="Detailed data for each JDFTx calculation contributing to the task document.", # ) - orig_inputs: Optional[Union[CalculationInput, Dict[str, Any]]] = Field( - {}, description="Summary of the original Q-Chem inputs" + calc_inputs: Optional[CalculationInput] = Field( + {}, description="JDFTx calculation inputs" ) - input: Optional[InputDoc] = Field( + calc_outputs: Optional[CalculationOutput] = Field( None, - description="The input structure and calc parameters used to generate the current task document.", + description="JDFTx calculation outputs", ) - output: Optional[OutputDoc] = Field( - None, - description="The exact set of output parameters used to generate the current task document.", - ) @classmethod def from_directory( @@ -277,11 +318,10 @@ def get_entry( The job identifier Returns - -------- + ------- Dict A dict of computed entries """ - entry_dict = { "entry_id": task_id, "task_id": task_id, @@ -350,7 +390,7 @@ def _parse_custodian(dir_name: Path) -> Optional[Dict]: Path to calculation directory. Returns - -------- + ------- Optional[Dict] The information parsed from custodian.json file. """ @@ -408,101 +448,10 @@ def _get_state(calcs_reversed: List[Calculation]) -> QChemStatus: return QChemStatus.SUCCESS return QChemStatus.FAILED +class JDFTxStatus(ValueEnum): + """ + JDFTx Calculation State + """ -# def _get_run_stats(calcs_reversed: List[Calculation]) -> Dict[str, RunStatistics]: -# """Get summary of runtime statistics for each calculation in this task.""" - -# run_stats = {} -# total = dict( -# average_memory=0.0, -# max_memory=0.0, -# elapsed_time=0.0, -# system_time=0.0, -# user_time=0.0, -# total_time=0.0, -# cores=0, -# ) - - -# def _find_qchem_files( -# path: Union[str, Path], -# ) -> Dict[str, Any]: -# """ -# Find QChem files in a directory. - -# Only the mol.qout file (or alternatively files -# with the task name as an extension, e.g., mol.qout.opt_0.gz, mol.qout.freq_1.gz, or something like this...) -# will be returned. - -# Parameters -# ---------- -# path -# Path to a directory to search. - -# Returns -# ------- -# Dict[str, Any] -# The filenames of the calculation outputs for each QChem task, given as a ordered dictionary of:: - -# { -# task_name:{ -# "qchem_out_file": qcrun_filename, -# }, -# ... -# } -# If there is only 1 qout file task_name will be "standard" otherwise it will be the extension name like "opt_0" -# """ -# path = Path(path) -# task_files = OrderedDict() - -# in_file_pattern = re.compile(r"^(?Pmol\.(qin|in)(?:\..+)?)(\.gz)?$") - -# for file in path.iterdir(): -# if file.is_file(): -# in_match = in_file_pattern.match(file.name) - -# # This block is for generalizing outputs coming from both atomate and manual qchem calculations -# if in_match: -# in_task_name = re.sub( -# r"(\.gz|gz)$", -# "", -# in_match.group("in_task_name").replace("mol.qin.", ""), -# ) -# in_task_name = in_task_name or "mol.qin" -# if in_task_name == "orig": -# task_files[in_task_name] = {"orig_input_file": file.name} -# elif in_task_name == "last": -# continue -# elif in_task_name == "mol.qin" or in_task_name == "mol.in": -# if in_task_name == "mol.qin": -# out_file = ( -# path / "mol.qout.gz" -# if (path / "mol.qout.gz").exists() -# else path / "mol.qout" -# ) -# else: -# out_file = ( -# path / "mol.out.gz" -# if (path / "mol.out.gz").exists() -# else path / "mol.out" -# ) -# task_files["standard"] = { -# "qcinput_file": file.name, -# "qcoutput_file": out_file.name, -# } -# # This block will exist only if calcs were run through atomate -# else: -# try: -# task_files[in_task_name] = { -# "qcinput_file": file.name, -# "qcoutput_file": Path( -# "mol.qout." + in_task_name + ".gz" -# ).name, -# } -# except FileNotFoundError: -# task_files[in_task_name] = { -# "qcinput_file": file.name, -# "qcoutput_file": "No qout files exist for this in file", -# } - -# return task_files \ No newline at end of file + SUCCESS = "successful" + FAILED = "unsuccessful" From f45f5f5e418f1ab07213964e49995c1cefdd9113 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Mon, 9 Sep 2024 21:27:15 -0600 Subject: [PATCH 088/203] Initial TaskDoc completed with from_directory() method implemented --- src/atomate2/jdftx/jobs/base.py | 41 +------------ src/atomate2/jdftx/schemas/task.py | 95 ++++++++++++++---------------- 2 files changed, 44 insertions(+), 92 deletions(-) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index bad8341e29..5bb4576160 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -8,7 +8,7 @@ from shutil import which from typing import TYPE_CHECKING, Callable -from atomate2.jdftx.emmet.jdftx_tasks import TaskDoc +from atomate2.jdftx.schemas.task import TaskDoc from jobflow import Maker, Response, job from monty.serialization import dumpfn from pymatgen.core.trajectory import Trajectory @@ -209,44 +209,5 @@ def make( def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: """Get JDFTx Task Document using atomate2 settings.""" - # kwargs.setdefault("store_additional_json", SETTINGS.VASP_STORE_ADDITIONAL_JSON) - - # kwargs.setdefault( - # "volume_change_warning_tol", SETTINGS.VASP_VOLUME_CHANGE_WARNING_TOL - # ) - - # if SETTINGS.VASP_RUN_BADER: - # kwargs.setdefault("run_bader", _BADER_EXE_EXISTS) - # if not _BADER_EXE_EXISTS: - # warnings.warn( - # f"{SETTINGS.VASP_RUN_BADER=} but bader executable not found on path", - # stacklevel=1, - # ) - # if SETTINGS.VASP_RUN_DDEC6: - # # if VASP_RUN_DDEC6 is True but _CHARGEMOL_EXE_EXISTS is False, just silently - # # skip running DDEC6 - # run_ddec6: bool | str = _CHARGEMOL_EXE_EXISTS - # if run_ddec6 and isinstance(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR, str): - # # if DDEC6_ATOMIC_DENSITIES_DIR is a string and directory at that path - # # exists, use as path to the atomic densities - # if Path(SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR).is_dir(): - # run_ddec6 = SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR - # else: - # # if the directory doesn't exist, warn the user and skip running DDEC6 - # warnings.warn( - # f"{SETTINGS.DDEC6_ATOMIC_DENSITIES_DIR=} does not exist, skipping " - # "DDEC6", - # stacklevel=1, - # ) - # kwargs.setdefault("run_ddec6", run_ddec6) - - # if not _CHARGEMOL_EXE_EXISTS: - # warnings.warn( - # f"{SETTINGS.VASP_RUN_DDEC6=} but chargemol executable not found on " - # "path", - # stacklevel=1, - # ) - - # kwargs.setdefault("store_volumetric_data", SETTINGS.VASP_STORE_VOLUMETRIC_DATA) return TaskDoc.from_directory(path, **kwargs) \ No newline at end of file diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index f6ca1de161..c1dbe605fa 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -26,6 +26,13 @@ _T = TypeVar("_T", bound="TaskDoc") # _DERIVATIVE_FILES = ("GRAD", "HESS") +class JDFTxStatus(ValueEnum): + """ + JDFTx Calculation State + """ + + SUCCESS = "successful" + FAILED = "unsuccessful" class OutputDoc(BaseModel): initial_structure: Structure = Field(None, description="Input Structure object") @@ -162,21 +169,14 @@ class TaskDoc(StructureMetadata): None, description="The directory for this JDFTx task" ) - state: Optional[JDFTxStatus] = Field( - None, description="State of this JDFTx calculation" - ) - task_type: Optional[Union[CalcType, TaskType]] = Field( None, description="the type of JDFTx calculation" ) - # implemented in VASP and Qchem. Do we need this? - # it keeps a list of all calculations in a given task. - # calcs_reversed: Optional[List[Calculation]] = Field( - # None, - # title="Calcs reversed data", - # description="Detailed data for each JDFTx calculation contributing to the task document.", - # ) + last_updated: str = Field( + default_factory=datetime_str, + description="Timestamp for this task document was last updated", + ) calc_inputs: Optional[CalculationInput] = Field( {}, description="JDFTx calculation inputs" @@ -187,6 +187,18 @@ class TaskDoc(StructureMetadata): description="JDFTx calculation outputs", ) + state: Optional[JDFTxStatus] = Field( + None, description="State of this JDFTx calculation" + ) + + # implemented in VASP and Qchem. Do we need this? + # it keeps a list of all calculations in a given task. + # calcs_reversed: Optional[List[Calculation]] = Field( + # None, + # title="Calcs reversed data", + # description="Detailed data for each JDFTx calculation contributing to the task document.", + # ) + @classmethod def from_directory( @@ -194,10 +206,10 @@ def from_directory( dir_name: Union[Path, str], store_additional_json: bool = True, additional_fields: Dict[str, Any] = None, - **qchem_calculation_kwargs, + **jdftx_calculation_kwargs, ) -> _T: """ - Create a task document from a directory containing QChem files. + Create a task document from a directory containing JDFTx files. Parameters ---------- @@ -220,6 +232,11 @@ def from_directory( additional_fields = {} if additional_fields is None else additional_fields dir_name = Path(dir_name) + calc_doc = Calculation.from_files( + dir_name=dir_name, + jdftxinput_file="inputs.in", + jdftxoutput_file="out.log" + ) # task_files = _find_qchem_files(dir_name) # if len(task_files) == 0: @@ -272,34 +289,15 @@ def from_directory( # dir_name = get_uri(dir_name) # convert to full path - # only store objects from last calculation - # TODO: If vasp implementation makes this an option, change here as well - qchem_objects = None - included_objects = None - if qchem_objects: - included_objects = list(qchem_objects.keys()) - - # run_stats = _get_run_stats(calcs_reversed), Discuss whether this is something which is necessary in terms of QChem calcs - doc = cls.from_molecule( - meta_molecule=calcs_reversed[-1].input.initial_molecule, + doc = cls.from_structure( + meta_structure=calc_doc.output.structure, dir_name=dir_name, - calcs_reversed=calcs_reversed, - custodian=custodian, - additional_json=additional_json, - additional_fields=additional_fields, - completed_at=calcs_reversed[0].completed_at, - orig_inputs=orig_inputs, - input=InputDoc.from_qchem_calc_doc(calcs_reversed[0]), - output=OutputDoc.from_qchem_calc_doc(calcs_reversed[0]), - state=_get_state(calcs_reversed), - qchem_objects=qchem_objects, - included_objects=included_objects, - critic2=critic2, - custom_smd=custom_smd, - task_type=calcs_reversed[0].task_type, + calc_outputs=calc_doc.output, + calc_inputs=calc_doc.input + # task_type= + # state=_get_state() ) - # doc = doc.copy(update=additional_fields) doc = doc.model_copy(update=additional_fields) return doc @@ -439,19 +437,12 @@ def _parse_additional_json(dir_name: Path) -> Dict[str, Any]: return additional_json -def _get_state(calcs_reversed: List[Calculation]) -> QChemStatus: - """Get state from calculation documents of QChem tasks.""" - all_calcs_completed = all( - [c.has_qchem_completed == QChemStatus.SUCCESS for c in calcs_reversed] - ) - if all_calcs_completed: - return QChemStatus.SUCCESS - return QChemStatus.FAILED +# TODO currently doesn't work b/c has_jdftx_completed method is not implemented +def _get_state(calc: Calculation) -> JDFTxStatus: + """Get state from calculation document of JDFTx task.""" + if calc.has_jdftx_completed: + return JDFTxStatus.SUCCESS + else: + return JDFTxStatus.FAILED -class JDFTxStatus(ValueEnum): - """ - JDFTx Calculation State - """ - SUCCESS = "successful" - FAILED = "unsuccessful" From 135b2fabe3c255084647168c1991569c80bf9289 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 12:42:09 -0700 Subject: [PATCH 089/203] fixed Status doc import --- src/atomate2/jdftx/schemas/calculation.py | 11 ++++++++++- src/atomate2/jdftx/schemas/task.py | 10 +--------- 2 files changed, 11 insertions(+), 10 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 983c6b2f81..6bbac02595 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -20,7 +20,6 @@ # task_type, # calc_type, # ) -from atomate2.jdftx.schemas.task import JDFTxStatus from pydantic import BaseModel, ConfigDict, Field, field_validator from pymatgen.core.structure import Molecule, Structure from pymatgen.io.qchem.inputs import QCInput @@ -28,6 +27,8 @@ from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from emmet.core.utils import ValueEnum + functional_synonyms = { "b97mv": "b97m-v", @@ -51,6 +52,14 @@ # as QChem data objects +class JDFTxStatus(ValueEnum): + """ + JDFTx Calculation State + """ + + SUCCESS = "successful" + FAILED = "unsuccessful" + class CalculationInput(BaseModel): """ Document defining JDFTx calculation inputs. diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index c1dbe605fa..54844046f0 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -10,12 +10,12 @@ from pymatgen.core import Structure from custodian.qchem.jobs import QCJob from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType -from emmet.core.utils import ValueEnum from atomate2.jdftx.schemas.calculation import Calculation, CalculationInput, CalculationOutput from emmet.core.structure import StructureMetadata from monty.serialization import loadfn from pydantic import BaseModel, Field +from atomate2.jdftx.schemas.calculation import JDFTxStatus from atomate2.utils.datetime import datetime_str __author__ = ( @@ -26,14 +26,6 @@ _T = TypeVar("_T", bound="TaskDoc") # _DERIVATIVE_FILES = ("GRAD", "HESS") -class JDFTxStatus(ValueEnum): - """ - JDFTx Calculation State - """ - - SUCCESS = "successful" - FAILED = "unsuccessful" - class OutputDoc(BaseModel): initial_structure: Structure = Field(None, description="Input Structure object") optimized_structure: Optional[Structure] = Field( From 29e1998796fc501ca6bc2a53deb274949295a9c2 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 13:20:36 -0700 Subject: [PATCH 090/203] added jdftx_job wrapper and should_stop_children function as well as cleaned up some imports --- src/atomate2/jdftx/jobs/base.py | 31 +++++++++++++++++++++++++------ src/atomate2/jdftx/run.py | 15 ++++++++++++++- 2 files changed, 39 insertions(+), 7 deletions(-) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index efef80eddc..225b79b875 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -17,9 +17,7 @@ from atomate2.jdftx.sets.base import JdftxInputGenerator from atomate2.jdftx.files import write_jdftx_input_set - - -from atomate2.jdftx.run import run_jdftx +from atomate2.jdftx.run import run_jdftx, should_stop_children #if TYPE_CHECKING: from pymatgen.core import Structure @@ -51,7 +49,22 @@ "ionpos", ] +def jdftx_job(method: Callable) -> job: + """ + Decorate the ``make`` method of JDFTx job makers. + Parameters + ---------- + method : callable + A BaseJdftxMaker.make method. This should not be specified directly and is + implied by the decorator. + + Returns + ------- + callable + A decorated version of the make function that will generate JDFTx jobs. + """ + return job(method, data=_DATA_OBJECTS, output_schema=TaskDoc) @dataclass @@ -69,7 +82,8 @@ class BaseJdftxMaker(Maker): Keyword arguments that will get passed to :obj:`.write_jdftx_input_set`. run_jdftx_kwargs : dict Keyword arguments that will get passed to :obj:`.run_jdftx`. - + task_document_kwargs : dict + Keyword arguments that will get passed to :obj:`.TaskDoc.from_directory`. """ @@ -77,7 +91,7 @@ class BaseJdftxMaker(Maker): input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) write_input_set_kwargs: dict = field(default_factory=dict) run_jdftx_kwargs: dict = field(default_factory=dict) - + task_document_kwargs: dict = field(default_factory=dict) def make( self, structure: Structure @@ -105,6 +119,10 @@ def make( current_dir = Path.cwd() files = [str(f) for f in current_dir.glob('*') if f.is_file()] + task_doc = get_jdftx_task_document(current_dir, **self.task_document_kwargs) + + stop_children = should_stop_children(task_doc) + return Response( stop_children=stop_children, stored_data={"custodian": task_doc.custodian}, @@ -115,4 +133,5 @@ def make( def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: """Get JDFTx Task Document using atomate2 settings.""" - return TaskDoc.from_directory(path, **kwargs) \ No newline at end of file + return TaskDoc.from_directory(path, **kwargs) + diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 10f537f071..37758ba0da 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -5,6 +5,7 @@ from jobflow.utils import ValueEnum from atomate2.jdftx.jobs.jobs import JDFTxJob +from atomate2.jdftx.schemas.task import TaskDoc, JDFTxStatus class JobType(ValueEnum): """ @@ -28,4 +29,16 @@ def run_jdftx( job.run() -#need to call job = run_jdftx() to run calc \ No newline at end of file +#need to call job = run_jdftx() to run calc + +def should_stop_children( + task_document: TaskDoc, +) -> bool: + """ + Parse JDFTx TaskDoc and decide whether to stop child processes. + If JDFTx failed, stop child processes. + """ + if task_document.state == JDFTxStatus.SUCCESS: + return False + else: + return True \ No newline at end of file From 58ebcfa92a7f80f13611b3e10263eb0fef84f1fa Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 13:23:51 -0700 Subject: [PATCH 091/203] removed ASE dependency and fixed import paths in JDFTXOutfileSlice and JOutStructures.py --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 3 +-- src/atomate2/jdftx/io/JOutStructures.py | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 3886fe6d3c..4add91181a 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -1,13 +1,12 @@ import os from functools import wraps import math -from ase import Atom, Atoms from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice import numpy as np from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons -from jdftx.io.JOutStructures import JOutStructures +from atomate2.jdftx.io.JOutStructures import JOutStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional diff --git a/src/atomate2/jdftx/io/JOutStructures.py b/src/atomate2/jdftx/io/JOutStructures.py index 41a8f98660..bd62dc0c57 100644 --- a/src/atomate2/jdftx/io/JOutStructures.py +++ b/src/atomate2/jdftx/io/JOutStructures.py @@ -1,5 +1,5 @@ from typing import Any -from jdftx.io.JOutStructure import JOutStructure +from atomate2.jdftx.io.JOutStructure import JOutStructure from dataclasses import dataclass From c2e62fc7fd1b41779e90324f7cf3d35090bc0b65 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 13:27:24 -0700 Subject: [PATCH 092/203] wrapped make method of BaseJdftxMaker in jdftx_job() --- src/atomate2/jdftx/jobs/base.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 225b79b875..0cd35ef402 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -93,6 +93,7 @@ class BaseJdftxMaker(Maker): run_jdftx_kwargs: dict = field(default_factory=dict) task_document_kwargs: dict = field(default_factory=dict) + @jdftx_job def make( self, structure: Structure ) -> Response: From 790f526b7b5f36a183dfd97ce3c4976dc2deb55f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 14:31:44 -0600 Subject: [PATCH 093/203] fixed imports + added t_s property to JDFTXOutfile --- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 33 ++++++++++++++++------ src/atomate2/jdftx/io/JEiter.py | 6 +++- src/atomate2/jdftx/io/JEiters.py | 1 + src/atomate2/jdftx/io/JOutStructure.py | 2 ++ src/atomate2/jdftx/io/JOutStructures.py | 33 +++++++++++++++++++--- tests/jdftx/io/test_JDFTXInfile_tags.py | 12 ++++++++ tests/jdftx/io/test_JDFTXOutfile.py | 10 +++++-- tests/jdftx/io/test_JEiters.py | 2 +- tests/jdftx/io/test_JOutStructure.py | 2 +- tests/jdftx/io/test_JOutStructures.py | 2 +- 10 files changed, 83 insertions(+), 20 deletions(-) create mode 100644 tests/jdftx/io/test_JDFTXInfile_tags.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 3886fe6d3c..7fcc053027 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -7,7 +7,7 @@ from dataclasses import dataclass, field import scipy.constants as const from atomate2.jdftx.io.data import atom_valence_electrons -from jdftx.io.JOutStructures import JOutStructures +from atomate2.jdftx.io.JOutStructures import JOutStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from typing import List, Optional @@ -216,14 +216,29 @@ class JDFTXOutfileSlice(ClassPrintFormatter): has_solvation: bool = False fluid: str = None - #@ Cooper added @# - Ecomponents: dict = field(default_factory=dict) - is_gc: bool = False # is it a grand canonical calculation - trajectory_positions: list[list[list[float]]] = None - trajectory_lattice: list[list[list[float]]] = None - trajectory_forces: list[list[list[float]]] = None - trajectory_ecomponents: list[dict] = None - # is_converged: bool = None #TODO implement this + # #@ Cooper added @# + # Ecomponents: dict = field(default_factory=dict) + # is_gc: bool = False # is it a grand canonical calculation + # trajectory_positions: list[list[list[float]]] = None + # trajectory_lattice: list[list[list[float]]] = None + # trajectory_forces: list[list[list[float]]] = None + # trajectory_ecomponents: list[dict] = None + # # is_converged: bool = None #TODO implement this + + @property + def t_s(self) -> float: + ''' + Returns the total time in seconds for the calculation + + Returns: + ------- + t_s: float + The total time in seconds for the calculation + ''' + t_s = None + if self.jstrucs: + t_s = self.jstrucs.t_s + return t_s @property diff --git a/src/atomate2/jdftx/io/JEiter.py b/src/atomate2/jdftx/io/JEiter.py index 2fd6506b55..daef0bfa7b 100644 --- a/src/atomate2/jdftx/io/JEiter.py +++ b/src/atomate2/jdftx/io/JEiter.py @@ -218,4 +218,8 @@ def set_nElectrons(self, fillings_line: str) -> None: fillings_line: str A line of text from a JDFTx out file containing the electronic minimization data ''' - self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") \ No newline at end of file + self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") + + +def deletme(): + print("deleteme") \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py index 07d820dd15..395b2a044d 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/JEiters.py @@ -1,6 +1,7 @@ from atomate2.jdftx.io.JEiter import JEiter + class JEiters(list): ''' Class object for collecting and storing a series of SCF steps done between diff --git a/src/atomate2/jdftx/io/JOutStructure.py b/src/atomate2/jdftx/io/JOutStructure.py index ef25f3f96b..99f7e48fdc 100644 --- a/src/atomate2/jdftx/io/JOutStructure.py +++ b/src/atomate2/jdftx/io/JOutStructure.py @@ -122,6 +122,8 @@ def correct_iter_type(self, iter_type: str | None) -> str | None: iter_type = "LatticeMinimize" elif "ionic" in iter_type.lower(): iter_type = "IonicMinimize" + else: + iter_type = None return iter_type diff --git a/src/atomate2/jdftx/io/JOutStructures.py b/src/atomate2/jdftx/io/JOutStructures.py index 41a8f98660..fdfa079908 100644 --- a/src/atomate2/jdftx/io/JOutStructures.py +++ b/src/atomate2/jdftx/io/JOutStructures.py @@ -1,7 +1,5 @@ from typing import Any -from jdftx.io.JOutStructure import JOutStructure - - +from atomate2.jdftx.io.JOutStructure import JOutStructure from dataclasses import dataclass @@ -18,6 +16,11 @@ class JOutStructures(list[JOutStructure], JOutStructure): geom_converged_reason: str = None elec_converged: bool = False elec_converged_reason: str = None + _t_s: float = None + + def __init__(self, *args: Any, **kwargs: Any): + super().__init__(*args, **kwargs) + self._t_s = None @classmethod @@ -31,7 +34,7 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) ''' - super().__init__([]) + #super().__init__([]) instance = cls() if not iter_type in ["IonicMinimize", "LatticeMinimize"]: iter_type = instance.correct_iter_type(iter_type) @@ -41,7 +44,29 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): if instance.iter_type is None and len(instance) > 1: raise Warning("iter type interpreted as single-point calculation, but \ multiple structures found") + # instance._t_s = None return instance + + @property + def t_s(self) -> float: + ''' + Returns the total time in seconds for the calculation + + Returns: + ------- + t_s: float + The total time in seconds for the calculation + ''' + if not self._t_s is None: + return self._t_s + else: + if len(self): + if self.iter_type in ["single point", None]: + self._t_s = self[-1].elecMinData[-1].t_s + else: + self._t_s = self[-1].t_s + return self._t_s + def __getattr__(self, name): try: diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_JDFTXInfile_tags.py new file mode 100644 index 0000000000..cc12e17a14 --- /dev/null +++ b/tests/jdftx/io/test_JDFTXInfile_tags.py @@ -0,0 +1,12 @@ +from atomate2.jdftx.io.JEiter import JEiter +from pytest import approx +import pytest +from pymatgen.util.typing import PathLike +from pymatgen.core.units import Ha_to_eV +from atomate2.jdftx.io.JDFTXInfile_master_format import * + + +tag_ex = "fluid-anion" + +get_tag_object(tag_ex) + diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index 23fc1a30fe..ddf8dcc85f 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -36,7 +36,8 @@ "Eloc": 29663.3545152997867262*Ha_to_eV, "EH": -15284.4385436602351547*Ha_to_eV, "Eewald": -16901.4696647211094387*Ha_to_eV, - "nSlices": 1 + "nSlices": 1, + "t_s": 165.87 } example_latmin_known = { @@ -68,7 +69,8 @@ "Eloc": -40.0429414587348518*Ha_to_eV, "EH": 28.5721759138337354*Ha_to_eV, "Eewald": -214.7213057123609019*Ha_to_eV, - "nSlices": 7 + "nSlices": 7, + "t_s": 314.16 } example_ionmin_known = { @@ -100,7 +102,8 @@ "Eloc": -79647.5920994735934073*Ha_to_eV, "EH": 39775.3166089357473538*Ha_to_eV, "Eewald": 38803.1912795634780196*Ha_to_eV, - "nSlices": 1 + "nSlices": 1, + "t_s": 2028.57 } @pytest.mark.parametrize("filename,known", @@ -158,6 +161,7 @@ def test_JDFTXOutfile_fromfile( assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) # assert len(jout) == known["nSlices"] + assert jout.t_s == approx(known["t_s"]) test_JDFTXOutfile_fromfile(ex_files_dir / Path("example_sp.out"), example_sp_known) diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py index 7bbfa2799d..a6727e8781 100644 --- a/tests/jdftx/io/test_JEiters.py +++ b/tests/jdftx/io/test_JEiters.py @@ -1,4 +1,4 @@ -from jdftx.io.JEiter import JEiter +from atomate2.jdftx.io.JEiter import JEiter from pytest import approx import pytest from pymatgen.util.typing import PathLike diff --git a/tests/jdftx/io/test_JOutStructure.py b/tests/jdftx/io/test_JOutStructure.py index 5f1c7cab6a..71c07f20c5 100644 --- a/tests/jdftx/io/test_JOutStructure.py +++ b/tests/jdftx/io/test_JOutStructure.py @@ -1,7 +1,7 @@ from pytest import approx import pytest from pymatgen.core.units import Ha_to_eV -from jdftx.io.JOutStructure import JOutStructure +from atomate2.jdftx.io.JOutStructure import JOutStructure from pathlib import Path from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV, bohr_to_ang diff --git a/tests/jdftx/io/test_JOutStructures.py b/tests/jdftx/io/test_JOutStructures.py index 9b0d43d044..e65aa576e5 100644 --- a/tests/jdftx/io/test_JOutStructures.py +++ b/tests/jdftx/io/test_JOutStructures.py @@ -1,7 +1,7 @@ from pytest import approx import pytest from pymatgen.core.units import Ha_to_eV -from jdftx.io.JOutStructures import JOutStructures +from atomate2.jdftx.io.JOutStructures import JOutStructures from pathlib import Path from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV, bohr_to_ang From 1715a733bd791aeac07ad0512d2b42faeae8fa81 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 14:33:01 -0600 Subject: [PATCH 094/203] just committing for less work --- tests/jdftx/io/deleteme.ipynb | 1611 ++++++++++++++++++++++++++------- 1 file changed, 1259 insertions(+), 352 deletions(-) diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb index 2c3014e391..1c0eeb3576 100644 --- a/tests/jdftx/io/deleteme.ipynb +++ b/tests/jdftx/io/deleteme.ipynb @@ -21,71 +21,71 @@ "\n", "Traceback (most recent call last): File \"\", line 198, in _run_module_as_main\n", " File \"\", line 88, in _run_code\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", " app.launch_new_instance()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", " app.start()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", " self.io_loop.start()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", " self.asyncio_loop.run_forever()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", " self._run_once()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", " handle._run()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", " self._context.run(self._callback, *self._args)\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", " await self.process_one()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", " await dispatch(*args)\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", " await result\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", " await super().execute_request(stream, ident, parent)\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", " reply_content = await reply_content\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", " res = shell.run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", " return super().run_cell(*args, **kwargs)\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", " result = self._run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", " result = runner(coro)\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", " coro.send(None)\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", " has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", " if await self.run_code(code, result, async_=asy):\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", " exec(code_obj, self.user_global_ns, self.user_ns)\n", - " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_30652/2655105922.py\", line 2, in \n", + " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_15158/2655105922.py\", line 2, in \n", " from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", " SETTINGS = Atomate2Settings()\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", " super().__init__(\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", " self.__pydantic_validator__.validate_python(data, self_instance=self)\n", " File \"/Users/richb/vs/atomate2/src/atomate2/settings.py\", line 256, in load_default_settings\n", " from monty.serialization import loadfn\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", " from monty.json import MontyDecoder, MontyEncoder\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", " import torch\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", " from .functional import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", " import torch.nn.functional as F\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", " from .modules import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", " from .transformer import TransformerEncoder, TransformerDecoder, \\\n", - " File \"/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n", - "/Users/richb/anaconda3/envs/dev_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", + "/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n" ] } @@ -103,360 +103,1267 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 63, "metadata": {}, "outputs": [], "source": [ - "from os import getcwd\n", - "ex_files_dir = Path(getcwd()) / \"example_files\"\n", + "import os\n", + "from functools import wraps\n", + "import math\n", + "from ase import Atom, Atoms\n", + "from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice\n", + "import numpy as np\n", + "from dataclasses import dataclass, field\n", + "import scipy.constants as const\n", + "from atomate2.jdftx.io.data import atom_valence_electrons\n", + "from atomate2.jdftx.io.JOutStructures import JOutStructures\n", + "from pymatgen.core import Structure\n", + "from pymatgen.core.trajectory import Trajectory\n", + "from typing import List, Optional\n", + "from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang\n", "\n", - "ex_infile1_fname = ex_files_dir / \"CO.in\"" + "\n", + "class ClassPrintFormatter():\n", + " def __str__(self) -> str:\n", + " '''generic means of printing class to command line in readable format'''\n", + " return str(self.__class__) + '\\n' + '\\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__)))\n", + "\n", + "\n", + "def get_start_lines(text: list[str], start_key: Optional[str]=\"*************** JDFTx\", add_end: Optional[bool]=False) -> list[int]:\n", + " '''\n", + " Get the line numbers corresponding to the beginning of seperate JDFTx calculations\n", + " (in case of multiple calculations appending the same out file)\n", + "\n", + " Args:\n", + " text: output of read_file for out file\n", + " '''\n", + " start_lines = []\n", + " for i, line in enumerate(text):\n", + " if start_key in line:\n", + " start_lines.append(i)\n", + " if add_end:\n", + " start_lines.append(i)\n", + " return start_lines\n", + "\n", + "def find_key_first(key_input, tempfile):\n", + " '''\n", + " Finds first instance of key in output file. \n", + "\n", + " Parameters\n", + " ----------\n", + " key_input: str\n", + " key string to match\n", + " tempfile: List[str]\n", + " output from readlines() function in read_file method\n", + " '''\n", + " key_input = str(key_input)\n", + " line = None\n", + " for i in range(0,len(tempfile)):\n", + " if key_input in tempfile[i]:\n", + " line = i\n", + " break\n", + " return line\n", + "\n", + "\n", + "def find_key(key_input, tempfile):\n", + " '''\n", + " Finds last instance of key in output file. \n", + "\n", + " Parameters\n", + " ----------\n", + " key_input: str\n", + " key string to match\n", + " tempfile: List[str]\n", + " output from readlines() function in read_file method\n", + " '''\n", + " key_input = str(key_input)\n", + " line = None\n", + " lines = find_all_key(key_input, tempfile)\n", + " if len(lines):\n", + " line = lines[-1]\n", + " # line = None\n", + " # for i in range(0,len(tempfile)):\n", + " # if key_input in tempfile[i]:\n", + " # line = i\n", + " return line\n", + "\n", + "\n", + "def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]:\n", + " '''\n", + " Find all lines that exactly begin with key_input in a range of lines\n", + "\n", + " Parameters\n", + " ----------\n", + " key_input: str\n", + " key string to match\n", + " tempfile: List[str]\n", + " output from readlines() function in read_file method\n", + " startline: int\n", + " line to start searching from\n", + " endline: int\n", + " line to stop searching at\n", + " skip_pound: bool\n", + " whether to skip lines that begin with a pound sign\n", + "\n", + " Returns\n", + " -------\n", + " L: list[int]\n", + " list of line numbers where key_input occurs\n", + " \n", + " '''\n", + " key_input = str(key_input)\n", + " startlen = len(key_input)\n", + " L = []\n", + "\n", + " if endline == -1:\n", + " endline = len(tempfile)\n", + " for i in range(startline,endline):\n", + " line = tempfile[i]\n", + " if skip_pound == True:\n", + " for j in range(10): #repeat to make sure no really weird formatting\n", + " line = line.lstrip()\n", + " line = line.lstrip('#')\n", + " line = line[0:startlen]\n", + " if line == key_input:\n", + " L.append(i)\n", + " if not L:\n", + " L = [len(tempfile)]\n", + " return L\n", + "\n", + "def key_exists(key_input, tempfile):\n", + " line = find_key(key_input, tempfile)\n", + " if line == None:\n", + " return False\n", + " else:\n", + " return True\n", + "\n", + "def find_all_key(key_input, tempfile, startline = 0):\n", + " # Ben: I don't think this is deprecated by find_first_range_key, since this function\n", + " # doesn't require the key to be at the beginning of the line\n", + " #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key\n", + " #finds all lines where key occurs in in lines\n", + " L = [] #default\n", + " key_input = str(key_input)\n", + " for i in range(startline,len(tempfile)):\n", + " if key_input in tempfile[i]:\n", + " L.append(i)\n", + " return L\n", + "\n", + "@dataclass\n", + "class JDFTXOutfileSlice(ClassPrintFormatter):\n", + " '''\n", + " A class to read and process a JDFTx out file\n", + "\n", + " Attributes:\n", + " see JDFTx documentation for tag info and typing\n", + " '''\n", + "\n", + " prefix: str = None\n", + "\n", + " jstrucs: JOutStructures = None\n", + " jsettings_fluid: JMinSettingsFluid = None\n", + " jsettings_electronic: JMinSettingsElectronic = None\n", + " jsettings_lattice: JMinSettingsLattice = None\n", + " jsettings_ionic: JMinSettingsIonic = None\n", + "\n", + " xc_func: str = None\n", + "\n", + " lattice_initial: list[list[float]] = None\n", + " lattice_final: list[list[float]] = None\n", + " lattice: list[list[float]] = None\n", + " a: float = None\n", + " b: float = None\n", + " c: float = None\n", + "\n", + " fftgrid: list[int] = None\n", + " geom_opt: bool = None\n", + " geom_opt_type: str = None\n", + "\n", + " # grouping fields related to electronic parameters.\n", + " # Used by the get_electronic_output() method\n", + " _electronic_output = [ \n", + " \"EFermi\", \"Egap\", \"Emin\", \"Emax\", \"HOMO\",\n", + " \"LUMO\", \"HOMO_filling\", \"LUMO_filling\", \"is_metal\"\n", + " ]\n", + " EFermi: float = None\n", + " Egap: float = None\n", + " Emin: float = None\n", + " Emax: float = None\n", + " HOMO: float = None\n", + " LUMO: float = None\n", + " HOMO_filling: float = None\n", + " LUMO_filling: float = None\n", + " is_metal: bool = None\n", + "\n", + " broadening_type: str = None\n", + " broadening: float = None\n", + " kgrid: list = None\n", + " truncation_type: str = None\n", + " truncation_radius: float = None\n", + " pwcut: float = None\n", + " rhocut: float = None\n", + "\n", + " pp_type: str = None\n", + " total_electrons: float = None\n", + " semicore_electrons: int = None\n", + " valence_electrons: float = None\n", + " total_electrons_uncharged: int = None\n", + " semicore_electrons_uncharged: int = None\n", + " valence_electrons_uncharged: int = None\n", + " Nbands: int = None\n", + "\n", + " atom_elements: list = None\n", + " atom_elements_int: list = None\n", + " atom_types: list = None\n", + " spintype: str = None\n", + " Nspin: int = None\n", + " Nat: int = None\n", + " atom_coords_initial: list[list[float]] = None\n", + " atom_coords_final: list[list[float]] = None\n", + " atom_coords: list[list[float]] = None\n", + "\n", + " has_solvation: bool = False\n", + " fluid: str = None\n", + "\n", + " # #@ Cooper added @#\n", + " # Ecomponents: dict = field(default_factory=dict)\n", + " # is_gc: bool = False # is it a grand canonical calculation\n", + " # trajectory_positions: list[list[list[float]]] = None\n", + " # trajectory_lattice: list[list[list[float]]] = None\n", + " # trajectory_forces: list[list[list[float]]] = None\n", + " # trajectory_ecomponents: list[dict] = None\n", + " # # is_converged: bool = None #TODO implement this\n", + "\n", + " @property\n", + " def t_s(self) -> float:\n", + " '''\n", + " Returns the total time in seconds for the calculation\n", + "\n", + " Returns:\n", + " -------\n", + " t_s: float\n", + " The total time in seconds for the calculation\n", + " '''\n", + " t_s = None\n", + " if self.jstrucs:\n", + " t_s = self.jstrucs.t_s\n", + " return t_s\n", + " \n", + "\n", + " @property\n", + " def is_converged(self) -> bool:\n", + " '''\n", + " Returns True if the electronic and geometric optimization have converged\n", + " (or only the former if a single-point calculation)\n", + " '''\n", + " converged = self.jstrucs.elec_converged\n", + " if self.geom_opt:\n", + " converged = converged and self.jstrucs.geom_converged\n", + " return converged\n", + "\n", + "\n", + " @property\n", + " def trajectory(self) -> Trajectory:\n", + " '''\n", + " Returns a pymatgen trajectory object\n", + " '''\n", + " constant_lattice = self.jsettings_lattice.nIterations == 0\n", + " traj = Trajectory.from_structures(\n", + " structures=self.jstrucs,\n", + " constant_lattice=constant_lattice\n", + " )\n", + " return traj\n", + "\n", + " \n", + " @property\n", + " def electronic_output(self) -> dict:\n", + " '''\n", + " Return a dictionary with all relevant electronic information.\n", + " Returns values corresponding to these keys in _electronic_output\n", + " field.\n", + " '''\n", + " dct = {}\n", + " for field in self.__dataclass_fields__:\n", + " if field in self._electronic_output:\n", + " value = getattr(self, field)\n", + " dct[field] = value\n", + " return dct\n", + " \n", + " \n", + " @property\n", + " def structure(self) -> Structure:\n", + " structure = self.jstrucs[-1]\n", + " return structure\n", + " \n", + " \n", + " @classmethod\n", + " def from_out_slice(cls, text: list[str]):\n", + " '''\n", + " Read slice of out file into a JDFTXOutfileSlice instance\n", + "\n", + " Parameters:\n", + " ----------\n", + " text: list[str]\n", + " file to read\n", + " '''\n", + " instance = cls()\n", + "\n", + " instance._set_min_settings(text)\n", + " instance._set_geomopt_vars(text)\n", + " instance._set_jstrucs(text)\n", + " instance.prefix = instance._get_prefix(text)\n", + " spintype, Nspin = instance._get_spinvars(text)\n", + " instance.xc_func =instance._get_xc_func(text)\n", + " instance.spintype = spintype\n", + " instance.Nspin = Nspin\n", + " broadening_type, broadening = instance._get_broadeningvars(text)\n", + " instance.broadening_type = broadening_type\n", + " instance.broadening = broadening\n", + " instance.kgrid = instance._get_kgrid(text)\n", + " truncation_type, truncation_radius = instance._get_truncationvars(text)\n", + " instance.truncation_type = truncation_type\n", + " instance.truncation_radius = truncation_radius\n", + " instance.pwcut = instance._get_pw_cutoff(text)\n", + " instance.rhocut = instance._get_rho_cutoff(text)\n", + " instance.fftgrid = instance._get_fftgrid(text)\n", + " instance._set_eigvars(text)\n", + " instance._set_orb_fillings()\n", + " instance.is_metal = instance._determine_is_metal()\n", + " instance._set_fluid(text)\n", + " instance._set_total_electrons(text)\n", + " instance._set_Nbands(text)\n", + " instance._set_atom_vars(text)\n", + " instance._set_pseudo_vars(text)\n", + " instance._set_lattice_vars(text)\n", + " instance.has_solvation = instance.check_solvation()\n", + "\n", + " \n", + "\n", + " #@ Cooper added @#\n", + " instance.is_gc = key_exists('target-mu', text)\n", + " instance._set_ecomponents(text)\n", + " # instance._build_trajectory(templines)\n", + "\n", + " return instance\n", + " \n", + "\n", + " def _get_xc_func(self, text: list[str]) -> str:\n", + " '''\n", + " Get the exchange-correlation functional used in the calculation\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " \n", + " Returns\n", + " -------\n", + " xc_func: str\n", + " exchange-correlation functional used\n", + " '''\n", + " line = find_key('elec-ex-corr', text)\n", + " xc_func = text[line].strip().split()[-1].strip()\n", + " return xc_func\n", + " \n", + " \n", + "\n", + " def _get_prefix(self, text: list[str]) -> str:\n", + " '''\n", + " Get output prefix from the out file\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + "\n", + " Returns\n", + " -------\n", + " prefix: str\n", + " prefix of dump files for JDFTx calculation\n", + " '''\n", + " prefix = None\n", + " line = find_key('dump-name', text)\n", + " dumpname = text[line].split()[1]\n", + " if \".\" in dumpname:\n", + " prefix = dumpname.split('.')[0]\n", + " return prefix\n", + " \n", + " def _get_spinvars(self, text: list[str]) -> tuple[str, int]:\n", + " '''\n", + " Set spintype and Nspin from out file text for instance\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + "\n", + " Returns\n", + " -------\n", + " spintype: str\n", + " type of spin in calculation\n", + " Nspin: int\n", + " number of spin types in calculation\n", + " '''\n", + " line = find_key('spintype ', text)\n", + " spintype = text[line].split()[1]\n", + " if spintype == 'no-spin':\n", + " spintype = None\n", + " Nspin = 1\n", + " elif spintype == 'z-spin':\n", + " Nspin = 2\n", + " else:\n", + " raise NotImplementedError('have not considered this spin yet')\n", + " return spintype, Nspin\n", + " \n", + " def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]:\n", + " '''\n", + " Get broadening type and value from out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + "\n", + " Returns\n", + " -------\n", + " broadening_type: str\n", + " type of electronic smearing\n", + " broadening: float\n", + " parameter for electronic smearing\n", + " '''\n", + " line = find_key('elec-smearing ', text)\n", + " if not line is None:\n", + " broadening_type = text[line].split()[1]\n", + " broadening = float(text[line].split()[2])\n", + " else:\n", + " broadening_type = None\n", + " broadening = 0\n", + " return broadening_type, broadening\n", + " \n", + " def _get_truncationvars(self, text:list[str]) -> tuple[str, float]:\n", + " '''\n", + " Get truncation type and value from out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + "\n", + " Returns\n", + " -------\n", + " truncation_type: str\n", + " type of coulomb truncation\n", + " truncation_radius: float | None\n", + " radius of truncation (if truncation_type is spherical)\n", + " '''\n", + " maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire',\n", + " 'Spherical': 'spherical', 'Isolated': 'box'}\n", + " line = find_key('coulomb-interaction', text)\n", + " truncation_type = None\n", + " truncation_radius = None\n", + " if not line is None:\n", + " truncation_type = text[line].split()[1]\n", + " truncation_type = maptypes[truncation_type]\n", + " direc = None\n", + " if len(text[line].split()) == 3:\n", + " direc = text[line].split()[2]\n", + " if truncation_type == 'slab' and direc != '001':\n", + " raise ValueError('BGW slab Coulomb truncation must be along z!')\n", + " if truncation_type == 'wire' and direc != '001':\n", + " raise ValueError('BGW wire Coulomb truncation must be periodic in z!')\n", + " if truncation_type == 'error':\n", + " raise ValueError('Problem with this truncation!')\n", + " if truncation_type == 'spherical':\n", + " line = find_key('Initialized spherical truncation of radius', text)\n", + " truncation_radius = float(text[line].split()[5]) / ang_to_bohr\n", + " return truncation_type, truncation_radius\n", + " \n", + " \n", + " def _get_pw_cutoff(self, text:list[str]) -> float:\n", + " '''\n", + " Get the electron cutoff from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " line = find_key('elec-cutoff ', text)\n", + " pwcut = float(text[line].split()[1]) * Ha_to_eV\n", + " return pwcut\n", + " \n", + " \n", + " def _get_rho_cutoff(self, text:list[str]) -> float:\n", + " '''\n", + " Get the electron cutoff from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " line = find_key('elec-cutoff ', text)\n", + " lsplit = text[line].split()\n", + " if len(lsplit) == 3:\n", + " rhocut = float(lsplit[2]) * Ha_to_eV\n", + " else:\n", + " pwcut = self.pwcut\n", + " if self.pwcut is None:\n", + " pwcut = self._get_pw_cutoff(text)\n", + " rhocut = float(pwcut * 4)\n", + " return rhocut\n", + " \n", + "\n", + " def _get_fftgrid(self, text:list[str]) -> list[int]:\n", + " '''\n", + " Get the FFT grid from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " line = find_key_first('Chosen fftbox size', text)\n", + " fftgrid = [int(x) for x in text[line].split()[6:9]]\n", + " return fftgrid\n", + " \n", + "\n", + " def _get_kgrid(self, text:list[str]) -> list[int]:\n", + " '''\n", + " Get the kpoint grid from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " line = find_key('kpoint-folding ', text)\n", + " kgrid = [int(x) for x in text[line].split()[1:4]]\n", + " return kgrid\n", + " \n", + " \n", + " def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]:\n", + " '''\n", + " Get the eigenvalue statistics from the out file text\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " prefix: str\n", + " prefix for the eigStats section in the out file\n", + " \n", + " Returns\n", + " -------\n", + " varsdict: dict[str, float]\n", + " dictionary of eigenvalue statistics\n", + " '''\n", + " varsdict = {}\n", + " _prefix = \"\"\n", + " if not prefix is None:\n", + " _prefix = f\"{prefix}.\"\n", + " line = find_key(f'Dumping \\'{_prefix}eigStats\\' ...', text)\n", + " if line is None:\n", + " raise ValueError('Must run DFT job with \"dump End EigStats\" to get summary gap information!')\n", + " varsdict[\"Emin\"] = float(text[line+1].split()[1]) * Ha_to_eV\n", + " varsdict[\"HOMO\"] = float(text[line+2].split()[1]) * Ha_to_eV\n", + " varsdict[\"EFermi\"] = float(text[line+3].split()[2]) * Ha_to_eV\n", + " varsdict[\"LUMO\"] = float(text[line+4].split()[1]) * Ha_to_eV\n", + " varsdict[\"Emax\"] = float(text[line+5].split()[1]) * Ha_to_eV\n", + " varsdict[\"Egap\"] = float(text[line+6].split()[2]) * Ha_to_eV\n", + " return varsdict\n", + " \n", + " \n", + " def _set_eigvars(self, text:list[str]) -> None:\n", + " '''\n", + " Set the eigenvalue statistics variables\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " eigstats = self._get_eigstats_varsdict(text, self.prefix)\n", + " self.Emin = eigstats[\"Emin\"]\n", + " self.HOMO = eigstats[\"HOMO\"]\n", + " self.EFermi = eigstats[\"EFermi\"]\n", + " self.LUMO = eigstats[\"LUMO\"]\n", + " self.Emax = eigstats[\"Emax\"]\n", + " self.Egap = eigstats[\"Egap\"]\n", + " \n", + "\n", + " def _get_pp_type(self, text:list[str]) -> str:\n", + " '''\n", + " Get the pseudopotential type used in calculation\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + "\n", + " Returns\n", + " ----------\n", + " pptype: str\n", + " Pseudopotential library used\n", + " '''\n", + " skey = \"Reading pseudopotential file\"\n", + " line = find_key(skey, text)\n", + " ppfile_example = text[line].split(skey)[1].split(\":\")[0].strip(\"'\")\n", + " pptype = None\n", + " readable = [\"GBRV\", \"SG15\"]\n", + " for _pptype in readable:\n", + " if _pptype in ppfile_example:\n", + " if not pptype is None:\n", + " if ppfile_example.index(pptype) < ppfile_example.index(_pptype):\n", + " pptype = _pptype\n", + " else:\n", + " pass\n", + " else:\n", + " pptype = _pptype\n", + " if pptype is None:\n", + " raise ValueError(f\"Could not determine pseudopotential type from file name {ppfile_example}\")\n", + " return pptype\n", + " \n", + " \n", + " def _set_pseudo_vars(self, text:list[str]) -> None:\n", + " '''\n", + " Set the pseudopotential variables \n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " self.pp_type = self._get_pp_type(text)\n", + " if self.pp_type == \"SG15\":\n", + " self._set_pseudo_vars_SG15(text)\n", + " elif self.pp_type == \"GBRV\":\n", + " self._set_pseudo_vars_GBRV(text)\n", + " \n", + " \n", + " def _set_pseudo_vars_SG15(self, text:list[str]) -> None:\n", + " '''\n", + " Set the pseudopotential variables for SG15 pseudopotentials\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " startline = find_key('---------- Setting up pseudopotentials ----------', text)\n", + " endline = find_first_range_key('Initialized ', text, startline = startline)[0]\n", + " lines = find_all_key('valence electrons', text)\n", + " lines = [x for x in lines if x < endline and x > startline]\n", + " atom_total_elec = [int(float(text[x].split()[0])) for x in lines]\n", + " total_elec_dict = dict(zip(self.atom_types, atom_total_elec))\n", + " element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements])\n", + " element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements])\n", + " element_semicore_electrons = element_total_electrons - element_valence_electrons\n", + " self.total_electrons_uncharged = np.sum(element_total_electrons)\n", + " self.valence_electrons_uncharged = np.sum(element_valence_electrons)\n", + " self.semicore_electrons_uncharged = np.sum(element_semicore_electrons)\n", + " self.semicore_electrons = self.semicore_electrons_uncharged\n", + " self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged\n", + "\n", + "\n", + " def _set_pseudo_vars_GBRV(self, text:list[str]) -> None:\n", + " ''' TODO: implement this method\n", + " '''\n", + " self.total_electrons_uncharged = None\n", + " self.valence_electrons_uncharged = None\n", + " self.semicore_electrons_uncharged = None\n", + " self.semicore_electrons = None\n", + " self.valence_electrons = None\n", + "\n", + "\n", + " def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]:\n", + " '''\n", + " Collect the lines of settings from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " start_flag: str\n", + " key to start collecting settings lines\n", + "\n", + " Returns\n", + " -------\n", + " lines: list[int]\n", + " list of line numbers where settings occur\n", + " '''\n", + " started = False\n", + " lines = []\n", + " for i, line in enumerate(text):\n", + " if started:\n", + " if line.strip().split()[-1].strip() == \"\\\\\":\n", + " lines.append(i)\n", + " else:\n", + " started = False\n", + " elif start_flag in line:\n", + " started = True\n", + " #lines.append(i) # we DONT want to do this\n", + " elif len(lines):\n", + " break\n", + " return lines\n", + " \n", + "\n", + " def _create_settings_dict(self, text:list[str], start_flag:str) -> dict:\n", + " '''\n", + " Create a dictionary of settings from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " start_flag: str\n", + " key to start collecting settings lines\n", + "\n", + " Returns\n", + " -------\n", + " settings_dict: dict\n", + " dictionary of settings\n", + " '''\n", + " lines = self._collect_settings_lines(text, start_flag)\n", + " settings_dict = {}\n", + " for line in lines:\n", + " line_text_list = text[line].strip().split()\n", + " key = line_text_list[0]\n", + " value = line_text_list[1]\n", + " settings_dict[key] = value\n", + " return settings_dict\n", + " \n", + " \n", + " def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings:\n", + " '''\n", + " Get the settings object from the out file text\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " settings_class: JMinSettings\n", + " settings class to create object from\n", + " \n", + " Returns\n", + " -------\n", + " settings_obj: JMinSettings\n", + " settings object\n", + " '''\n", + " settings_dict = self._create_settings_dict(text, settings_class.start_flag)\n", + " if len(settings_dict):\n", + " settings_obj = settings_class(**settings_dict)\n", + " else:\n", + " settings_obj = None\n", + " return settings_obj\n", + " \n", + "\n", + " def _set_min_settings(self, text:list[str]) -> None:\n", + " '''\n", + " Set the settings objects from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid)\n", + " self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic)\n", + " self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice)\n", + " self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic)\n", + " \n", + "\n", + " def _set_geomopt_vars(self, text:list[str]) -> None:\n", + " ''' \n", + " Set vars geom_opt and geom_opt_type for initializing self.jstrucs\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " if self.jsettings_ionic is None or self.jsettings_lattice is None:\n", + " self._set_min_settings(text)\n", + " #\n", + " if self.jsettings_ionic is None or self.jsettings_lattice is None:\n", + " raise ValueError(\"Unknown issue in setting settings objects\")\n", + " else:\n", + " if self.jsettings_lattice.nIterations > 0:\n", + " self.geom_opt = True\n", + " self.geom_opt_type = \"lattice\"\n", + " elif self.jsettings_ionic.nIterations > 0:\n", + " self.geom_opt = True\n", + " self.geom_opt_type = \"ionic\"\n", + " else:\n", + " self.geom_opt = False\n", + " self.geom_opt_type = \"single point\"\n", + "\n", + "\n", + " def _set_jstrucs(self, text:list[str]) -> None:\n", + " '''\n", + " Set the JStructures object from the out file text\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type)\n", + "\n", + "\n", + " def _set_orb_fillings(self) -> None:\n", + " '''\n", + " Calculate and set HOMO and LUMO fillings\n", + " '''\n", + " if self.broadening_type is not None:\n", + " self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi)\n", + " self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi)\n", + " else:\n", + " self.HOMO_filling = (2 / self.Nspin)\n", + " self.LUMO_filling = 0\n", + "\n", + "\n", + " def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings?\n", + " '''\n", + " Set the fluid class variable\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " line = find_first_range_key('fluid ', text)\n", + " self.fluid = text[line[0]].split()[1]\n", + " if self.fluid == 'None':\n", + " self.fluid = None\n", + "\n", + "\n", + " def _set_total_electrons(self, text:str) -> None:\n", + " '''\n", + " Set the total_Electrons class variable\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " total_electrons = self.jstrucs[-1].elecMinData[-1].nElectrons\n", + " self.total_electrons = total_electrons\n", + " # lines = find_all_key('nElectrons', text)\n", + " # if len(lines) > 1:\n", + " # idx = 4\n", + " # else:\n", + " # idx = 1 #nElectrons was not printed in scf iterations then\n", + " # self.total_electrons = float(text[lines[-1]].split()[idx])\n", + " \n", + "\n", + " def _set_Nbands(self, text: list[str]) -> None:\n", + " '''\n", + " Set the Nbands class variable\n", + "\n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " lines = find_all_key('elec-n-bands', text)\n", + " line = lines[0]\n", + " nbands = int(text[line].strip().split()[-1].strip())\n", + " self.Nbands = nbands\n", + " \n", + "\n", + " def _set_atom_vars(self, text: list[str]) -> None:\n", + " '''\n", + " Set the atom variables\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file'''\n", + " startline = find_key('Input parsed successfully', text)\n", + " endline = find_key('---------- Initializing the Grid ----------', text)\n", + " lines = find_first_range_key('ion ', text, startline = startline, endline = endline)\n", + " atom_elements = [text[x].split()[1] for x in lines]\n", + " self.Nat = len(atom_elements)\n", + " atom_coords = [text[x].split()[2:5] for x in lines]\n", + " self.atom_coords_initial = np.array(atom_coords, dtype = float)\n", + " atom_types = []\n", + " for x in atom_elements:\n", + " if not x in atom_types:\n", + " atom_types.append(x)\n", + " self.atom_elements = atom_elements\n", + " mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1)))\n", + " self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements]\n", + " self.atom_types = atom_types\n", + " line = find_key('# Ionic positions in', text) + 1\n", + " coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float)\n", + " self.atom_coords_final = coords\n", + " self.atom_coords = self.atom_coords_final.copy()\n", + " \n", + "\n", + " def _set_lattice_vars(self, text: list[str]) -> None:\n", + " '''\n", + " Set the lattice variables\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " self.lattice_initial = self.jstrucs[0].lattice.matrix\n", + " self.lattice_final = self.jstrucs[-1].lattice.matrix\n", + " self.lattice = self.lattice_final.copy()\n", + " # This block was throwing errors\n", + " # lines = find_all_key('R =', text)\n", + " # line = lines[0]\n", + " # lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr\n", + " # self.lattice_initial = lattice_initial.copy()\n", + " # templines = find_all_key('LatticeMinimize', text)\n", + " # if len(templines) > 0:\n", + " # line = templines[-1]\n", + " # lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr\n", + " # self.lattice_final = lattice_final.copy()\n", + " # self.lattice = lattice_final.copy()\n", + " # else:\n", + " # self.lattice = lattice_initial.copy()\n", + " self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5\n", + "\n", + "\n", + " def _set_ecomponents(self, text: list[str]) -> None:\n", + " '''\n", + " Set the energy components dictionary\n", + " \n", + " Parameters\n", + " ----------\n", + " text: list[str]\n", + " output of read_file for out file\n", + " '''\n", + " line = find_key(\"# Energy components:\", text)\n", + " self.Ecomponents = self._read_ecomponents(line, text)\n", + "\n", + "\n", + " def calculate_filling(self, broadening_type, broadening, eig, EFermi):\n", + " #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently\n", + " # remove if use this for other code outfile reading\n", + " x = (eig - EFermi) / (2.0 * broadening)\n", + " if broadening_type == 'Fermi':\n", + " filling = 0.5 * (1 - np.tanh(x))\n", + " elif broadening_type == 'Gauss':\n", + " filling = 0.5 * (1 - math.erf(x))\n", + " elif broadening_type == 'MP1':\n", + " filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5)\n", + " elif broadening_type == 'Cold':\n", + " filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5\n", + " else:\n", + " raise NotImplementedError('Have not added other broadening types')\n", + "\n", + " return filling\n", + " \n", + "\n", + " def _determine_is_metal(self) -> bool:\n", + " '''\n", + " Determine if the system is a metal based on the fillings of HOMO and LUMO\n", + "\n", + " Returns\n", + " --------\n", + " is_metal: bool\n", + " True if system is metallic\n", + " '''\n", + " TOL_PARTIAL = 0.01\n", + " is_metal = True\n", + " if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL:\n", + " is_metal = False\n", + " return is_metal\n", + " \n", + "\n", + " def check_solvation(self) -> bool:\n", + " '''\n", + " Check if calculation used implicit solvation\n", + " \n", + " Returns\n", + " --------\n", + " has_solvation: bool\n", + " True if calculation used implicit solvation\n", + " '''\n", + " has_solvation = self.fluid is not None\n", + " return has_solvation\n", + " \n", + "\n", + " def write():\n", + " #don't need a write method since will never do that\n", + " return NotImplementedError('There is no need to write a JDFTx out file')\n", + " \n", + "\n", + " def _build_trajectory(self, text):\n", + " '''\n", + " Builds the trajectory lists and sets the instance attributes.\n", + " \n", + " '''\n", + " # Needs to handle LatticeMinimize and IonicMinimize steps in one run\n", + " # can do this by checking if lattice vectors block is present and if\n", + " # so adding it to the lists. If it isn't present, copy the last \n", + " # lattice from the list.\n", + " # initialize lattice list with starting lattice and remove it\n", + " # from the list after iterating through all the optimization steps\n", + " trajectory_positions = []\n", + " trajectory_lattice = [self.lattice_initial]\n", + " trajectory_forces = []\n", + " trajectory_ecomponents = []\n", + "\n", + " ion_lines = find_first_range_key('# Ionic positions in', text)\n", + " force_lines = find_first_range_key('# Forces in', text)\n", + " ecomp_lines = find_first_range_key('# Energy components:', text)\n", + " # print(ion_lines, force_lines, ecomp_lines)\n", + " for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)):\n", + " coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float)\n", + " forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float)\n", + " ecomp = self._read_ecomponents(ecomp_line, text)\n", + " lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1])\n", + " if len(lattice_lines) == 0: # if no lattice lines found, append last lattice\n", + " trajectory_lattice.append(trajectory_lattice[-1])\n", + " else:\n", + " line = lattice_lines[0]\n", + " trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr)\n", + " trajectory_positions.append(coords)\n", + " trajectory_forces.append(forces)\n", + " trajectory_ecomponents.append(ecomp)\n", + " trajectory_lattice = trajectory_lattice[1:] # remove starting lattice\n", + "\n", + " self.trajectory_positions = trajectory_positions\n", + " self.trajectory_lattice = trajectory_lattice\n", + " self.trajectory_forces = trajectory_forces\n", + " self.trajectory_ecomponents = trajectory_ecomponents\n", + " \n", + "\n", + " def _read_ecomponents(self, line:int, text:str) -> dict:\n", + " '''\n", + " Read the energy components from the out file text\n", + " \n", + " Parameters\n", + " ----------\n", + " line: int\n", + " line number where energy components are found\n", + " text: list[str]\n", + " output of read_file for out file\n", + " \n", + " Returns\n", + " -------\n", + " Ecomponents: dict\n", + " dictionary of energy components\n", + " '''\n", + " Ecomponents = {}\n", + " if self.is_gc == True:\n", + " final_E_type = \"G\"\n", + " else:\n", + " final_E_type = \"F\"\n", + " for tmp_line in text[line+1:]:\n", + " chars = tmp_line.strip().split()\n", + " if tmp_line.startswith(\"--\"):\n", + " continue\n", + " E_type = chars[0]\n", + " Energy = float(chars[-1]) * Ha_to_eV\n", + " Ecomponents.update({E_type:Energy})\n", + " if E_type == final_E_type:\n", + " return Ecomponents\n", + " \n", + "\n", + " \n", + "\n", + " def to_dict(self) -> dict:\n", + " # convert dataclass to dictionary representation\n", + " dct = {}\n", + " for field in self.__dataclass_fields__:\n", + " value = getattr(self, field)\n", + " dct[field] = value\n", + " return dct\n" ] }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 66, "metadata": {}, "outputs": [], "source": [ - "jif = JDFTXInfile.from_file(ex_infile1_fname)\n", - "djif = jif.as_dict()" - ] - }, - { - "cell_type": "code", - "execution_count": 18, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "'gga'" - ] - }, - "execution_count": 18, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "djif[\"elec-ex-corr\"]" - ] - }, - { - "cell_type": "code", - "execution_count": 15, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "{'n0': 1, 'n1': 1, 'n2': 1}" - ] - }, - "execution_count": 15, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "jif[\"kpoint-folding\"]" - ] - }, - { - "cell_type": "code", - "execution_count": 16, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "\"{'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga\\\\n'}\"" - ] - }, - "execution_count": 16, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "test = {}\n", - "test[\"kpoint-folding\"] = {\"n0\": 1, \"n1\": 1, \"n2\": 1}\n", - "test[\"elec-ex-corr\"] = \"gga\\n\"\n", - "str(test)" - ] - }, - { - "cell_type": "code", - "execution_count": 20, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0},\n", - " 'coords-type': 'Cartesian',\n", - " 'lattice': {'R00': 18.897261,\n", - " 'R01': 0.0,\n", - " 'R02': 0.0,\n", - " 'R10': 0.0,\n", - " 'R11': 18.897261,\n", - " 'R12': 0.0,\n", - " 'R20': 0.0,\n", - " 'R21': 0.0,\n", - " 'R22': 18.897261},\n", - " 'ion': [{'species-id': 'O',\n", - " 'x0': -0.235981,\n", - " 'x1': -0.237621,\n", - " 'x2': 2.24258,\n", - " 'moveScale': 1},\n", - " {'species-id': 'C',\n", - " 'x0': -0.011521,\n", - " 'x1': -0.0116,\n", - " 'x2': 0.109935,\n", - " 'moveScale': 1}],\n", - " 'core-overlap-check': 'none',\n", - " 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'],\n", - " 'symmetries': 'none',\n", - " 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1},\n", - " 'elec-ex-corr': 'gga',\n", - " 'van-der-waals': 'D3',\n", - " 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0},\n", - " 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001},\n", - " 'elec-n-bands': 15,\n", - " 'spintype': 'z-spin',\n", - " 'converge-empty-states': True,\n", - " 'coulomb-interaction': {'truncationType': 'Periodic'},\n", - " 'initial-state': '$VAR',\n", - " 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100},\n", - " 'fluid': {'type': 'LinearPCM'},\n", - " 'fluid-solvent': [{'name': 'H2O'}],\n", - " 'fluid-anion': {'name': 'F-', 'concentration': 0.5},\n", - " 'fluid-cation': {'name': 'Na+', 'concentration': 0.5},\n", - " 'pcm-variant': 'CANDLE',\n", - " 'vibrations': {'useConstraints': False, 'rotationSym': False},\n", - " 'dump-name': '$VAR',\n", - " 'dump': [{'freq': 'End', 'var': 'Dtot'},\n", - " {'freq': 'End', 'var': 'BoundCharge'},\n", - " {'freq': 'End', 'var': 'State'},\n", - " {'freq': 'End', 'var': 'Forces'},\n", - " {'freq': 'End', 'var': 'Ecomponents'},\n", - " {'freq': 'End', 'var': 'VfluidTot'},\n", - " {'freq': 'End', 'var': 'ElecDensity'},\n", - " {'freq': 'End', 'var': 'KEdensity'},\n", - " {'freq': 'End', 'var': 'EigStats'},\n", - " {'freq': 'End', 'var': 'BandEigs'},\n", - " {'freq': 'End', 'var': 'DOS'},\n", - " {'freq': 'End', 'var': 'Forces'},\n", - " {'freq': 'End', 'var': 'Ecomponents'}]}" - ] - }, - "execution_count": 20, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "jif.get_dict_representation(jif)" + "import math\n", + "import os\n", + "from dataclasses import dataclass\n", + "from functools import wraps\n", + "from dataclasses import dataclass\n", + "from typing import List, Optional\n", + "\n", + "\n", + "class ClassPrintFormatter():\n", + "\n", + " def __str__(self) -> str:\n", + " \"\"\"Generic means of printing class to command line in readable format\"\"\"\n", + " return (\n", + " str(self.__class__)\n", + " + \"\\n\"\n", + " + \"\\n\".join(\n", + " str(item) + \" = \" + str(self.__dict__[item])\n", + " for item in sorted(self.__dict__)\n", + " )\n", + " )\n", + "\n", + "\n", + "def check_file_exists(func):\n", + " \"\"\"Check if file exists (and continue normally) or raise an exception if it does not\"\"\"\n", + "\n", + " @wraps(func)\n", + " def wrapper(filename):\n", + " if not os.path.isfile(filename):\n", + " raise OSError(\"'\" + filename + \"' file doesn't exist!\")\n", + " return func(filename)\n", + "\n", + " return wrapper\n", + "\n", + "\n", + "@check_file_exists\n", + "def read_file(file_name: str) -> list[str]:\n", + " '''\n", + " Read file into a list of str\n", + "\n", + " Parameters\n", + " ----------\n", + " filename: Path or str\n", + " name of file to read\n", + "\n", + " Returns\n", + " -------\n", + " text: list[str]\n", + " list of strings from file\n", + " '''\n", + " with open(file_name, 'r') as f:\n", + " text = f.readlines()\n", + " return text\n", + "\n", + "\n", + "def get_start_lines(text: list[str], start_key: Optional[str]=\"*************** JDFTx\", add_end: Optional[bool]=False) -> list[int]:\n", + " '''\n", + " Get the line numbers corresponding to the beginning of seperate JDFTx calculations\n", + " (in case of multiple calculations appending the same out file)\n", + "\n", + " Args:\n", + " text: output of read_file for out file\n", + " '''\n", + " start_lines = []\n", + " for i, line in enumerate(text):\n", + " if start_key in line:\n", + " start_lines.append(i)\n", + " if add_end:\n", + " start_lines.append(i)\n", + " return start_lines\n", + "\n", + "def read_outfile_slices(file_name: str) -> list[list[str]]:\n", + " '''\n", + " Read slice of out file into a list of str\n", + "\n", + " Parameters\n", + " ----------\n", + " filename: Path or str\n", + " name of file to read\n", + " out_slice_idx: int\n", + " index of slice to read from file\n", + "\n", + " Returns\n", + " -------\n", + " texts: list[list[str]]\n", + " list of out file slices (individual calls of JDFTx)\n", + " '''\n", + " _text = read_file(file_name)\n", + " start_lines = get_start_lines(_text, add_end=True)\n", + " texts = []\n", + " for i in range(len(start_lines)-1):\n", + " text = _text[start_lines[i]:start_lines[i+1]]\n", + " texts.append(text)\n", + " return texts\n", + "\n", + "\n", + "@dataclass\n", + "class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter):\n", + " '''\n", + " A class to read and process a JDFTx out file\n", + " '''\n", + "\n", + " @classmethod\n", + " def from_file(cls, file_path: str):\n", + " texts = read_outfile_slices(file_path)\n", + " instance = cls()\n", + " for text in texts:\n", + " instance.append(JDFTXOutfileSlice.from_out_slice(text))\n", + " return instance\n", + "\n", + " def __getattr__(self, name):\n", + " if len(self):\n", + " return getattr(self[-1], name)\n", + " else:\n", + " try:\n", + " return super().__getattr__(name)\n", + " except AttributeError:\n", + " if self:\n", + " return getattr(self[-1], name)\n", + " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n", + "\n", + " def __setattr__(self, name, value):\n", + " # Do we want this? I don't imagine this class object should be modified\n", + " if name in self.__annotations__:\n", + " super().__setattr__(name, value)\n", + " elif self:\n", + " setattr(self[-1], name, value)\n", + " else:\n", + " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n" ] }, { "cell_type": "code", - "execution_count": 21, + "execution_count": 70, "metadata": {}, "outputs": [ { - "data": { - "text/plain": [ - "{'latt-move-scale': [0.0, 0.0, 0.0],\n", - " 'coords-type': 'Cartesian',\n", - " 'lattice': [[18.897261, 0.0, 0.0],\n", - " [0.0, 18.897261, 0.0],\n", - " [0.0, 0.0, 18.897261]],\n", - " 'ion': [['O', -0.235981, -0.237621, 2.24258, 1],\n", - " ['C', -0.011521, -0.0116, 0.109935, 1]],\n", - " 'core-overlap-check': 'none',\n", - " 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'],\n", - " 'symmetries': 'none',\n", - " 'kpoint-folding': [1, 1, 1],\n", - " 'elec-ex-corr': 'gga',\n", - " 'van-der-waals': 'D3',\n", - " 'elec-cutoff': [20.0, 100.0],\n", - " 'elec-smearing': ['Fermi', 0.001],\n", - " 'elec-n-bands': 15,\n", - " 'spintype': 'z-spin',\n", - " 'converge-empty-states': True,\n", - " 'coulomb-interaction': {'truncationType': 'Periodic'},\n", - " 'initial-state': '$VAR',\n", - " 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100},\n", - " 'fluid': {'type': 'LinearPCM'},\n", - " 'fluid-solvent': [{'name': 'H2O'}],\n", - " 'fluid-anion': {'name': 'F-', 'concentration': 0.5},\n", - " 'fluid-cation': {'name': 'Na+', 'concentration': 0.5},\n", - " 'pcm-variant': 'CANDLE',\n", - " 'vibrations': {'useConstraints': False, 'rotationSym': False},\n", - " 'dump-name': '$VAR',\n", - " 'dump': [{'freq': 'End', 'var': 'Dtot'},\n", - " {'freq': 'End', 'var': 'BoundCharge'},\n", - " {'freq': 'End', 'var': 'State'},\n", - " {'freq': 'End', 'var': 'Forces'},\n", - " {'freq': 'End', 'var': 'Ecomponents'},\n", - " {'freq': 'End', 'var': 'VfluidTot'},\n", - " {'freq': 'End', 'var': 'ElecDensity'},\n", - " {'freq': 'End', 'var': 'KEdensity'},\n", - " {'freq': 'End', 'var': 'EigStats'},\n", - " {'freq': 'End', 'var': 'BandEigs'},\n", - " {'freq': 'End', 'var': 'DOS'},\n", - " {'freq': 'End', 'var': 'Forces'},\n", - " {'freq': 'End', 'var': 'Ecomponents'}]}" - ] - }, - "execution_count": 21, - "metadata": {}, - "output_type": "execute_result" + "name": "stdout", + "output_type": "stream", + "text": [ + "single point\n", + "None\n" + ] } ], "source": [ - "jif.get_list_representation(jif)" + "test = JDFTXOutfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.out\")\n", + "print(test[-1].jstrucs.iter_type)\n", + "print(test[-1].t_s)\n", + " " ] }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 61, "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "['latt-move-scale 0.0 0.0 0.0 ',\n", - " 'coords-type Cartesian ',\n", - " 'lattice \\\\\\n 18.897261000000 0.000000000000 0.000000000000 \\\\\\n 0.000000000000 18.897261000000 0.000000000000 \\\\\\n 0.000000000000 0.000000000000 18.897261000000 ',\n", - " 'ion O -0.235981000000 -0.237621000000 2.242580000000 1 ',\n", - " 'ion C -0.011521000000 -0.011600000000 0.109935000000 1 ',\n", - " 'core-overlap-check none ',\n", - " 'ion-species GBRV_v1.5/$ID_pbe_v1.uspp ',\n", - " '',\n", - " 'symmetries none ',\n", - " '',\n", - " 'kpoint-folding 1 1 1 ',\n", - " '',\n", - " 'gga ',\n", - " 'van-der-waals D3 ',\n", - " 'elec-cutoff 20.0 100.0 ',\n", - " 'elec-smearing Fermi 0.001 ',\n", - " 'elec-n-bands 15 ',\n", - " 'spintype z-spin ',\n", - " 'converge-empty-states yes ',\n", - " '',\n", - " \"coulomb-interaction {'truncationType': 'Periodic'} \",\n", - " '',\n", - " 'initial-state $VAR ',\n", - " '',\n", - " 'electronic-minimize \\\\\\n energyDiffThreshold 1e-07 \\\\\\n nIterations 100 ',\n", - " '',\n", - " 'fluid LinearPCM ',\n", - " \"fluid-solvent {'name': 'H2O'} \",\n", - " 'fluid-anion F- 0.5 ',\n", - " 'fluid-cation Na+ 0.5 ',\n", - " 'pcm-variant CANDLE ',\n", - " '',\n", - " 'vibrations useConstraints no rotationSym no ',\n", - " '',\n", - " 'dump-name $VAR ',\n", - " 'dump End Dtot ',\n", - " 'dump End BoundCharge ',\n", - " 'dump End State ',\n", - " 'dump End Forces ',\n", - " 'dump End Ecomponents ',\n", - " 'dump End VfluidTot ',\n", - " 'dump End ElecDensity ',\n", - " 'dump End KEdensity ',\n", - " 'dump End EigStats ',\n", - " 'dump End BandEigs ',\n", - " 'dump End DOS ',\n", - " 'dump End Forces ',\n", - " 'dump End Ecomponents ',\n", - " '']" - ] - }, - "execution_count": 19, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "jif.get_text_list()" + "from atomate2.jdftx.io.JDFTXInfile_master_format import *" ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 62, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "latt-move-scale 0.0 0.0 0.0 \n", - "coords-type Cartesian \n", - "lattice \\\n", - " 18.897261000000 0.000000000000 0.000000000000 \\\n", - " 0.000000000000 18.897261000000 0.000000000000 \\\n", - " 0.000000000000 0.000000000000 18.897261000000 \n", - "ion O -0.235981000000 -0.237621000000 2.242580000000 1 \n", - "ion C -0.011521000000 -0.011600000000 0.109935000000 1 \n", - "core-overlap-check none \n", - "ion-species GBRV_v1.5/$ID_pbe_v1.uspp \n", - "\n", - "symmetries none \n", - "\n", - "kpoint-folding 1 1 1 \n", - "\n", - "gga \n", - "van-der-waals D3 \n", - "elec-cutoff 20.0 100.0 \n", - "elec-smearing Fermi 0.001 \n", - "elec-n-bands 15 \n", - "spintype z-spin \n", - "converge-empty-states yes \n", - "\n", - "coulomb-interaction {'truncationType': 'Periodic'} \n", - "\n", - "initial-state $VAR \n", - "\n", - "electronic-minimize \\\n", - " energyDiffThreshold 1e-07 \\\n", - " nIterations 100 \n", - "\n", - "fluid LinearPCM \n", - "fluid-solvent {'name': 'H2O'} \n", - "fluid-anion F- 0.5 \n", - "fluid-cation Na+ 0.5 \n", - "pcm-variant CANDLE \n", - "\n", - "vibrations useConstraints no rotationSym no \n", - "\n", - "dump-name $VAR \n", - "dump End Dtot \n", - "dump End BoundCharge \n", - "dump End State \n", - "dump End Forces \n", - "dump End Ecomponents \n", - "dump End VfluidTot \n", - "dump End ElecDensity \n", - "dump End KEdensity \n", - "dump End EigStats \n", - "dump End BandEigs \n", - "dump End DOS \n", - "dump End Forces \n", - "dump End Ecomponents \n", - "\n", - "\n" - ] - } - ], + "outputs": [], "source": [ - "print(rf'{str(jif)}')" + "tag_ex = \"fluid-anion\"\n", + "\n", + "instance = JDFTXInfile()\n", + "lines = [\"fluid-anion Cl- 0.5\",\n", + " \"lattice \\\\\",\n", + " \"1.0 0.0 0.0 \\\\\",\n", + " \"1.0 0.0 0.0 \\\\\",\n", + " \"1.0 0.0 0.0\",\n", + " \"latt-move-scale 0 0 0\",\n", + " \"ion Cl 0.0 0.0 0.0 1\",\n", + " \"ion-species GBRV_v1.5/$ID_pbe_v1.uspp\"]\n", + "# lines = instance._gather_tags(lines)\n", + "\n", + "test = JDFTXInfile.from_str(\"\\n\".join(lines))\n" ] }, { From 5afde67c9acd0fafb4fb63bf49a45221798daee3 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 14:43:48 -0600 Subject: [PATCH 095/203] testing to make sure iter_type is defined correctly --- tests/jdftx/io/test_JDFTXOutfile.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index ddf8dcc85f..a5c85da43b 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -37,7 +37,8 @@ "EH": -15284.4385436602351547*Ha_to_eV, "Eewald": -16901.4696647211094387*Ha_to_eV, "nSlices": 1, - "t_s": 165.87 + "t_s": 165.87, + "iter_type": None } example_latmin_known = { @@ -70,7 +71,8 @@ "EH": 28.5721759138337354*Ha_to_eV, "Eewald": -214.7213057123609019*Ha_to_eV, "nSlices": 7, - "t_s": 314.16 + "t_s": 314.16, + "iter_type": "LatticeMinimize", } example_ionmin_known = { @@ -103,7 +105,8 @@ "EH": 39775.3166089357473538*Ha_to_eV, "Eewald": 38803.1912795634780196*Ha_to_eV, "nSlices": 1, - "t_s": 2028.57 + "t_s": 2028.57, + "iter_type": "IonicMinimize", } @pytest.mark.parametrize("filename,known", @@ -162,6 +165,7 @@ def test_JDFTXOutfile_fromfile( # assert len(jout) == known["nSlices"] assert jout.t_s == approx(known["t_s"]) + assert jout.jstrucs.iter_type == known["iter_type"] test_JDFTXOutfile_fromfile(ex_files_dir / Path("example_sp.out"), example_sp_known) From 4bdb5b4d45c3f2c0f14a8307124c84a04feed10c Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 15:16:00 -0600 Subject: [PATCH 096/203] using example_sp.out's beginning lines as a complete in file (all tags and optional arguments written) --- tests/jdftx/io/example_files/example_sp.in | 186 +++++++++++++++++++++ 1 file changed, 186 insertions(+) create mode 100644 tests/jdftx/io/example_files/example_sp.in diff --git a/tests/jdftx/io/example_files/example_sp.in b/tests/jdftx/io/example_files/example_sp.in new file mode 100644 index 0000000000..959260ef8a --- /dev/null +++ b/tests/jdftx/io/example_files/example_sp.in @@ -0,0 +1,186 @@ +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check vector +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5 +davidson-band-ratio 1.1 +density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ + Complete \ + Total \ + OrthoOrbital Pt 1 s \ + OrthoOrbital Pt 1 p \ + OrthoOrbital Pt 1 d \ + OrthoOrbital Pt 2 s \ + OrthoOrbital Pt 2 p \ + OrthoOrbital Pt 2 d \ + OrthoOrbital Pt 3 s \ + OrthoOrbital Pt 3 p \ + OrthoOrbital Pt 3 d \ + OrthoOrbital Pt 4 s \ + OrthoOrbital Pt 4 p \ + OrthoOrbital Pt 4 d \ + OrthoOrbital Pt 5 s \ + OrthoOrbital Pt 5 p \ + OrthoOrbital Pt 5 d \ + OrthoOrbital Pt 6 s \ + OrthoOrbital Pt 6 p \ + OrthoOrbital Pt 6 d \ + OrthoOrbital Pt 7 s \ + OrthoOrbital Pt 7 p \ + OrthoOrbital Pt 7 d \ + OrthoOrbital Pt 8 s \ + OrthoOrbital Pt 8 p \ + OrthoOrbital Pt 8 d \ + OrthoOrbital Pt 9 s \ + OrthoOrbital Pt 9 p \ + OrthoOrbital Pt 9 d \ + OrthoOrbital Pt 10 s \ + OrthoOrbital Pt 10 p \ + OrthoOrbital Pt 10 d \ + OrthoOrbital Pt 11 s \ + OrthoOrbital Pt 11 p \ + OrthoOrbital Pt 11 d \ + OrthoOrbital Pt 12 s \ + OrthoOrbital Pt 12 p \ + OrthoOrbital Pt 12 d \ + OrthoOrbital Pt 13 s \ + OrthoOrbital Pt 13 p \ + OrthoOrbital Pt 13 d \ + OrthoOrbital Pt 14 s \ + OrthoOrbital Pt 14 p \ + OrthoOrbital Pt 14 d \ + OrthoOrbital Pt 15 s \ + OrthoOrbital Pt 15 p \ + OrthoOrbital Pt 15 d \ + OrthoOrbital Pt 16 s \ + OrthoOrbital Pt 16 p \ + OrthoOrbital Pt 16 d +dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors +dump Ionic State EigStats Ecomponents +dump-name jdft.$VAR +elec-cutoff 30 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-n-bands 174 +elec-smearing MP1 0.00367493 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 200 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 +ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 +ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 +ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 +ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 +ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 +ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 +ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 10.457499819964989 5.228749909982495 0.000000000000000 \ + 0.000000000000000 9.056460504160873 0.000000000000000 \ + 0.000000000000001 0.000000000000001 44.023042120134328 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.00367493 +pcm-variant GLSSA13 +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 +wavefunction lcao + From ff72a2e0c04bd61d4e5be51ed61a5d6c173be066 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 16:27:05 -0600 Subject: [PATCH 097/203] Changing TagContainer's "read" class function to return a list within the subdict values where the subtag is allowed to repeat (fixed to get OrthoOrbital subtag to work for density-of-states) --- src/atomate2/jdftx/io/generic_tags.py | 42 ++++++++++++++++++++++----- 1 file changed, 35 insertions(+), 7 deletions(-) diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index ce6ad59039..46dd23449e 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -303,13 +303,41 @@ def read(self, tag: str, value: str) -> dict: for subtag, subtag_type in self.subtags.items(): # every subtag with write_tagname=True in a TagContainer has a fixed length and can be immediately read in this loop if it is present if subtag in value: # this subtag is present in the value string - idx_start = value.index(subtag) - idx_end = idx_start + subtag_type.get_token_len() - subtag_value = " ".join( - value[(idx_start + 1) : idx_end] - ) # add 1 so the subtag value string excludes the subtagname - tempdict[subtag] = subtag_type.read(subtag, subtag_value) - del value[idx_start:idx_end] + # Ben: At this point, the subtag is a string, and subtag_type is tag object with a can_repeat class variable. + # If I am following this right, even if the subtag can repeat, its value will only be + # fetched for the first time it appears, and the rest will be ignored. + # Testing fix below. + subtag_count = value.count(subtag) + if not subtag_type.can_repeat: + if subtag_count > 1: + raise ValueError( + f"Subtag {subtag} is not allowed to repeat but appears more than once in {tag}'s value {value}" + ) + else: + idx_start = value.index(subtag) + idx_end = idx_start + subtag_type.get_token_len() + subtag_value = " ".join( + value[(idx_start + 1) : idx_end] + ) # add 1 so the subtag value string excludes the subtagname + tempdict[subtag] = subtag_type.read(subtag, subtag_value) + del value[idx_start:idx_end] + else: + tempdict[subtag] = [] + for i in range(subtag_count): + idx_start = value.index(subtag) + idx_end = idx_start + subtag_type.get_token_len() + subtag_value = " ".join( + value[(idx_start + 1) : idx_end] + ) # add 1 so the subtag value string excludes the subtagname + tempdict[subtag].append(subtag_type.read(subtag, subtag_value)) + del value[idx_start:idx_end] + # idx_start = value.index(subtag) + # idx_end = idx_start + subtag_type.get_token_len() + # subtag_value = " ".join( + # value[(idx_start + 1) : idx_end] + # ) # add 1 so the subtag value string excludes the subtagname + # tempdict[subtag] = subtag_type.read(subtag, subtag_value) + # del value[idx_start:idx_end] for subtag, subtag_type in self.subtags.items(): # now try to populate remaining subtags that do not use a keyword in order of appearance From 47301a66f3b4992d2693f260ab0603c285c4b58d Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 18:00:28 -0700 Subject: [PATCH 098/203] replaced open with zopen and converted os.path to pathlib operations --- src/atomate2/jdftx/io/JDFTXOutfile.py | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index e2e99e1cea..6100243be9 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -5,6 +5,8 @@ from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice from dataclasses import dataclass from typing import List, Optional +from monty.io import zopen +from pathlib import Path class ClassPrintFormatter(): @@ -26,8 +28,9 @@ def check_file_exists(func): @wraps(func) def wrapper(filename): - if not os.path.isfile(filename): - raise OSError("'" + filename + "' file doesn't exist!") + filename = Path(filename) + if not filename.is_file(): + raise OSError(f"'{filename}' file doesn't exist!") return func(filename) return wrapper @@ -48,7 +51,7 @@ def read_file(file_name: str) -> list[str]: text: list[str] list of strings from file ''' - with open(file_name, 'r') as f: + with zopen(file_name, 'r') as f: text = f.readlines() return text From 907a129f7c58df1ec5aacd7bf3f9a37b9540e668 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 18:04:58 -0700 Subject: [PATCH 099/203] made dump-name jdftx. for BaseJdftxSet.yaml --- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 10c0e0072c..61d42125ad 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -49,6 +49,7 @@ symmetries: none ion-species: GBRV_v1.5/$ID_pbe_v1.uspp ### Output Files ### +dump-name: jdftx.$VAR dump: - freq: End var: Dtot From a4a030d4a3d184bac8dbe92a602748679c8ada4f Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 18:06:19 -0700 Subject: [PATCH 100/203] wrote condense_jdftxinputs() to merge structure and inputs to one jdftxinputs class --- src/atomate2/jdftx/sets/base.py | 36 +++++++++++++++++++++++++++++++-- 1 file changed, 34 insertions(+), 2 deletions(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index c262396595..3b681ad6c9 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -10,6 +10,7 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet +from pymatgen.util.typing import PathLike from atomate2.jdftx.io.JDFTXInfile import ( # TODO update this to the pymatgen module JDFTXInfile, @@ -43,6 +44,7 @@ def __init__( def write_input( self, directory: str | Path, + infile: PathLike = "inputs.in", #TODO I don't think this should be optional make_dir: bool = True, overwrite: bool = True, ) -> None: @@ -57,7 +59,6 @@ def write_input( overwrite Whether to overwrite an input file if it already exists. """ - infile = "inputs.in" directory = Path(directory) if make_dir: os.makedirs(directory, exist_ok=True) @@ -65,7 +66,9 @@ def write_input( if not overwrite and (directory / infile).exists(): raise FileExistsError(f"{directory / infile} already exists.") - self.jdftxinput.write_file(filename=(directory / infile)) + jdftxinput = condense_jdftxinputs(self.jdftxinput, self.jdftxstructure) + + jdftxinput.write_file(filename=(directory / infile)) @staticmethod def from_directory( @@ -128,3 +131,32 @@ def get_input_set( jdftxinput = JDFTXInfile.from_dict(jdftxinputs) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) + +def condense_jdftxinputs( + jdftxinput:JDFTXInfile, + jdftxstructure:JDFTXStructure + ) -> JDFTXInfile: + """ + Function to combine a JDFTXInputs class with calculation + settings and a JDFTxStructure that defines the structure + into one JDFTXInputs instance. + + Parameters + ---------- + jdftxinput: JDFTXInfile + A JDFTXInfile object with calculation settings. + + jdftxstructure: JDFTXStructure + A JDFTXStructure object that defines the structure. + + Returns + ------- + JDFTXInfile + A JDFTXInfile that includes the calculation + parameters and input structure. + """ + condensed_inputs = ( + jdftxinput + + JDFTXInfile.from_str(jdftxstructure.get_str()) + ) + return condensed_inputs \ No newline at end of file From 1cce6ffc3cb1a56867e26f461762a1d5bb81aeed Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 10 Sep 2024 18:08:39 -0700 Subject: [PATCH 101/203] cleaning up files to get job to run on Perlmutter --- src/atomate2/jdftx/jobs/base.py | 9 ++++----- src/atomate2/jdftx/run.py | 2 +- src/atomate2/jdftx/schemas/task.py | 2 +- 3 files changed, 6 insertions(+), 7 deletions(-) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 0cd35ef402..aa5cafa34b 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -5,7 +5,6 @@ from dataclasses import dataclass, field from pathlib import Path from typing import TYPE_CHECKING, Callable - from atomate2.jdftx.schemas.task import TaskDoc from jobflow import Maker, Response, job from pymatgen.core.trajectory import Trajectory @@ -33,14 +32,14 @@ ] _INPUT_FILES = [ - "inputs.in", - "inputs.lattice", - "inputs.ionpos", + "init.in", + "init.lattice", + "init.ionpos", ] # Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files _OUTPUT_FILES = [ # TODO finish this list - "out.log", + "output.out", "Ecomponents", "wfns", "bandProjections", diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 37758ba0da..df5765a68e 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -25,7 +25,7 @@ def run_jdftx( jdftx_job_kwargs = jdftx_job_kwargs or {} if job_type == JobType.NORMAL: - job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs, input_file="input-tutorial.in") + job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs) job.run() diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 54844046f0..4eaeb80e1a 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -227,7 +227,7 @@ def from_directory( calc_doc = Calculation.from_files( dir_name=dir_name, jdftxinput_file="inputs.in", - jdftxoutput_file="out.log" + jdftxoutput_file="output.out" ) # task_files = _find_qchem_files(dir_name) From fd8880b920ffe295093195e5bc515ce6cbe1d587 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 19:14:57 -0600 Subject: [PATCH 102/203] Fixes from trying to read example_sp.in --- src/atomate2/jdftx/io/JDFTXInfile.py | 2 + .../jdftx/io/JDFTXInfile_master_format.py | 106 ++++++++++++++++-- src/atomate2/jdftx/io/generic_tags.py | 61 +++++++++- 3 files changed, 159 insertions(+), 10 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 3e54a60d53..f4f39d3179 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -254,6 +254,8 @@ def from_str( params: dict[str, Any] = {} # process all tag value lines using specified tag formats in MASTER_TAG_LIST for line in lines: + if "ionic-minimize" in line: + print("here") tag_object, tag, value = cls._preprocess_line(line) processed_value = tag_object.read(tag, value) params = cls._store_value( diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index d42b349bb0..8efecd13d9 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -1,6 +1,74 @@ from copy import deepcopy +from os import write -from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag +from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, BoolTagContainer, DumpTagContainer + +JDFTXDumpFreqOptions = [ + "Electronic", "End", "Fluid", "Gummel", "Init", "Ionic" +] +JDFTXDumpVarOptions = [ + "BandEigs", # Band Eigenvalues + "BandProjections", # Projections of each band state against each atomic orbital + "BandUnfold", # Unfold band structure from supercell to unit cell (see command band-unfold) + "Berry", # Berry curvature i , only allowed at End (see command Cprime-params) + "BGW", # G-space wavefunctions, density and potential for Berkeley GW (requires HDF5 support) + "BoundCharge", # Bound charge in the fluid + "BulkEpsilon", # Dielectric constant of a periodic solid (see command bulk-epsilon) + "ChargedDefect", # Calculate energy correction for charged defect (see command charged-defect) + "CoreDensity", # Total core electron density (from partial core corrections) + "Dfluid", # Electrostatic potential due to fluid alone + "Dipole", # Dipole moment of explicit charges (ionic and electronic) + "Dn", # First order change in electronic density + "DOS", # Density of States (see command density-of-states) + "Dtot", # Total electrostatic potential + "Dvac", # Electrostatic potential due to explicit system alone + "DVext", # External perturbation + "DVscloc", # First order change in local self-consistent potential + "DWfns", # Perturbation Wavefunctions + "Ecomponents", # Components of the energy + "EigStats", # Band eigenvalue statistics: HOMO, LUMO, min, max and Fermi level + "ElecDensity", # Electronic densities (n or nup,ndn) + "ElecDensityAccum", # Electronic densities (n or nup,ndn) accumulated over MD trajectory + "EresolvedDensity", # Electron density from bands within specified energy ranges + "ExcCompare", # Energies for other exchange-correlation functionals (see command elec-ex-corr-compare) + "Excitations", # Dumps dipole moments and transition strength (electric-dipole) of excitations + "FCI", # Output Coulomb matrix elements in FCIDUMP format + "FermiDensity", # Electron density from fermi-derivative at specified energy + "FermiVelocity", # Fermi velocity, density of states at Fermi level and related quantities + "Fillings", # Fillings + "FluidDebug", # Fluid specific debug output if any + "FluidDensity", # Fluid densities (NO,NH,nWater for explicit fluids, cavity function for PCMs) + "Forces", # Forces on the ions in the coordinate system selected by command forces-output-coords + "Gvectors", # List of G vectors in reciprocal lattice basis, for each k-point + "IonicDensity", # Nuclear charge density (with gaussians) + "IonicPositions", # Ionic positions in the same format (and coordinate system) as the input file + "KEdensity", # Kinetic energy density of the valence electrons + "Kpoints", # List of reduced k-points in calculation, and mapping to the unreduced k-point mesh + "L", # Angular momentum matrix elements, only allowed at End (see command Cprime-params) + "Lattice", # Lattice vectors in the same format as the input file + "Momenta", # Momentum matrix elements in a binary file (indices outer to inner: state, cartesian direction, band1, band2) + "None", # Dump nothing + "Ocean", # Wave functions for Ocean code + "OrbitalDep", # Custom output from orbital-dependent functionals (eg. quasi-particle energies, discontinuity potential) + "Q", # Quadrupole r*p matrix elements, only allowed at End (see command Cprime-params) + "QMC", # Blip'd orbitals and potential for CASINO [27] + "R", # Position operator matrix elements, only allowed at End (see command Cprime-params) + "RealSpaceWfns", # Real-space wavefunctions (one column per file) + "RhoAtom", # Atomic-orbital projected density matrices (only for species with +U enabled) + "SelfInteractionCorrection", # Calculates Perdew-Zunger self-interaction corrected Kohn-Sham eigenvalues + "SlabEpsilon", # Local dielectric function of a slab (see command slab-epsilon) + "SolvationRadii", # Effective solvation radii based on fluid bound charge distribution + "Spin", # Spin matrix elements from non-collinear calculations in a binary file (indices outer to inner: state, cartesian direction, band1, band2) + "State", # All variables needed to restart calculation: wavefunction and fluid state/fillings if any + "Stress", # Dumps dE/dR_ij where R_ij is the i'th component of the j'th lattice vector + "Symmetries", # List of symmetry matrices (in covariant lattice coordinates) + "Vcavity", # Fluid cavitation potential on the electron density that determines the cavity + "Velocities", # Diagonal momentum/velocity matrix elements in a binary file (indices outer to inner: state, band, cartesian direction) + "VfluidTot", # Total contribution of fluid to the electron potential + "Vlocps", # Local part of pseudopotentials + "Vscloc", # Self-consistent potential + "XCanalysis" # Debug VW KE density, single-particle-ness and spin-polarzied Hartree potential + ] #simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags @@ -9,7 +77,7 @@ 'alphaTmin': FloatTag(), 'alphaTreduceFactor': FloatTag(), 'alphaTstart': FloatTag(), - 'dirUpdateScheme': StrTag(options = ['FletcherReeves', 'HestenesStiefellL-BFGS', 'PolakRibiere', 'SteepestDescent']), + 'dirUpdateScheme': StrTag(options = ['FletcherReeves', 'HestenesStiefel', 'L-BFGS', 'PolakRibiere', 'SteepestDescent']), 'energyDiffThreshold': FloatTag(), 'fdTest': BoolTag(), 'history': IntTag(), @@ -28,7 +96,15 @@ 'epsLJ': FloatTag(), 'Nnorm': FloatTag(), 'pMol': FloatTag(), - 'poleEl': FloatTag(can_repeat = True), + 'poleEl': TagContainer( + can_repeat = True, + subtags = { + "omega0": FloatTag(write_tagname=False, optional=False), + "gamma0": FloatTag(write_tagname=False, optional=False), + "A0": FloatTag(write_tagname=False, optional=False), + }, + ), + # 'poleEl': FloatTag(can_repeat = True), 'Pvap': FloatTag(), 'quad_nAlpha': FloatTag(), 'quad_nBeta': FloatTag(), @@ -682,13 +758,12 @@ # 'freq': StrTag(write_tagname = False, optional = False), # 'format': StrTag(write_tagname = False, optional = False), # }), - # }), 'dump-name': StrTag(), - 'dump': TagContainer(can_repeat = True, - subtags = { - 'freq': StrTag(write_tagname = False, optional = False), - 'var': StrTag(write_tagname = False, optional = False) - }), + # 'dump': TagContainer(can_repeat = True, + # subtags = { + # 'freq': StrTag(write_tagname = False, optional = False), + # 'var': StrTag(write_tagname = False, optional = False) + # }), 'dump-interval': TagContainer(can_repeat = True, subtags = { 'freq': StrTag(options = ['Ionic', 'Electronic', 'Fluid', 'Gummel'], write_tagname = False, optional = False), @@ -823,6 +898,19 @@ }, } + +def get_dump_tag_container(): + subtags = {} + for freq in JDFTXDumpFreqOptions: + subsubtags = {} + for var in JDFTXDumpVarOptions: + subsubtags[var] = BoolTag(write_value = False) + subtags[freq] = BoolTagContainer(subtags = subsubtags, write_tagname = True, can_repeat=True) + dump_tag_container = DumpTagContainer(subtags = subtags, write_tagname = True, can_repeat=True) + return dump_tag_container +MASTER_TAG_LIST["export"]["dump"] = get_dump_tag_container() + + __PHONON_TAGS__ = ['phonon'] __WANNIER_TAGS__ = ['wannier', 'wannier-center-pinned', 'wannier-dump-name', 'wannier-initial-state', 'wannier-minimize', 'defect-supercell'] diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index 46dd23449e..18e10dbca8 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -1,3 +1,4 @@ +from secrets import token_bytes import warnings from abc import ABC, abstractmethod from copy import deepcopy @@ -301,6 +302,8 @@ def read(self, tag: str, value: str) -> dict: tempdict = {} # temporarily store read tags out of order they are processed for subtag, subtag_type in self.subtags.items(): + if subtag == "poleEl": + print("here") # every subtag with write_tagname=True in a TagContainer has a fixed length and can be immediately read in this loop if it is present if subtag in value: # this subtag is present in the value string # Ben: At this point, the subtag is a string, and subtag_type is tag object with a can_repeat class variable. @@ -315,7 +318,8 @@ def read(self, tag: str, value: str) -> dict: ) else: idx_start = value.index(subtag) - idx_end = idx_start + subtag_type.get_token_len() + token_len = subtag_type.get_token_len() + idx_end = idx_start + token_len subtag_value = " ".join( value[(idx_start + 1) : idx_end] ) # add 1 so the subtag value string excludes the subtagname @@ -531,7 +535,10 @@ def get_dict_representation(self, tag: str, value: list) -> dict: return value # no conversion needed string_value = self._make_dict(tag, value) return self.read(tag, string_value) + + + @dataclass(kw_only=True) class StructureDeferredTagContainer(TagContainer): @@ -635,3 +642,55 @@ def write(self, tag: str, value) -> str: format_index, _ = self._determine_format_option(tag, value) # print(f'using index of {format_index}') return self.format_options[format_index]._write(tag, value) + + +@dataclass +class BoolTagContainer(TagContainer): + + def read(self, tag:str, value: str) -> dict: + value = value.split() + tempdict = {} + for subtag, subtag_type in self.subtags.items(): + if subtag in value: + idx_start = value.index(subtag) + idx_end = idx_start + subtag_type.get_token_len() + subtag_value = " ".join(value[(idx_start + 1) : idx_end]) + tempdict[subtag] = subtag_type.read(subtag, subtag_value) + del value[idx_start:idx_end] + subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} + for subtag, subtag_type in self.subtags.items(): + if not subtag_type.optional and subtag not in subdict: + raise ValueError( + f"The {subtag} tag is not optional but was not populated during the read!" + ) + if len(value) > 0: + raise ValueError( + f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" + ) + return subdict + +@dataclass +class DumpTagContainer(TagContainer): + + def read(self, tag: str, value: str) -> dict: + value = value.split() + tempdict = {} + # Each subtag is a freq, which will be a BoolTagContainer + for subtag, subtag_type in self.subtags.items(): + if subtag in value: + idx_start = value.index(subtag) + subtag_value = " ".join(value[(idx_start + 1):]) + tempdict[subtag] = subtag_type.read(subtag, subtag_value) + del value[idx_start:] + # reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read + subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} + for subtag, subtag_type in self.subtags.items(): + if not subtag_type.optional and subtag not in subdict: + raise ValueError( + f"The {subtag} tag is not optional but was not populated during the read!" + ) + if len(value) > 0: + raise ValueError( + f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" + ) + return subdict \ No newline at end of file From 935119e0813ec590629869a8a63e5df5c7b899b2 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 20:53:12 -0600 Subject: [PATCH 103/203] Fixes to old assumptions broken by problem1.out example out file --- src/atomate2/jdftx/io/JDFTXInfile.py | 2 + src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 153 +-- src/atomate2/jdftx/io/JOutStructure.py | 43 +- tests/jdftx/io/deleteme.ipynb | 1239 +------------------- tests/jdftx/io/example_files/problem1.out | 494 ++++++++ tests/jdftx/io/test_JDFTXInfile.py | 58 +- tests/jdftx/io/test_JDFTXInfile_tags.py | 13 +- tests/jdftx/io/test_JDFTXOutfile.py | 3 + 8 files changed, 701 insertions(+), 1304 deletions(-) create mode 100644 tests/jdftx/io/example_files/problem1.out diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index f4f39d3179..b89c13c108 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -114,6 +114,8 @@ def get_text_list(self) -> str: for tag_group in MASTER_TAG_LIST: added_tag_in_group = False for tag in MASTER_TAG_LIST[tag_group]: + if tag == "fluid-solvent": + print("here") if tag not in self: continue if tag in __WANNIER_TAGS__: diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 7fcc053027..68decabf72 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -185,6 +185,7 @@ class JDFTXOutfileSlice(ClassPrintFormatter): HOMO_filling: float = None LUMO_filling: float = None is_metal: bool = None + etype: str = None broadening_type: str = None broadening: float = None @@ -800,6 +801,8 @@ def _set_jstrucs(self, text:list[str]) -> None: output of read_file for out file ''' self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type) + if self.etype is None: + self.etype = self.jstrucs.etype def _set_orb_fillings(self) -> None: @@ -851,6 +854,8 @@ def _set_total_electrons(self, text:str) -> None: def _set_Nbands(self, text: list[str]) -> None: ''' Set the Nbands class variable + Prioritizes finding nBands from the reiteration of the input parameters. + If this line is not found, then it pulls it from "Setting up k-points, bands, fillings" section. Parameters ---------- @@ -858,8 +863,13 @@ def _set_Nbands(self, text: list[str]) -> None: output of read_file for out file ''' lines = find_all_key('elec-n-bands', text) - line = lines[0] - nbands = int(text[line].strip().split()[-1].strip()) + if len(lines): + line = lines[0] + nbands = int(text[line].strip().split()[-1].strip()) + else: + lines = find_all_key('nBands:', text) + line = lines[0] + nbands = int(text[line].split("nBands:")[1].strip().split()[0].strip()) self.Nbands = nbands @@ -929,8 +939,11 @@ def _set_ecomponents(self, text: list[str]) -> None: text: list[str] output of read_file for out file ''' - line = find_key("# Energy components:", text) - self.Ecomponents = self._read_ecomponents(line, text) + ecomp = self.jstrucs[-1].Ecomponents + if not self.etype in ecomp: + ecomp[self.etype] = self.jstrucs[-1].E + # line = find_key("# Energy components:", text) + self.Ecomponents = ecomp def calculate_filling(self, broadening_type, broadening, eig, EFermi): @@ -985,77 +998,77 @@ def write(): return NotImplementedError('There is no need to write a JDFTx out file') - def _build_trajectory(self, text): - ''' - Builds the trajectory lists and sets the instance attributes. + # def _build_trajectory(self, text): + # ''' + # Builds the trajectory lists and sets the instance attributes. - ''' - # Needs to handle LatticeMinimize and IonicMinimize steps in one run - # can do this by checking if lattice vectors block is present and if - # so adding it to the lists. If it isn't present, copy the last - # lattice from the list. - # initialize lattice list with starting lattice and remove it - # from the list after iterating through all the optimization steps - trajectory_positions = [] - trajectory_lattice = [self.lattice_initial] - trajectory_forces = [] - trajectory_ecomponents = [] - - ion_lines = find_first_range_key('# Ionic positions in', text) - force_lines = find_first_range_key('# Forces in', text) - ecomp_lines = find_first_range_key('# Energy components:', text) - # print(ion_lines, force_lines, ecomp_lines) - for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): - coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) - forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) - ecomp = self._read_ecomponents(ecomp_line, text) - lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) - if len(lattice_lines) == 0: # if no lattice lines found, append last lattice - trajectory_lattice.append(trajectory_lattice[-1]) - else: - line = lattice_lines[0] - trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) - trajectory_positions.append(coords) - trajectory_forces.append(forces) - trajectory_ecomponents.append(ecomp) - trajectory_lattice = trajectory_lattice[1:] # remove starting lattice - - self.trajectory_positions = trajectory_positions - self.trajectory_lattice = trajectory_lattice - self.trajectory_forces = trajectory_forces - self.trajectory_ecomponents = trajectory_ecomponents + # ''' + # # Needs to handle LatticeMinimize and IonicMinimize steps in one run + # # can do this by checking if lattice vectors block is present and if + # # so adding it to the lists. If it isn't present, copy the last + # # lattice from the list. + # # initialize lattice list with starting lattice and remove it + # # from the list after iterating through all the optimization steps + # trajectory_positions = [] + # trajectory_lattice = [self.lattice_initial] + # trajectory_forces = [] + # trajectory_ecomponents = [] + + # ion_lines = find_first_range_key('# Ionic positions in', text) + # force_lines = find_first_range_key('# Forces in', text) + # ecomp_lines = find_first_range_key('# Energy components:', text) + # # print(ion_lines, force_lines, ecomp_lines) + # for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): + # coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) + # forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) + # ecomp = self._read_ecomponents(ecomp_line, text) + # lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) + # if len(lattice_lines) == 0: # if no lattice lines found, append last lattice + # trajectory_lattice.append(trajectory_lattice[-1]) + # else: + # line = lattice_lines[0] + # trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) + # trajectory_positions.append(coords) + # trajectory_forces.append(forces) + # trajectory_ecomponents.append(ecomp) + # trajectory_lattice = trajectory_lattice[1:] # remove starting lattice + + # self.trajectory_positions = trajectory_positions + # self.trajectory_lattice = trajectory_lattice + # self.trajectory_forces = trajectory_forces + # self.trajectory_ecomponents = trajectory_ecomponents - def _read_ecomponents(self, line:int, text:str) -> dict: - ''' - Read the energy components from the out file text + # def _read_ecomponents(self, line:int, text:str) -> dict: + # ''' + # Read the energy components from the out file text - Parameters - ---------- - line: int - line number where energy components are found - text: list[str] - output of read_file for out file + # Parameters + # ---------- + # line: int + # line number where energy components are found + # text: list[str] + # output of read_file for out file - Returns - ------- - Ecomponents: dict - dictionary of energy components - ''' - Ecomponents = {} - if self.is_gc == True: - final_E_type = "G" - else: - final_E_type = "F" - for tmp_line in text[line+1:]: - chars = tmp_line.strip().split() - if tmp_line.startswith("--"): - continue - E_type = chars[0] - Energy = float(chars[-1]) * Ha_to_eV - Ecomponents.update({E_type:Energy}) - if E_type == final_E_type: - return Ecomponents + # Returns + # ------- + # Ecomponents: dict + # dictionary of energy components + # ''' + # Ecomponents = {} + # if self.is_gc == True: + # final_E_type = "G" + # else: + # final_E_type = "F" + # for tmp_line in text[line+1:]: + # chars = tmp_line.strip().split() + # if tmp_line.startswith("--"): + # continue + # E_type = chars[0] + # Energy = float(chars[-1]) * Ha_to_eV + # Ecomponents.update({E_type:Energy}) + # if E_type == final_E_type: + # return Ecomponents diff --git a/src/atomate2/jdftx/io/JOutStructure.py b/src/atomate2/jdftx/io/JOutStructure.py index 99f7e48fdc..062f426d07 100644 --- a/src/atomate2/jdftx/io/JOutStructure.py +++ b/src/atomate2/jdftx/io/JOutStructure.py @@ -163,6 +163,44 @@ def is_emin_start_line(self, line_text: str) -> bool: return is_line + def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: + ''' + Returns the type of energy from the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + emin_lines: list[str] + A list of lines of text from a JDFTx out file containing the electronic minimization data + + Returns: + ------- + etype: str + The type of energy from the electronic minimization data of a JDFTx out file + ''' + etype = None + for line in emin_lines: + if "F:" in line: + etype = "F" + break + elif "G:" in line: + etype = "G" + break + return etype + + def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: + ''' + Sets the type of energy from the electronic minimization data of a JDFTx out file + + Parameters: + ---------- + emin_lines: list[str] + A list of lines of text from a JDFTx out file containing the electronic minimization data + ''' + self.etype = self.get_etype_from_emin_lines(emin_lines) + if self.etype is None: + raise ValueError("Could not determine energy type from electronic minimization data") + + def parse_emin_lines(self, emin_lines: list[str]) -> None: ''' Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file @@ -173,6 +211,8 @@ def parse_emin_lines(self, emin_lines: list[str]) -> None: A list of lines of text from a JDFTx out file containing the electronic minimization data ''' if len(emin_lines): + if self.etype is None: + self.set_etype_from_emin_lines(emin_lines) self.elecMinData = JEiters.from_text_slice(emin_lines, iter_type=self.eiter_type, etype=self.etype) @@ -403,7 +443,8 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: val = float(lsplit[1].strip()) self.Ecomponents[key] = val * Ha_to_eV if self.etype is None: - self.etype = key + if key in ["F", "G"]: + self.etype = key def is_lowdin_start_line(self, line_text: str) -> bool: diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb index 1c0eeb3576..8731a1ef4d 100644 --- a/tests/jdftx/io/deleteme.ipynb +++ b/tests/jdftx/io/deleteme.ipynb @@ -61,7 +61,7 @@ " if await self.run_code(code, result, async_=asy):\n", " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", " exec(code_obj, self.user_global_ns, self.user_ns)\n", - " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_15158/2655105922.py\", line 2, in \n", + " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_80319/2655105922.py\", line 2, in \n", " from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", " SETTINGS = Atomate2Settings()\n", @@ -103,1215 +103,54 @@ }, { "cell_type": "code", - "execution_count": 63, + "execution_count": 7, "metadata": {}, "outputs": [], "source": [ - "import os\n", - "from functools import wraps\n", - "import math\n", - "from ase import Atom, Atoms\n", - "from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice\n", - "import numpy as np\n", - "from dataclasses import dataclass, field\n", - "import scipy.constants as const\n", - "from atomate2.jdftx.io.data import atom_valence_electrons\n", - "from atomate2.jdftx.io.JOutStructures import JOutStructures\n", - "from pymatgen.core import Structure\n", - "from pymatgen.core.trajectory import Trajectory\n", - "from typing import List, Optional\n", - "from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang\n", "\n", - "\n", - "class ClassPrintFormatter():\n", - " def __str__(self) -> str:\n", - " '''generic means of printing class to command line in readable format'''\n", - " return str(self.__class__) + '\\n' + '\\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__)))\n", - "\n", - "\n", - "def get_start_lines(text: list[str], start_key: Optional[str]=\"*************** JDFTx\", add_end: Optional[bool]=False) -> list[int]:\n", - " '''\n", - " Get the line numbers corresponding to the beginning of seperate JDFTx calculations\n", - " (in case of multiple calculations appending the same out file)\n", - "\n", - " Args:\n", - " text: output of read_file for out file\n", - " '''\n", - " start_lines = []\n", - " for i, line in enumerate(text):\n", - " if start_key in line:\n", - " start_lines.append(i)\n", - " if add_end:\n", - " start_lines.append(i)\n", - " return start_lines\n", - "\n", - "def find_key_first(key_input, tempfile):\n", - " '''\n", - " Finds first instance of key in output file. \n", - "\n", - " Parameters\n", - " ----------\n", - " key_input: str\n", - " key string to match\n", - " tempfile: List[str]\n", - " output from readlines() function in read_file method\n", - " '''\n", - " key_input = str(key_input)\n", - " line = None\n", - " for i in range(0,len(tempfile)):\n", - " if key_input in tempfile[i]:\n", - " line = i\n", - " break\n", - " return line\n", - "\n", - "\n", - "def find_key(key_input, tempfile):\n", - " '''\n", - " Finds last instance of key in output file. \n", - "\n", - " Parameters\n", - " ----------\n", - " key_input: str\n", - " key string to match\n", - " tempfile: List[str]\n", - " output from readlines() function in read_file method\n", - " '''\n", - " key_input = str(key_input)\n", - " line = None\n", - " lines = find_all_key(key_input, tempfile)\n", - " if len(lines):\n", - " line = lines[-1]\n", - " # line = None\n", - " # for i in range(0,len(tempfile)):\n", - " # if key_input in tempfile[i]:\n", - " # line = i\n", - " return line\n", - "\n", - "\n", - "def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]:\n", - " '''\n", - " Find all lines that exactly begin with key_input in a range of lines\n", - "\n", - " Parameters\n", - " ----------\n", - " key_input: str\n", - " key string to match\n", - " tempfile: List[str]\n", - " output from readlines() function in read_file method\n", - " startline: int\n", - " line to start searching from\n", - " endline: int\n", - " line to stop searching at\n", - " skip_pound: bool\n", - " whether to skip lines that begin with a pound sign\n", - "\n", - " Returns\n", - " -------\n", - " L: list[int]\n", - " list of line numbers where key_input occurs\n", - " \n", - " '''\n", - " key_input = str(key_input)\n", - " startlen = len(key_input)\n", - " L = []\n", - "\n", - " if endline == -1:\n", - " endline = len(tempfile)\n", - " for i in range(startline,endline):\n", - " line = tempfile[i]\n", - " if skip_pound == True:\n", - " for j in range(10): #repeat to make sure no really weird formatting\n", - " line = line.lstrip()\n", - " line = line.lstrip('#')\n", - " line = line[0:startlen]\n", - " if line == key_input:\n", - " L.append(i)\n", - " if not L:\n", - " L = [len(tempfile)]\n", - " return L\n", - "\n", - "def key_exists(key_input, tempfile):\n", - " line = find_key(key_input, tempfile)\n", - " if line == None:\n", - " return False\n", - " else:\n", - " return True\n", - "\n", - "def find_all_key(key_input, tempfile, startline = 0):\n", - " # Ben: I don't think this is deprecated by find_first_range_key, since this function\n", - " # doesn't require the key to be at the beginning of the line\n", - " #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key\n", - " #finds all lines where key occurs in in lines\n", - " L = [] #default\n", - " key_input = str(key_input)\n", - " for i in range(startline,len(tempfile)):\n", - " if key_input in tempfile[i]:\n", - " L.append(i)\n", - " return L\n", - "\n", - "@dataclass\n", - "class JDFTXOutfileSlice(ClassPrintFormatter):\n", - " '''\n", - " A class to read and process a JDFTx out file\n", - "\n", - " Attributes:\n", - " see JDFTx documentation for tag info and typing\n", - " '''\n", - "\n", - " prefix: str = None\n", - "\n", - " jstrucs: JOutStructures = None\n", - " jsettings_fluid: JMinSettingsFluid = None\n", - " jsettings_electronic: JMinSettingsElectronic = None\n", - " jsettings_lattice: JMinSettingsLattice = None\n", - " jsettings_ionic: JMinSettingsIonic = None\n", - "\n", - " xc_func: str = None\n", - "\n", - " lattice_initial: list[list[float]] = None\n", - " lattice_final: list[list[float]] = None\n", - " lattice: list[list[float]] = None\n", - " a: float = None\n", - " b: float = None\n", - " c: float = None\n", - "\n", - " fftgrid: list[int] = None\n", - " geom_opt: bool = None\n", - " geom_opt_type: str = None\n", - "\n", - " # grouping fields related to electronic parameters.\n", - " # Used by the get_electronic_output() method\n", - " _electronic_output = [ \n", - " \"EFermi\", \"Egap\", \"Emin\", \"Emax\", \"HOMO\",\n", - " \"LUMO\", \"HOMO_filling\", \"LUMO_filling\", \"is_metal\"\n", - " ]\n", - " EFermi: float = None\n", - " Egap: float = None\n", - " Emin: float = None\n", - " Emax: float = None\n", - " HOMO: float = None\n", - " LUMO: float = None\n", - " HOMO_filling: float = None\n", - " LUMO_filling: float = None\n", - " is_metal: bool = None\n", - "\n", - " broadening_type: str = None\n", - " broadening: float = None\n", - " kgrid: list = None\n", - " truncation_type: str = None\n", - " truncation_radius: float = None\n", - " pwcut: float = None\n", - " rhocut: float = None\n", - "\n", - " pp_type: str = None\n", - " total_electrons: float = None\n", - " semicore_electrons: int = None\n", - " valence_electrons: float = None\n", - " total_electrons_uncharged: int = None\n", - " semicore_electrons_uncharged: int = None\n", - " valence_electrons_uncharged: int = None\n", - " Nbands: int = None\n", - "\n", - " atom_elements: list = None\n", - " atom_elements_int: list = None\n", - " atom_types: list = None\n", - " spintype: str = None\n", - " Nspin: int = None\n", - " Nat: int = None\n", - " atom_coords_initial: list[list[float]] = None\n", - " atom_coords_final: list[list[float]] = None\n", - " atom_coords: list[list[float]] = None\n", - "\n", - " has_solvation: bool = False\n", - " fluid: str = None\n", - "\n", - " # #@ Cooper added @#\n", - " # Ecomponents: dict = field(default_factory=dict)\n", - " # is_gc: bool = False # is it a grand canonical calculation\n", - " # trajectory_positions: list[list[list[float]]] = None\n", - " # trajectory_lattice: list[list[list[float]]] = None\n", - " # trajectory_forces: list[list[list[float]]] = None\n", - " # trajectory_ecomponents: list[dict] = None\n", - " # # is_converged: bool = None #TODO implement this\n", - "\n", - " @property\n", - " def t_s(self) -> float:\n", - " '''\n", - " Returns the total time in seconds for the calculation\n", - "\n", - " Returns:\n", - " -------\n", - " t_s: float\n", - " The total time in seconds for the calculation\n", - " '''\n", - " t_s = None\n", - " if self.jstrucs:\n", - " t_s = self.jstrucs.t_s\n", - " return t_s\n", - " \n", - "\n", - " @property\n", - " def is_converged(self) -> bool:\n", - " '''\n", - " Returns True if the electronic and geometric optimization have converged\n", - " (or only the former if a single-point calculation)\n", - " '''\n", - " converged = self.jstrucs.elec_converged\n", - " if self.geom_opt:\n", - " converged = converged and self.jstrucs.geom_converged\n", - " return converged\n", - "\n", - "\n", - " @property\n", - " def trajectory(self) -> Trajectory:\n", - " '''\n", - " Returns a pymatgen trajectory object\n", - " '''\n", - " constant_lattice = self.jsettings_lattice.nIterations == 0\n", - " traj = Trajectory.from_structures(\n", - " structures=self.jstrucs,\n", - " constant_lattice=constant_lattice\n", - " )\n", - " return traj\n", - "\n", - " \n", - " @property\n", - " def electronic_output(self) -> dict:\n", - " '''\n", - " Return a dictionary with all relevant electronic information.\n", - " Returns values corresponding to these keys in _electronic_output\n", - " field.\n", - " '''\n", - " dct = {}\n", - " for field in self.__dataclass_fields__:\n", - " if field in self._electronic_output:\n", - " value = getattr(self, field)\n", - " dct[field] = value\n", - " return dct\n", - " \n", - " \n", - " @property\n", - " def structure(self) -> Structure:\n", - " structure = self.jstrucs[-1]\n", - " return structure\n", - " \n", - " \n", - " @classmethod\n", - " def from_out_slice(cls, text: list[str]):\n", - " '''\n", - " Read slice of out file into a JDFTXOutfileSlice instance\n", - "\n", - " Parameters:\n", - " ----------\n", - " text: list[str]\n", - " file to read\n", - " '''\n", - " instance = cls()\n", - "\n", - " instance._set_min_settings(text)\n", - " instance._set_geomopt_vars(text)\n", - " instance._set_jstrucs(text)\n", - " instance.prefix = instance._get_prefix(text)\n", - " spintype, Nspin = instance._get_spinvars(text)\n", - " instance.xc_func =instance._get_xc_func(text)\n", - " instance.spintype = spintype\n", - " instance.Nspin = Nspin\n", - " broadening_type, broadening = instance._get_broadeningvars(text)\n", - " instance.broadening_type = broadening_type\n", - " instance.broadening = broadening\n", - " instance.kgrid = instance._get_kgrid(text)\n", - " truncation_type, truncation_radius = instance._get_truncationvars(text)\n", - " instance.truncation_type = truncation_type\n", - " instance.truncation_radius = truncation_radius\n", - " instance.pwcut = instance._get_pw_cutoff(text)\n", - " instance.rhocut = instance._get_rho_cutoff(text)\n", - " instance.fftgrid = instance._get_fftgrid(text)\n", - " instance._set_eigvars(text)\n", - " instance._set_orb_fillings()\n", - " instance.is_metal = instance._determine_is_metal()\n", - " instance._set_fluid(text)\n", - " instance._set_total_electrons(text)\n", - " instance._set_Nbands(text)\n", - " instance._set_atom_vars(text)\n", - " instance._set_pseudo_vars(text)\n", - " instance._set_lattice_vars(text)\n", - " instance.has_solvation = instance.check_solvation()\n", - "\n", - " \n", - "\n", - " #@ Cooper added @#\n", - " instance.is_gc = key_exists('target-mu', text)\n", - " instance._set_ecomponents(text)\n", - " # instance._build_trajectory(templines)\n", - "\n", - " return instance\n", - " \n", - "\n", - " def _get_xc_func(self, text: list[str]) -> str:\n", - " '''\n", - " Get the exchange-correlation functional used in the calculation\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " \n", - " Returns\n", - " -------\n", - " xc_func: str\n", - " exchange-correlation functional used\n", - " '''\n", - " line = find_key('elec-ex-corr', text)\n", - " xc_func = text[line].strip().split()[-1].strip()\n", - " return xc_func\n", - " \n", - " \n", - "\n", - " def _get_prefix(self, text: list[str]) -> str:\n", - " '''\n", - " Get output prefix from the out file\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - "\n", - " Returns\n", - " -------\n", - " prefix: str\n", - " prefix of dump files for JDFTx calculation\n", - " '''\n", - " prefix = None\n", - " line = find_key('dump-name', text)\n", - " dumpname = text[line].split()[1]\n", - " if \".\" in dumpname:\n", - " prefix = dumpname.split('.')[0]\n", - " return prefix\n", - " \n", - " def _get_spinvars(self, text: list[str]) -> tuple[str, int]:\n", - " '''\n", - " Set spintype and Nspin from out file text for instance\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - "\n", - " Returns\n", - " -------\n", - " spintype: str\n", - " type of spin in calculation\n", - " Nspin: int\n", - " number of spin types in calculation\n", - " '''\n", - " line = find_key('spintype ', text)\n", - " spintype = text[line].split()[1]\n", - " if spintype == 'no-spin':\n", - " spintype = None\n", - " Nspin = 1\n", - " elif spintype == 'z-spin':\n", - " Nspin = 2\n", - " else:\n", - " raise NotImplementedError('have not considered this spin yet')\n", - " return spintype, Nspin\n", - " \n", - " def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]:\n", - " '''\n", - " Get broadening type and value from out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - "\n", - " Returns\n", - " -------\n", - " broadening_type: str\n", - " type of electronic smearing\n", - " broadening: float\n", - " parameter for electronic smearing\n", - " '''\n", - " line = find_key('elec-smearing ', text)\n", - " if not line is None:\n", - " broadening_type = text[line].split()[1]\n", - " broadening = float(text[line].split()[2])\n", - " else:\n", - " broadening_type = None\n", - " broadening = 0\n", - " return broadening_type, broadening\n", - " \n", - " def _get_truncationvars(self, text:list[str]) -> tuple[str, float]:\n", - " '''\n", - " Get truncation type and value from out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - "\n", - " Returns\n", - " -------\n", - " truncation_type: str\n", - " type of coulomb truncation\n", - " truncation_radius: float | None\n", - " radius of truncation (if truncation_type is spherical)\n", - " '''\n", - " maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire',\n", - " 'Spherical': 'spherical', 'Isolated': 'box'}\n", - " line = find_key('coulomb-interaction', text)\n", - " truncation_type = None\n", - " truncation_radius = None\n", - " if not line is None:\n", - " truncation_type = text[line].split()[1]\n", - " truncation_type = maptypes[truncation_type]\n", - " direc = None\n", - " if len(text[line].split()) == 3:\n", - " direc = text[line].split()[2]\n", - " if truncation_type == 'slab' and direc != '001':\n", - " raise ValueError('BGW slab Coulomb truncation must be along z!')\n", - " if truncation_type == 'wire' and direc != '001':\n", - " raise ValueError('BGW wire Coulomb truncation must be periodic in z!')\n", - " if truncation_type == 'error':\n", - " raise ValueError('Problem with this truncation!')\n", - " if truncation_type == 'spherical':\n", - " line = find_key('Initialized spherical truncation of radius', text)\n", - " truncation_radius = float(text[line].split()[5]) / ang_to_bohr\n", - " return truncation_type, truncation_radius\n", - " \n", - " \n", - " def _get_pw_cutoff(self, text:list[str]) -> float:\n", - " '''\n", - " Get the electron cutoff from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " line = find_key('elec-cutoff ', text)\n", - " pwcut = float(text[line].split()[1]) * Ha_to_eV\n", - " return pwcut\n", - " \n", - " \n", - " def _get_rho_cutoff(self, text:list[str]) -> float:\n", - " '''\n", - " Get the electron cutoff from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " line = find_key('elec-cutoff ', text)\n", - " lsplit = text[line].split()\n", - " if len(lsplit) == 3:\n", - " rhocut = float(lsplit[2]) * Ha_to_eV\n", - " else:\n", - " pwcut = self.pwcut\n", - " if self.pwcut is None:\n", - " pwcut = self._get_pw_cutoff(text)\n", - " rhocut = float(pwcut * 4)\n", - " return rhocut\n", - " \n", - "\n", - " def _get_fftgrid(self, text:list[str]) -> list[int]:\n", - " '''\n", - " Get the FFT grid from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " line = find_key_first('Chosen fftbox size', text)\n", - " fftgrid = [int(x) for x in text[line].split()[6:9]]\n", - " return fftgrid\n", - " \n", - "\n", - " def _get_kgrid(self, text:list[str]) -> list[int]:\n", - " '''\n", - " Get the kpoint grid from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " line = find_key('kpoint-folding ', text)\n", - " kgrid = [int(x) for x in text[line].split()[1:4]]\n", - " return kgrid\n", - " \n", - " \n", - " def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]:\n", - " '''\n", - " Get the eigenvalue statistics from the out file text\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " prefix: str\n", - " prefix for the eigStats section in the out file\n", - " \n", - " Returns\n", - " -------\n", - " varsdict: dict[str, float]\n", - " dictionary of eigenvalue statistics\n", - " '''\n", - " varsdict = {}\n", - " _prefix = \"\"\n", - " if not prefix is None:\n", - " _prefix = f\"{prefix}.\"\n", - " line = find_key(f'Dumping \\'{_prefix}eigStats\\' ...', text)\n", - " if line is None:\n", - " raise ValueError('Must run DFT job with \"dump End EigStats\" to get summary gap information!')\n", - " varsdict[\"Emin\"] = float(text[line+1].split()[1]) * Ha_to_eV\n", - " varsdict[\"HOMO\"] = float(text[line+2].split()[1]) * Ha_to_eV\n", - " varsdict[\"EFermi\"] = float(text[line+3].split()[2]) * Ha_to_eV\n", - " varsdict[\"LUMO\"] = float(text[line+4].split()[1]) * Ha_to_eV\n", - " varsdict[\"Emax\"] = float(text[line+5].split()[1]) * Ha_to_eV\n", - " varsdict[\"Egap\"] = float(text[line+6].split()[2]) * Ha_to_eV\n", - " return varsdict\n", - " \n", - " \n", - " def _set_eigvars(self, text:list[str]) -> None:\n", - " '''\n", - " Set the eigenvalue statistics variables\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " eigstats = self._get_eigstats_varsdict(text, self.prefix)\n", - " self.Emin = eigstats[\"Emin\"]\n", - " self.HOMO = eigstats[\"HOMO\"]\n", - " self.EFermi = eigstats[\"EFermi\"]\n", - " self.LUMO = eigstats[\"LUMO\"]\n", - " self.Emax = eigstats[\"Emax\"]\n", - " self.Egap = eigstats[\"Egap\"]\n", - " \n", - "\n", - " def _get_pp_type(self, text:list[str]) -> str:\n", - " '''\n", - " Get the pseudopotential type used in calculation\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - "\n", - " Returns\n", - " ----------\n", - " pptype: str\n", - " Pseudopotential library used\n", - " '''\n", - " skey = \"Reading pseudopotential file\"\n", - " line = find_key(skey, text)\n", - " ppfile_example = text[line].split(skey)[1].split(\":\")[0].strip(\"'\")\n", - " pptype = None\n", - " readable = [\"GBRV\", \"SG15\"]\n", - " for _pptype in readable:\n", - " if _pptype in ppfile_example:\n", - " if not pptype is None:\n", - " if ppfile_example.index(pptype) < ppfile_example.index(_pptype):\n", - " pptype = _pptype\n", - " else:\n", - " pass\n", - " else:\n", - " pptype = _pptype\n", - " if pptype is None:\n", - " raise ValueError(f\"Could not determine pseudopotential type from file name {ppfile_example}\")\n", - " return pptype\n", - " \n", - " \n", - " def _set_pseudo_vars(self, text:list[str]) -> None:\n", - " '''\n", - " Set the pseudopotential variables \n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " self.pp_type = self._get_pp_type(text)\n", - " if self.pp_type == \"SG15\":\n", - " self._set_pseudo_vars_SG15(text)\n", - " elif self.pp_type == \"GBRV\":\n", - " self._set_pseudo_vars_GBRV(text)\n", - " \n", - " \n", - " def _set_pseudo_vars_SG15(self, text:list[str]) -> None:\n", - " '''\n", - " Set the pseudopotential variables for SG15 pseudopotentials\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " startline = find_key('---------- Setting up pseudopotentials ----------', text)\n", - " endline = find_first_range_key('Initialized ', text, startline = startline)[0]\n", - " lines = find_all_key('valence electrons', text)\n", - " lines = [x for x in lines if x < endline and x > startline]\n", - " atom_total_elec = [int(float(text[x].split()[0])) for x in lines]\n", - " total_elec_dict = dict(zip(self.atom_types, atom_total_elec))\n", - " element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements])\n", - " element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements])\n", - " element_semicore_electrons = element_total_electrons - element_valence_electrons\n", - " self.total_electrons_uncharged = np.sum(element_total_electrons)\n", - " self.valence_electrons_uncharged = np.sum(element_valence_electrons)\n", - " self.semicore_electrons_uncharged = np.sum(element_semicore_electrons)\n", - " self.semicore_electrons = self.semicore_electrons_uncharged\n", - " self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged\n", - "\n", - "\n", - " def _set_pseudo_vars_GBRV(self, text:list[str]) -> None:\n", - " ''' TODO: implement this method\n", - " '''\n", - " self.total_electrons_uncharged = None\n", - " self.valence_electrons_uncharged = None\n", - " self.semicore_electrons_uncharged = None\n", - " self.semicore_electrons = None\n", - " self.valence_electrons = None\n", - "\n", - "\n", - " def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]:\n", - " '''\n", - " Collect the lines of settings from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " start_flag: str\n", - " key to start collecting settings lines\n", - "\n", - " Returns\n", - " -------\n", - " lines: list[int]\n", - " list of line numbers where settings occur\n", - " '''\n", - " started = False\n", - " lines = []\n", - " for i, line in enumerate(text):\n", - " if started:\n", - " if line.strip().split()[-1].strip() == \"\\\\\":\n", - " lines.append(i)\n", - " else:\n", - " started = False\n", - " elif start_flag in line:\n", - " started = True\n", - " #lines.append(i) # we DONT want to do this\n", - " elif len(lines):\n", - " break\n", - " return lines\n", - " \n", - "\n", - " def _create_settings_dict(self, text:list[str], start_flag:str) -> dict:\n", - " '''\n", - " Create a dictionary of settings from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " start_flag: str\n", - " key to start collecting settings lines\n", - "\n", - " Returns\n", - " -------\n", - " settings_dict: dict\n", - " dictionary of settings\n", - " '''\n", - " lines = self._collect_settings_lines(text, start_flag)\n", - " settings_dict = {}\n", - " for line in lines:\n", - " line_text_list = text[line].strip().split()\n", - " key = line_text_list[0]\n", - " value = line_text_list[1]\n", - " settings_dict[key] = value\n", - " return settings_dict\n", - " \n", - " \n", - " def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings:\n", - " '''\n", - " Get the settings object from the out file text\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " settings_class: JMinSettings\n", - " settings class to create object from\n", - " \n", - " Returns\n", - " -------\n", - " settings_obj: JMinSettings\n", - " settings object\n", - " '''\n", - " settings_dict = self._create_settings_dict(text, settings_class.start_flag)\n", - " if len(settings_dict):\n", - " settings_obj = settings_class(**settings_dict)\n", - " else:\n", - " settings_obj = None\n", - " return settings_obj\n", - " \n", - "\n", - " def _set_min_settings(self, text:list[str]) -> None:\n", - " '''\n", - " Set the settings objects from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid)\n", - " self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic)\n", - " self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice)\n", - " self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic)\n", - " \n", - "\n", - " def _set_geomopt_vars(self, text:list[str]) -> None:\n", - " ''' \n", - " Set vars geom_opt and geom_opt_type for initializing self.jstrucs\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " if self.jsettings_ionic is None or self.jsettings_lattice is None:\n", - " self._set_min_settings(text)\n", - " #\n", - " if self.jsettings_ionic is None or self.jsettings_lattice is None:\n", - " raise ValueError(\"Unknown issue in setting settings objects\")\n", - " else:\n", - " if self.jsettings_lattice.nIterations > 0:\n", - " self.geom_opt = True\n", - " self.geom_opt_type = \"lattice\"\n", - " elif self.jsettings_ionic.nIterations > 0:\n", - " self.geom_opt = True\n", - " self.geom_opt_type = \"ionic\"\n", - " else:\n", - " self.geom_opt = False\n", - " self.geom_opt_type = \"single point\"\n", - "\n", - "\n", - " def _set_jstrucs(self, text:list[str]) -> None:\n", - " '''\n", - " Set the JStructures object from the out file text\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type)\n", - "\n", - "\n", - " def _set_orb_fillings(self) -> None:\n", - " '''\n", - " Calculate and set HOMO and LUMO fillings\n", - " '''\n", - " if self.broadening_type is not None:\n", - " self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi)\n", - " self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi)\n", - " else:\n", - " self.HOMO_filling = (2 / self.Nspin)\n", - " self.LUMO_filling = 0\n", - "\n", - "\n", - " def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings?\n", - " '''\n", - " Set the fluid class variable\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " line = find_first_range_key('fluid ', text)\n", - " self.fluid = text[line[0]].split()[1]\n", - " if self.fluid == 'None':\n", - " self.fluid = None\n", - "\n", - "\n", - " def _set_total_electrons(self, text:str) -> None:\n", - " '''\n", - " Set the total_Electrons class variable\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " total_electrons = self.jstrucs[-1].elecMinData[-1].nElectrons\n", - " self.total_electrons = total_electrons\n", - " # lines = find_all_key('nElectrons', text)\n", - " # if len(lines) > 1:\n", - " # idx = 4\n", - " # else:\n", - " # idx = 1 #nElectrons was not printed in scf iterations then\n", - " # self.total_electrons = float(text[lines[-1]].split()[idx])\n", - " \n", - "\n", - " def _set_Nbands(self, text: list[str]) -> None:\n", - " '''\n", - " Set the Nbands class variable\n", - "\n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " lines = find_all_key('elec-n-bands', text)\n", - " line = lines[0]\n", - " nbands = int(text[line].strip().split()[-1].strip())\n", - " self.Nbands = nbands\n", - " \n", - "\n", - " def _set_atom_vars(self, text: list[str]) -> None:\n", - " '''\n", - " Set the atom variables\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file'''\n", - " startline = find_key('Input parsed successfully', text)\n", - " endline = find_key('---------- Initializing the Grid ----------', text)\n", - " lines = find_first_range_key('ion ', text, startline = startline, endline = endline)\n", - " atom_elements = [text[x].split()[1] for x in lines]\n", - " self.Nat = len(atom_elements)\n", - " atom_coords = [text[x].split()[2:5] for x in lines]\n", - " self.atom_coords_initial = np.array(atom_coords, dtype = float)\n", - " atom_types = []\n", - " for x in atom_elements:\n", - " if not x in atom_types:\n", - " atom_types.append(x)\n", - " self.atom_elements = atom_elements\n", - " mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1)))\n", - " self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements]\n", - " self.atom_types = atom_types\n", - " line = find_key('# Ionic positions in', text) + 1\n", - " coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float)\n", - " self.atom_coords_final = coords\n", - " self.atom_coords = self.atom_coords_final.copy()\n", - " \n", - "\n", - " def _set_lattice_vars(self, text: list[str]) -> None:\n", - " '''\n", - " Set the lattice variables\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " self.lattice_initial = self.jstrucs[0].lattice.matrix\n", - " self.lattice_final = self.jstrucs[-1].lattice.matrix\n", - " self.lattice = self.lattice_final.copy()\n", - " # This block was throwing errors\n", - " # lines = find_all_key('R =', text)\n", - " # line = lines[0]\n", - " # lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr\n", - " # self.lattice_initial = lattice_initial.copy()\n", - " # templines = find_all_key('LatticeMinimize', text)\n", - " # if len(templines) > 0:\n", - " # line = templines[-1]\n", - " # lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr\n", - " # self.lattice_final = lattice_final.copy()\n", - " # self.lattice = lattice_final.copy()\n", - " # else:\n", - " # self.lattice = lattice_initial.copy()\n", - " self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5\n", - "\n", - "\n", - " def _set_ecomponents(self, text: list[str]) -> None:\n", - " '''\n", - " Set the energy components dictionary\n", - " \n", - " Parameters\n", - " ----------\n", - " text: list[str]\n", - " output of read_file for out file\n", - " '''\n", - " line = find_key(\"# Energy components:\", text)\n", - " self.Ecomponents = self._read_ecomponents(line, text)\n", - "\n", - "\n", - " def calculate_filling(self, broadening_type, broadening, eig, EFermi):\n", - " #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently\n", - " # remove if use this for other code outfile reading\n", - " x = (eig - EFermi) / (2.0 * broadening)\n", - " if broadening_type == 'Fermi':\n", - " filling = 0.5 * (1 - np.tanh(x))\n", - " elif broadening_type == 'Gauss':\n", - " filling = 0.5 * (1 - math.erf(x))\n", - " elif broadening_type == 'MP1':\n", - " filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5)\n", - " elif broadening_type == 'Cold':\n", - " filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5\n", - " else:\n", - " raise NotImplementedError('Have not added other broadening types')\n", - "\n", - " return filling\n", - " \n", - "\n", - " def _determine_is_metal(self) -> bool:\n", - " '''\n", - " Determine if the system is a metal based on the fillings of HOMO and LUMO\n", - "\n", - " Returns\n", - " --------\n", - " is_metal: bool\n", - " True if system is metallic\n", - " '''\n", - " TOL_PARTIAL = 0.01\n", - " is_metal = True\n", - " if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL:\n", - " is_metal = False\n", - " return is_metal\n", - " \n", - "\n", - " def check_solvation(self) -> bool:\n", - " '''\n", - " Check if calculation used implicit solvation\n", - " \n", - " Returns\n", - " --------\n", - " has_solvation: bool\n", - " True if calculation used implicit solvation\n", - " '''\n", - " has_solvation = self.fluid is not None\n", - " return has_solvation\n", - " \n", - "\n", - " def write():\n", - " #don't need a write method since will never do that\n", - " return NotImplementedError('There is no need to write a JDFTx out file')\n", - " \n", - "\n", - " def _build_trajectory(self, text):\n", - " '''\n", - " Builds the trajectory lists and sets the instance attributes.\n", - " \n", - " '''\n", - " # Needs to handle LatticeMinimize and IonicMinimize steps in one run\n", - " # can do this by checking if lattice vectors block is present and if\n", - " # so adding it to the lists. If it isn't present, copy the last \n", - " # lattice from the list.\n", - " # initialize lattice list with starting lattice and remove it\n", - " # from the list after iterating through all the optimization steps\n", - " trajectory_positions = []\n", - " trajectory_lattice = [self.lattice_initial]\n", - " trajectory_forces = []\n", - " trajectory_ecomponents = []\n", - "\n", - " ion_lines = find_first_range_key('# Ionic positions in', text)\n", - " force_lines = find_first_range_key('# Forces in', text)\n", - " ecomp_lines = find_first_range_key('# Energy components:', text)\n", - " # print(ion_lines, force_lines, ecomp_lines)\n", - " for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)):\n", - " coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float)\n", - " forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float)\n", - " ecomp = self._read_ecomponents(ecomp_line, text)\n", - " lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1])\n", - " if len(lattice_lines) == 0: # if no lattice lines found, append last lattice\n", - " trajectory_lattice.append(trajectory_lattice[-1])\n", - " else:\n", - " line = lattice_lines[0]\n", - " trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr)\n", - " trajectory_positions.append(coords)\n", - " trajectory_forces.append(forces)\n", - " trajectory_ecomponents.append(ecomp)\n", - " trajectory_lattice = trajectory_lattice[1:] # remove starting lattice\n", - "\n", - " self.trajectory_positions = trajectory_positions\n", - " self.trajectory_lattice = trajectory_lattice\n", - " self.trajectory_forces = trajectory_forces\n", - " self.trajectory_ecomponents = trajectory_ecomponents\n", - " \n", - "\n", - " def _read_ecomponents(self, line:int, text:str) -> dict:\n", - " '''\n", - " Read the energy components from the out file text\n", - " \n", - " Parameters\n", - " ----------\n", - " line: int\n", - " line number where energy components are found\n", - " text: list[str]\n", - " output of read_file for out file\n", - " \n", - " Returns\n", - " -------\n", - " Ecomponents: dict\n", - " dictionary of energy components\n", - " '''\n", - " Ecomponents = {}\n", - " if self.is_gc == True:\n", - " final_E_type = \"G\"\n", - " else:\n", - " final_E_type = \"F\"\n", - " for tmp_line in text[line+1:]:\n", - " chars = tmp_line.strip().split()\n", - " if tmp_line.startswith(\"--\"):\n", - " continue\n", - " E_type = chars[0]\n", - " Energy = float(chars[-1]) * Ha_to_eV\n", - " Ecomponents.update({E_type:Energy})\n", - " if E_type == final_E_type:\n", - " return Ecomponents\n", - " \n", - "\n", - " \n", - "\n", - " def to_dict(self) -> dict:\n", - " # convert dataclass to dictionary representation\n", - " dct = {}\n", - " for field in self.__dataclass_fields__:\n", - " value = getattr(self, field)\n", - " dct[field] = value\n", - " return dct\n" + "\n" ] }, { "cell_type": "code", - "execution_count": 66, + "execution_count": 2, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "here\n", + "here\n" + ] + } + ], "source": [ - "import math\n", - "import os\n", - "from dataclasses import dataclass\n", - "from functools import wraps\n", - "from dataclasses import dataclass\n", - "from typing import List, Optional\n", - "\n", - "\n", - "class ClassPrintFormatter():\n", - "\n", - " def __str__(self) -> str:\n", - " \"\"\"Generic means of printing class to command line in readable format\"\"\"\n", - " return (\n", - " str(self.__class__)\n", - " + \"\\n\"\n", - " + \"\\n\".join(\n", - " str(item) + \" = \" + str(self.__dict__[item])\n", - " for item in sorted(self.__dict__)\n", - " )\n", - " )\n", - "\n", - "\n", - "def check_file_exists(func):\n", - " \"\"\"Check if file exists (and continue normally) or raise an exception if it does not\"\"\"\n", - "\n", - " @wraps(func)\n", - " def wrapper(filename):\n", - " if not os.path.isfile(filename):\n", - " raise OSError(\"'\" + filename + \"' file doesn't exist!\")\n", - " return func(filename)\n", - "\n", - " return wrapper\n", - "\n", - "\n", - "@check_file_exists\n", - "def read_file(file_name: str) -> list[str]:\n", - " '''\n", - " Read file into a list of str\n", - "\n", - " Parameters\n", - " ----------\n", - " filename: Path or str\n", - " name of file to read\n", - "\n", - " Returns\n", - " -------\n", - " text: list[str]\n", - " list of strings from file\n", - " '''\n", - " with open(file_name, 'r') as f:\n", - " text = f.readlines()\n", - " return text\n", - "\n", - "\n", - "def get_start_lines(text: list[str], start_key: Optional[str]=\"*************** JDFTx\", add_end: Optional[bool]=False) -> list[int]:\n", - " '''\n", - " Get the line numbers corresponding to the beginning of seperate JDFTx calculations\n", - " (in case of multiple calculations appending the same out file)\n", - "\n", - " Args:\n", - " text: output of read_file for out file\n", - " '''\n", - " start_lines = []\n", - " for i, line in enumerate(text):\n", - " if start_key in line:\n", - " start_lines.append(i)\n", - " if add_end:\n", - " start_lines.append(i)\n", - " return start_lines\n", - "\n", - "def read_outfile_slices(file_name: str) -> list[list[str]]:\n", - " '''\n", - " Read slice of out file into a list of str\n", - "\n", - " Parameters\n", - " ----------\n", - " filename: Path or str\n", - " name of file to read\n", - " out_slice_idx: int\n", - " index of slice to read from file\n", - "\n", - " Returns\n", - " -------\n", - " texts: list[list[str]]\n", - " list of out file slices (individual calls of JDFTx)\n", - " '''\n", - " _text = read_file(file_name)\n", - " start_lines = get_start_lines(_text, add_end=True)\n", - " texts = []\n", - " for i in range(len(start_lines)-1):\n", - " text = _text[start_lines[i]:start_lines[i+1]]\n", - " texts.append(text)\n", - " return texts\n", - "\n", - "\n", - "@dataclass\n", - "class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter):\n", - " '''\n", - " A class to read and process a JDFTx out file\n", - " '''\n", - "\n", - " @classmethod\n", - " def from_file(cls, file_path: str):\n", - " texts = read_outfile_slices(file_path)\n", - " instance = cls()\n", - " for text in texts:\n", - " instance.append(JDFTXOutfileSlice.from_out_slice(text))\n", - " return instance\n", - "\n", - " def __getattr__(self, name):\n", - " if len(self):\n", - " return getattr(self[-1], name)\n", - " else:\n", - " try:\n", - " return super().__getattr__(name)\n", - " except AttributeError:\n", - " if self:\n", - " return getattr(self[-1], name)\n", - " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n", - "\n", - " def __setattr__(self, name, value):\n", - " # Do we want this? I don't imagine this class object should be modified\n", - " if name in self.__annotations__:\n", - " super().__setattr__(name, value)\n", - " elif self:\n", - " setattr(self[-1], name, value)\n", - " else:\n", - " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n" + "jif = JDFTXInfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.in\")" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "ename": "ValueError", + "evalue": "The format for fluid-solvent for:\n{'name': 'H2O', 'concentration': 55.338, 'functional': 'ScalarEOS', 'epsBulk': 78.4, 'epsInf': 1.77, 'pMol': 0.92466, 'poleEl': [{'omega0': 15.0, 'gamma0': 7.0, 'A0': 1.0}], 'Pvap': 1.06736e-10, 'Res': 1.42, 'Rvdw': 2.61727, 'sigmaBulk': 4.62e-05, 'tauNuc': 343133.0}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[8], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mjif\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_text_list\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n", + "File \u001b[0;32m~/vs/atomate2/src/atomate2/jdftx/io/JDFTXInfile.py:130\u001b[0m, in \u001b[0;36mJDFTXInfile.get_text_list\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 124\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m tag_object\u001b[38;5;241m.\u001b[39mcan_repeat \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(self_as_dict[tag], \u001b[38;5;28mlist\u001b[39m):\n\u001b[1;32m 125\u001b[0m \u001b[38;5;66;03m# if a tag_object.can_repeat, it is assumed that self[tag] is a list\u001b[39;00m\n\u001b[1;32m 126\u001b[0m \u001b[38;5;66;03m# the 2nd condition ensures this\u001b[39;00m\n\u001b[1;32m 127\u001b[0m \u001b[38;5;66;03m# if it is not a list, then the tag will still be printed by the else\u001b[39;00m\n\u001b[1;32m 128\u001b[0m \u001b[38;5;66;03m# this could be relevant if someone manually sets the tag the can repeat's value to a non-list\u001b[39;00m\n\u001b[1;32m 129\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m entry \u001b[38;5;129;01min\u001b[39;00m self_as_dict[tag]:\n\u001b[0;32m--> 130\u001b[0m text\u001b[38;5;241m.\u001b[39mappend(\u001b[43mtag_object\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwrite\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtag\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mentry\u001b[49m\u001b[43m)\u001b[49m)\n\u001b[1;32m 131\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 132\u001b[0m text\u001b[38;5;241m.\u001b[39mappend(tag_object\u001b[38;5;241m.\u001b[39mwrite(tag, self_as_dict[tag]))\n", + "File \u001b[0;32m~/vs/atomate2/src/atomate2/jdftx/io/generic_tags.py:642\u001b[0m, in \u001b[0;36mMultiformatTag.write\u001b[0;34m(self, tag, value)\u001b[0m\n\u001b[1;32m 641\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mwrite\u001b[39m(\u001b[38;5;28mself\u001b[39m, tag: \u001b[38;5;28mstr\u001b[39m, value) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m \u001b[38;5;28mstr\u001b[39m:\n\u001b[0;32m--> 642\u001b[0m format_index, _ \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_determine_format_option\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtag\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mvalue\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 643\u001b[0m \u001b[38;5;66;03m# print(f'using index of {format_index}')\u001b[39;00m\n\u001b[1;32m 644\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mformat_options[format_index]\u001b[38;5;241m.\u001b[39m_write(tag, value)\n", + "File \u001b[0;32m~/vs/atomate2/src/atomate2/jdftx/io/generic_tags.py:637\u001b[0m, in \u001b[0;36mMultiformatTag._determine_format_option\u001b[0;34m(self, tag, value, try_auto_type_fix)\u001b[0m\n\u001b[1;32m 635\u001b[0m \u001b[38;5;28;01mpass\u001b[39;00m\n\u001b[1;32m 636\u001b[0m \u001b[38;5;66;03m# print(f'{tag} option {i} is not it')\u001b[39;00m\n\u001b[0;32m--> 637\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 638\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mThe format for \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mtag\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m for:\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;132;01m{\u001b[39;00mvalue\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;124mcould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 639\u001b[0m )\n", + "\u001b[0;31mValueError\u001b[0m: The format for fluid-solvent for:\n{'name': 'H2O', 'concentration': 55.338, 'functional': 'ScalarEOS', 'epsBulk': 78.4, 'epsInf': 1.77, 'pMol': 0.92466, 'poleEl': [{'omega0': 15.0, 'gamma0': 7.0, 'A0': 1.0}], 'Pvap': 1.06736e-10, 'Res': 1.42, 'Rvdw': 2.61727, 'sigmaBulk': 4.62e-05, 'tauNuc': 343133.0}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!" + ] + } + ], + "source": [ + "jif.get_text_list()" ] }, { diff --git a/tests/jdftx/io/example_files/problem1.out b/tests/jdftx/io/example_files/problem1.out new file mode 100644 index 0000000000..6a434e3713 --- /dev/null +++ b/tests/jdftx/io/example_files/problem1.out @@ -0,0 +1,494 @@ + +*************** JDFTx 1.7.0 (git hash 7a8a2210) *************** + +Start date and time: Tue Sep 10 15:38:35 2024 +Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx with command-line: -o output.out -i inputs.in +Running on hosts (process indices): login08 (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 128 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Ecomponents BoundCharge DOS +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump-name jdftx.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 0.000000 no +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion-species GBRV_v1.5/$ID_pbe_v1.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 0.000000000000000 5.158952320228000 5.158952320228000 \ + 5.158952320228000 0.000000000000000 5.158952320228000 \ + 5.158952320228000 5.158952320228000 0.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 0 5.15895 5.15895 ] +[ 5.15895 0 5.15895 ] +[ 5.15895 5.15895 0 ] +unit cell volume = 274.609 +G = +[ -0.608959 0.608959 0.608959 ] +[ 0.608959 -0.608959 0.608959 ] +[ 0.608959 0.608959 -0.608959 ] +Minimum fftbox size, Smin = [ 36 36 36 ] +Chosen fftbox size, S = [ 36 36 36 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 0 5.15895 5.15895 ] +[ 5.15895 0 5.15895 ] +[ 5.15895 5.15895 0 ] +unit cell volume = 274.609 +G = +[ -0.608959 0.608959 0.608959 ] +[ 0.608959 -0.608959 0.608959 ] +[ 0.608959 0.608959 -0.608959 ] +Minimum fftbox size, Smin = [ 32 32 32 ] +Chosen fftbox size, S = [ 32 32 32 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/si_pbe_v1.uspp': + Title: Si. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -4.599342. 4 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -0.397366 + |310> occupation: 2 eigenvalue: -0.149981 + lMax: 2 lLocal: 3 QijEcut: 5 + 6 projectors sampled on a log grid with 627 points: + l: 0 eig: -0.397364 rCut: 1.6 + l: 0 eig: 1.000000 rCut: 1.6 + l: 1 eig: -0.149982 rCut: 1.6 + l: 1 eig: 1.000000 rCut: 1.6 + l: 2 eig: -0.100000 rCut: 1.7 + l: 2 eig: 0.100000 rCut: 1.7 + Partial core density with radius 1.45 + Transforming core density to a uniform radial grid of dG=0.02 with 1823 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1823 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1823 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 2 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 8 nStates: 2 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 1211.000 , ideal nbasis = 1173.150 + +----- Initializing Supercell corresponding to k-point mesh ----- +Lattice vector linear combinations in supercell: +[ 1 0 0 ] +[ 0 1 0 ] +[ 0 0 1 ] +Supercell lattice vectors: +[ 0 5.15895 5.15895 ] +[ 5.15895 0 5.15895 ] +[ 5.15895 5.15895 0 ] + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.343107 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +Computing DFT-D3 correction: +# coordination-number Si 3.934 3.934 +# diagonal-C6 Si 150.98 150.98 +EvdW_6 = -0.004812 +EvdW_8 = -0.005928 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Si pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.05457 Tot: +0.00000 ] +LCAOMinimize: Iter: 0 F: -7.2060510211628657 |grad|_K: 1.886e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.09119 Tot: -0.00000 ] +LCAOMinimize: Iter: 1 F: -7.2063685916832334 |grad|_K: 5.834e-04 alpha: 1.124e+00 linmin: 3.817e-02 cgtest: -2.788e-01 t[s]: 6.44 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.10044 Tot: -0.00000 ] +LCAOMinimize: Iter: 2 F: -7.2063783123606422 |grad|_K: 4.380e-04 alpha: 4.429e-01 linmin: -3.831e-04 cgtest: 3.223e-01 t[s]: 7.76 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.11391 Tot: -0.00000 ] +LCAOMinimize: Iter: 3 F: -7.2063896542225114 |grad|_K: 3.934e-04 alpha: 7.264e-01 linmin: -1.849e-03 cgtest: -6.260e-02 t[s]: 9.08 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.13174 Tot: +0.00000 ] +LCAOMinimize: Iter: 4 F: -7.2063983436458487 |grad|_K: 2.576e-04 alpha: 6.875e-01 linmin: -1.255e-03 cgtest: -1.394e-02 t[s]: 10.38 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.14539 Tot: -0.00000 ] +LCAOMinimize: Iter: 5 F: -7.2064026255138733 |grad|_K: 2.928e-04 alpha: 7.926e-01 linmin: 2.751e-05 cgtest: -1.985e-03 t[s]: 11.67 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.377785e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.16979 Tot: -0.00000 ] +LCAOMinimize: Iter: 6 F: -7.2064145465652478 |grad|_K: 4.104e-04 alpha: -4.785e+00 linmin: -2.744e-01 cgtest: 8.230e-01 t[s]: 12.87 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.21360 Tot: -0.00000 ] +LCAOMinimize: Iter: 7 F: -7.2064582445430823 |grad|_K: 5.688e-04 alpha: -6.242e+00 linmin: -4.125e-01 cgtest: 5.302e-01 t[s]: 14.12 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.32915 Tot: -0.00000 ] +LCAOMinimize: Iter: 8 F: -7.2066004047815957 |grad|_K: 1.034e-03 alpha: -1.592e+00 linmin: -6.341e-01 cgtest: 7.738e-01 t[s]: 15.27 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.68434 Tot: -0.00000 ] +LCAOMinimize: Iter: 9 F: -7.2073500232162235 |grad|_K: 1.846e-03 alpha: -1.050e+00 linmin: -8.010e-01 cgtest: 8.417e-01 t[s]: 16.42 +LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.43536 Tot: -0.00000 ] +LCAOMinimize: Iter: 10 F: -7.2103485096127606 |grad|_K: 3.208e-03 alpha: -1.366e+00 linmin: -7.654e-01 cgtest: 1.041e+00 t[s]: 17.65 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.000000e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] +LCAOMinimize: Iter: 11 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 2.201e+00 linmin: 4.136e-01 cgtest: -9.295e-01 t[s]: 19.36 +LCAOMinimize: Bad step direction: g.d > 0. +LCAOMinimize: Undoing step. +LCAOMinimize: Step failed: resetting search direction. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] +LCAOMinimize: Iter: 12 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 0.000e+00 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.24853 Tot: -0.00000 ] +LCAOMinimize: Iter: 13 F: -7.2180555951093464 |grad|_K: 7.587e-04 alpha: 7.950e-01 linmin: -7.516e-03 cgtest: 2.479e-02 t[s]: 21.58 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.19886 Tot: -0.00000 ] +LCAOMinimize: Iter: 14 F: -7.2180998548815367 |grad|_K: 3.652e-04 alpha: 9.374e-01 linmin: 1.156e-02 cgtest: -1.118e-01 t[s]: 22.91 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.17324 Tot: -0.00000 ] +LCAOMinimize: Iter: 15 F: -7.2181096351240921 |grad|_K: 1.386e-04 alpha: 9.246e-01 linmin: 5.775e-03 cgtest: 8.217e-02 t[s]: 24.24 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16897 Tot: -0.00000 ] +LCAOMinimize: Iter: 16 F: -7.2181109823561300 |grad|_K: 3.571e-05 alpha: 8.698e-01 linmin: 7.178e-04 cgtest: -2.935e-03 t[s]: 25.54 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16861 Tot: +0.00000 ] +LCAOMinimize: Iter: 17 F: -7.2181110936109594 |grad|_K: 1.897e-05 alpha: 1.078e+00 linmin: -1.383e-04 cgtest: 1.314e-03 t[s]: 27.09 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: -0.00000 ] +LCAOMinimize: Iter: 18 F: -7.2181111110007334 |grad|_K: 7.173e-06 alpha: 5.964e-01 linmin: 2.592e-05 cgtest: -7.444e-04 t[s]: 28.44 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Linear-tetrahedron sampling for density of states: + G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 29.13 + + +Computing DFT-D3 correction: +# coordination-number Si 3.934 3.934 +# diagonal-C6 Si 150.98 150.98 +EvdW_6 = -0.004812 +EvdW_8 = -0.005928 + +-------- Electronic minimization ----------- + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: +0.00000 ] +ElecMinimize: Iter: 0 F: -7.218111111000731 |grad|_K: 1.596e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 2.67018 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -7.314930529295577 |grad|_K: 6.688e-04 alpha: 1.962e+00 linmin: 2.023e-04 t[s]: 34.27 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.90161 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.44 +ElecMinimize: Iter: 2 F: -7.331147917432828 |grad|_K: 3.300e-04 alpha: 1.855e+00 linmin: 1.947e-03 t[s]: 37.38 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.54288 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 1.08 +ElecMinimize: Iter: 3 F: -7.333840528387865 |grad|_K: 2.269e-04 alpha: 1.372e+00 linmin: -4.908e-04 t[s]: 40.44 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.45008 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.614 +ElecMinimize: Iter: 4 F: -7.334334462613685 |grad|_K: 1.187e-04 alpha: 4.912e-01 linmin: 1.945e-04 t[s]: 43.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.473606e+00. + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.29274 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.626 +ElecMinimize: Iter: 5 F: -7.334725950453189 |grad|_K: 7.518e-05 alpha: 1.434e+00 linmin: 4.243e-03 t[s]: 47.13 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.18116 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 6 F: -7.334891992565254 |grad|_K: 4.689e-05 alpha: 1.550e+00 linmin: 1.492e-03 t[s]: 49.99 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.11646 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.631 +ElecMinimize: Iter: 7 F: -7.334953056442439 |grad|_K: 3.191e-05 alpha: 1.460e+00 linmin: 4.656e-04 t[s]: 52.81 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.08269 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.562 +ElecMinimize: Iter: 8 F: -7.334974776451476 |grad|_K: 2.114e-05 alpha: 1.101e+00 linmin: 2.640e-05 t[s]: 55.73 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.04059 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.675 +ElecMinimize: Iter: 9 F: -7.334991374910615 |grad|_K: 1.637e-05 alpha: 1.911e+00 linmin: 7.299e-05 t[s]: 58.55 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.00078 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.672 +ElecMinimize: Iter: 10 F: -7.335002392399978 |grad|_K: 1.488e-05 alpha: 2.118e+00 linmin: -6.714e-05 t[s]: 61.53 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.97456 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.567 +ElecMinimize: Iter: 11 F: -7.335007851821042 |grad|_K: 1.114e-05 alpha: 1.260e+00 linmin: -1.102e-04 t[s]: 64.50 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.95317 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.498 +ElecMinimize: Iter: 12 F: -7.335011052651584 |grad|_K: 8.698e-06 alpha: 1.326e+00 linmin: 1.850e-04 t[s]: 67.43 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.92482 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.572 +ElecMinimize: Iter: 13 F: -7.335014280075201 |grad|_K: 6.494e-06 alpha: 2.201e+00 linmin: -1.274e-04 t[s]: 70.40 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.91250 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 14 F: -7.335015485779708 |grad|_K: 4.500e-06 alpha: 1.468e+00 linmin: 8.020e-07 t[s]: 73.34 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90641 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.5 +ElecMinimize: Iter: 15 F: -7.335015968271279 |grad|_K: 3.228e-06 alpha: 1.225e+00 linmin: 1.150e-05 t[s]: 76.25 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90001 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.605 +ElecMinimize: Iter: 16 F: -7.335016345232528 |grad|_K: 2.207e-06 alpha: 1.862e+00 linmin: 2.772e-05 t[s]: 79.06 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89542 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.589 +ElecMinimize: Iter: 17 F: -7.335016526873755 |grad|_K: 1.803e-06 alpha: 1.919e+00 linmin: -7.733e-06 t[s]: 81.86 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89179 Tot: +0.00000 ] + SubspaceRotationAdjust: set factor to 0.533 +ElecMinimize: Iter: 18 F: -7.335016626186356 |grad|_K: 1.500e-06 alpha: 1.571e+00 linmin: 6.628e-06 t[s]: 84.70 + FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.88872 Tot: -0.00000 ] + SubspaceRotationAdjust: set factor to 0.496 +ElecMinimize: Iter: 19 F: -7.335016688854340 |grad|_K: 1.199e-06 alpha: 1.434e+00 linmin: 9.772e-06 t[s]: 87.56 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 3.202e-08 + +Computing DFT-D3 correction: +# coordination-number Si 3.934 3.934 +# diagonal-C6 Si 150.98 150.98 +EvdW_6 = -0.004812 +EvdW_8 = -0.005928 + +# Ionic positions in lattice coordinates: +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 + +# Forces in Lattice coordinates: +force Si 0.000859464135717 0.000906836380059 0.000113864995595 1 +force Si 0.000830571877313 0.000889653496390 0.000137291291108 1 + +# Energy components: + Eewald = -8.3533209221888320 + EH = 0.8497405622654524 + Eloc = -2.5486010688198264 + Enl = 1.5155504684220684 + EvdW = -0.0107407148695581 + Exc = -4.4496334693684680 + Exc_core = 1.6535529268824802 + KE = 4.0084355288223428 +------------------------------------- + Etot = -7.3350166888543402 + +IonicMinimize: Iter: 0 F: -7.335016688854340 |grad|_K: 2.203e-06 t[s]: 90.85 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state Si +0.123 +0.124 +# magnetic-moments Si +0.719 -0.719 + + +Dumping 'jdftx.fillings' ... done +Dumping 'jdftx.wfns' ... done +Dumping 'jdftx.force' ... done +Dumping 'jdftx.n_up' ... done +Dumping 'jdftx.n_dn' ... done +Dumping 'jdftx.tau_up' ... done +Dumping 'jdftx.tau_dn' ... done +Dumping 'jdftx.d_tot' ... done +Dumping 'jdftx.eigenvals' ... done +Dumping 'jdftx.bandProjections' ... done +Dumping 'jdftx.eigStats' ... + eMin: -0.185024 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO: +0.255923 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + mu : +0.300000 + LUMO: +0.342779 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) + eMax: +0.378059 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) + HOMO-LUMO gap: +0.086855 + Optical gap : +0.086855 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) +Dumping 'jdftx.Ecomponents' ... done +Dumping 'jdftx.dosUp' ... done. +Dumping 'jdftx.dosDn' ... done. +End date and time: Tue Sep 10 15:40:07 2024 (Duration: 0-0:01:32.16) +Done! + +PROFILER: augmentDensityGrid 0.046817 +/- 0.003013 s, 77 calls, 3.604899 s total +PROFILER: augmentDensityGridGrad 0.076243 +/- 0.004921 s, 41 calls, 3.125951 s total +PROFILER: augmentDensitySpherical 0.016015 +/- 0.002035 s, 154 calls, 2.466383 s total +PROFILER: augmentDensitySphericalGrad 0.015932 +/- 0.001731 s, 86 calls, 1.370161 s total +PROFILER: augmentOverlap 0.164984 +/- 0.012642 s, 170 calls, 28.047304 s total +PROFILER: changeGrid 0.007767 +/- 0.004484 s, 328 calls, 2.547427 s total +PROFILER: ColumnBundle::randomize 0.000509 +/- 0.000009 s, 2 calls, 0.001019 s total +PROFILER: diagouterI 0.020217 +/- 0.002034 s, 160 calls, 3.234774 s total +PROFILER: EdensityAndVscloc 0.138048 +/- 0.011541 s, 78 calls, 10.767748 s total +PROFILER: EnlAndGrad 0.029847 +/- 0.002862 s, 88 calls, 2.626502 s total +PROFILER: ExCorrCommunication 0.000012 +/- 0.000021 s, 481 calls, 0.005727 s total +PROFILER: ExCorrFunctional 0.015656 +/- 0.001518 s, 82 calls, 1.283785 s total +PROFILER: ExCorrTotal 0.132803 +/- 0.063744 s, 82 calls, 10.889862 s total +PROFILER: Idag_DiagV_I 0.030484 +/- 0.032125 s, 84 calls, 2.560683 s total +PROFILER: inv(matrix) 0.000077 +/- 0.000013 s, 78 calls, 0.006044 s total +PROFILER: matrix::diagonalize 0.000138 +/- 0.000033 s, 230 calls, 0.031804 s total +PROFILER: matrix::set 0.000002 +/- 0.000001 s, 388 calls, 0.000946 s total +PROFILER: orthoMatrix(matrix) 0.000055 +/- 0.000020 s, 84 calls, 0.004620 s total +PROFILER: RadialFunctionR::transform 0.007665 +/- 0.000830 s, 49 calls, 0.375605 s total +PROFILER: reduceKmesh 0.000021 +/- 0.000000 s, 1 calls, 0.000021 s total +PROFILER: VanDerWaalsD3::energyAndGrad 0.323459 +/- 0.036199 s, 3 calls, 0.970378 s total +PROFILER: WavefunctionDrag 0.592985 +/- 0.000000 s, 1 calls, 0.592985 s total +PROFILER: Y*M 0.007572 +/- 0.003530 s, 649 calls, 4.914124 s total +PROFILER: Y1^Y2 0.007448 +/- 0.000837 s, 400 calls, 2.979198 s total + +MEMUSAGE: ColumnBundle 0.001949 GB +MEMUSAGE: complexScalarFieldTilde 0.004395 GB +MEMUSAGE: IndexArrays 0.000036 GB +MEMUSAGE: matrix 0.003362 GB +MEMUSAGE: misc 0.001588 GB +MEMUSAGE: ScalarField 0.034726 GB +MEMUSAGE: ScalarFieldTilde 0.003302 GB +MEMUSAGE: Total 0.038080 GB diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index d4327445fb..f9b91a0d71 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -9,36 +9,36 @@ ex_files_dir = Path(__file__).parents[0] / "example_files" -ex_infile1_fname = ex_files_dir / "CO.in" -jif = JDFTXInfile.from_file(ex_infile1_fname) -out = jif.get_list_representation(jif) -jif.get_text_list() +# ex_infile1_fname = ex_files_dir / "CO.in" +# jif = JDFTXInfile.from_file(ex_infile1_fname) +# out = jif.get_list_representation(jif) +# jif.get_text_list() -@pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) -def test_JDFTXInfile_self_consistency(infile_fname: PathLike): - jif = JDFTXInfile.from_file(infile_fname) - dict_jif = jif.as_dict() - jif2 = JDFTXInfile.from_dict(dict_jif) - # # Removing this requirement for now - # str_jif = str(jif) - # with open(ex_files_dir / "str_jif", "w") as f: - # f.write(str_jif) - # with open(ex_files_dir / "str_jif2", "w") as f: - # f.write(rf'{str_jif}') - # str_dict_jif = str(dict_jif) - # with open(ex_files_dir / "str_dict_jif", "w") as f: - # f.write(str_dict_jif) - # jif3 = JDFTXInfile.from_dict(dict(str(jif))) - jif3 = JDFTXInfile.from_str(str(jif)) - tmp_fname = ex_files_dir / "tmp.in" - jif.write_file(tmp_fname) - jif4 = JDFTXInfile.from_file(tmp_fname) - jifs = [jif, jif2, jif3, jif4] - for i in range(len(jifs)): - for j in range(i+1, len(jifs)): - assert is_identical_jif(jifs[i], jifs[j]) - return None +# @pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) +# def test_JDFTXInfile_self_consistency(infile_fname: PathLike): +# jif = JDFTXInfile.from_file(infile_fname) +# dict_jif = jif.as_dict() +# jif2 = JDFTXInfile.from_dict(dict_jif) +# # # Removing this requirement for now +# # str_jif = str(jif) +# # with open(ex_files_dir / "str_jif", "w") as f: +# # f.write(str_jif) +# # with open(ex_files_dir / "str_jif2", "w") as f: +# # f.write(rf'{str_jif}') +# # str_dict_jif = str(dict_jif) +# # with open(ex_files_dir / "str_dict_jif", "w") as f: +# # f.write(str_dict_jif) +# # jif3 = JDFTXInfile.from_dict(dict(str(jif))) +# jif3 = JDFTXInfile.from_str(str(jif)) +# tmp_fname = ex_files_dir / "tmp.in" +# jif.write_file(tmp_fname) +# jif4 = JDFTXInfile.from_file(tmp_fname) +# jifs = [jif, jif2, jif3, jif4] +# for i in range(len(jifs)): +# for j in range(i+1, len(jifs)): +# assert is_identical_jif(jifs[i], jifs[j]) +# return None def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): for key in jif1: @@ -67,6 +67,6 @@ def is_identical_jif_val(v1, v2): return False return True -test_JDFTXInfile_self_consistency(ex_infile1_fname) +# test_JDFTXInfile_self_consistency(ex_infile1_fname) diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_JDFTXInfile_tags.py index cc12e17a14..ebd40e9337 100644 --- a/tests/jdftx/io/test_JDFTXInfile_tags.py +++ b/tests/jdftx/io/test_JDFTXInfile_tags.py @@ -1,12 +1,17 @@ from atomate2.jdftx.io.JEiter import JEiter from pytest import approx -import pytest +# import pytest from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV from atomate2.jdftx.io.JDFTXInfile_master_format import * +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from pathlib import Path +import os +#infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" +#jif = JDFTXInfile.from_file(infile) +#jiflist = jif.get_text_list() +# tag_ex = "fluid-anion" -tag_ex = "fluid-anion" - -get_tag_object(tag_ex) +# get_tag_object(tag_ex) diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index a5c85da43b..496e004cba 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -6,6 +6,9 @@ from pymatgen.core.units import Ha_to_eV ex_files_dir = Path(__file__).parents[0] / "example_files" + +test_read = JDFTXOutfile.from_file(ex_files_dir / Path("problem1.out")) + example_sp_known = { "Nspin": 1, "spintype": None, From c6744f01990ba8642cbfad8c66922162a9d8a3bf Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 22:40:36 -0600 Subject: [PATCH 104/203] Nervous because this file isn't supposed to be edited --- .../jdftx/io/example_files/example_sp_copy.in | 140 ++++++++++++++++++ 1 file changed, 140 insertions(+) create mode 100644 tests/jdftx/io/example_files/example_sp_copy.in diff --git a/tests/jdftx/io/example_files/example_sp_copy.in b/tests/jdftx/io/example_files/example_sp_copy.in new file mode 100644 index 0000000000..1773f37fb9 --- /dev/null +++ b/tests/jdftx/io/example_files/example_sp_copy.in @@ -0,0 +1,140 @@ +latt-scale 1 1 1 +latt-move-scale 0.0 0.0 0.0 +coords-type Lattice +lattice \ + 10.457499819965 5.228749909982 0.000000000000 \ + 0.000000000000 9.056460504161 0.000000000000 \ + 0.000000000000 0.000000000000 44.023042120134 +ion Pt 0.166666666667 0.166666666667 0.353103309629 1 +ion Pt 0.166666666667 0.666666666667 0.353103309629 1 +ion Pt 0.666666666667 0.166666666667 0.353103309629 1 +ion Pt 0.666666666667 0.666666666667 0.353103309629 1 +ion Pt 0.333333333333 0.333333333333 0.451694615622 1 +ion Pt 0.333333333333 0.833333333333 0.451694615622 1 +ion Pt 0.833333333333 0.333333333333 0.451694615622 1 +ion Pt 0.833333333333 0.833333333333 0.451694615622 1 +ion Pt 0.000000000000 0.000000000000 0.548305384378 1 +ion Pt 0.000000000000 0.500000000000 0.548305384378 1 +ion Pt 0.500000000000 0.000000000000 0.548305384378 1 +ion Pt 0.500000000000 0.500000000000 0.548305384378 1 +ion Pt 0.166666666667 0.166666666667 0.646896690371 1 +ion Pt 0.166666666667 0.666666666667 0.646896690371 1 +ion Pt 0.666666666667 0.166666666667 0.646896690371 1 +ion Pt 0.666666666667 0.666666666667 0.646896690371 1 +core-overlap-check vector +ion-species SG15/$ID_ONCV_PBE-1.1.upf +ion-species SG15/$ID_ONCV_PBE-1.0.upf +ion-width 0.0 + +symmetries automatic +symmetry-threshold 0.0001 + +kpoint 0.000000000000 0.000000000000 0.000000000000 1.000000000000 +kpoint-folding 6 6 1 +kpoint-reduce-inversion no + +elec-ex-corr gga-PBE +exchange-regularization WignerSeitzTruncated +elec-cutoff 30.0 +elec-smearing MP1 0.00367493 +elec-n-bands 174 +spintype no-spin +converge-empty-states yes +basis kpoint-dependent + +coulomb-interaction Slab 001 +coulomb-truncation-embed 0.5 0.5 0.5 +coulomb-truncation-ion-margin 5.0 + +wavefunction lcao + +lcao-params -1 1e-06 0.00367493 +elec-eigen-algo Davidson +ionic-minimize \ + alphaTincreaseFactor 3.0 \ + alphaTmin 1e-10 \ + alphaTreduceFactor 0.1 \ + alphaTstart 1.0 \ + dirUpdateScheme L-BFGS \ + energyDiffThreshold 1e-06 \ + fdTest no \ + history 15 \ + knormThreshold 0.0001 \ + linminMethod DirUpdateRecommended \ + nAlphaAdjustMax 3.0 \ + nEnergyDiff 2 \ + nIterations 0 \ + updateTestStepSize yes \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 +lattice-minimize \ + alphaTincreaseFactor 3.0 \ + alphaTmin 1e-10 \ + alphaTreduceFactor 0.1 \ + alphaTstart 1.0 \ + dirUpdateScheme L-BFGS \ + energyDiffThreshold 1e-06 \ + fdTest no \ + history 15 \ + knormThreshold 0.0 \ + linminMethod DirUpdateRecommended \ + nAlphaAdjustMax 3.0 \ + nEnergyDiff 2 \ + nIterations 0 \ + updateTestStepSize yes \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 +electronic-minimize \ + alphaTincreaseFactor 3.0 \ + alphaTmin 1e-10 \ + alphaTreduceFactor 0.1 \ + alphaTstart 1.0 \ + dirUpdateScheme FletcherReeves \ + energyDiffThreshold 1e-07 \ + fdTest no \ + history 15 \ + knormThreshold 0.0 \ + linminMethod DirUpdateRecommended \ + nAlphaAdjustMax 3.0 \ + nEnergyDiff 2 \ + nIterations 200 \ + updateTestStepSize yes \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 +fluid-minimize \ + alphaTincreaseFactor 3.0 \ + alphaTmin 1e-10 \ + alphaTreduceFactor 0.1 \ + alphaTstart 1.0 \ + dirUpdateScheme PolakRibiere \ + energyDiffThreshold 0.0 \ + fdTest no \ + history 15 \ + knormThreshold 0.0 \ + linminMethod DirUpdateRecommended \ + nAlphaAdjustMax 3.0 \ + nEnergyDiff 2 \ + nIterations 100 \ + updateTestStepSize yes \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 +davidson-band-ratio 1.1 +subspace-rotation-factor 1.0 yes + +fluid None +fluid-solvent H2O 55.338 ScalarEOS epsBulk 78.4 epsInf 1.77 pMol 0.92466 poleEl 15.0 7.0 1.0 Pvap 1.06736e-10 Res 1.42 Rvdw 2.61727 sigmaBulk 4.62e-05 tauNuc 343133.0 +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1e-05 +pcm-variant GLSSA13 + +dump-name jdft.$VAR +density-of-states \ + Total \ + OrthoOrbital Pt 1 s OrthoOrbital Pt 1 p OrthoOrbital Pt 1 d OrthoOrbital Pt 2 s OrthoOrbital Pt 2 p OrthoOrbital Pt 2 d OrthoOrbital Pt 3 s OrthoOrbital Pt 3 p OrthoOrbital Pt 3 d OrthoOrbital Pt 4 s OrthoOrbital Pt 4 p OrthoOrbital Pt 4 d OrthoOrbital Pt 5 s OrthoOrbital Pt 5 p OrthoOrbital Pt 5 d OrthoOrbital Pt 6 s OrthoOrbital Pt 6 p OrthoOrbital Pt 6 d OrthoOrbital Pt 7 s OrthoOrbital Pt 7 p OrthoOrbital Pt 7 d OrthoOrbital Pt 8 s OrthoOrbital Pt 8 p OrthoOrbital Pt 8 d OrthoOrbital Pt 9 s OrthoOrbital Pt 9 p OrthoOrbital Pt 9 d OrthoOrbital Pt 10 s OrthoOrbital Pt 10 p OrthoOrbital Pt 10 d OrthoOrbital Pt 11 s OrthoOrbital Pt 11 p OrthoOrbital Pt 11 d OrthoOrbital Pt 12 s OrthoOrbital Pt 12 p OrthoOrbital Pt 12 d OrthoOrbital Pt 13 s OrthoOrbital Pt 13 p OrthoOrbital Pt 13 d OrthoOrbital Pt 14 s OrthoOrbital Pt 14 p OrthoOrbital Pt 14 d OrthoOrbital Pt 15 s OrthoOrbital Pt 15 p OrthoOrbital Pt 15 d OrthoOrbital Pt 16 s OrthoOrbital Pt 16 p OrthoOrbital Pt 16 d \ + Etol 1e-06 \ + Esigma 0.001 \ + Complete +forces-output-coords Positions +dump End BandEigs BandProjections DOS EigStats ElecDensity Gvectors IonicPositions KEdensity Kpoints Lattice RhoAtom Symmetries +dump Ionic Ecomponents EigStats State + From 22b21be499636ecd1759b034f64b7eaac98f281f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 22:42:06 -0600 Subject: [PATCH 105/203] HUGE strides wrt fixing the infile parser (multiformattag was calling _write instead of write after getting the right format option which was making everything write as a dictionary, and small stuff here and there --- .../jdftx/io/JDFTXInfile_master_format.py | 1 + src/atomate2/jdftx/io/generic_tags.py | 28 +++++++++-- tests/jdftx/io/test_JDFTXInfile.py | 50 +++++++++---------- tests/jdftx/io/test_JDFTXInfile_tags.py | 12 +++-- 4 files changed, 57 insertions(+), 34 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index 8efecd13d9..cedd9feb45 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -98,6 +98,7 @@ 'pMol': FloatTag(), 'poleEl': TagContainer( can_repeat = True, + write_tagname=True, subtags = { "omega0": FloatTag(write_tagname=False, optional=False), "gamma0": FloatTag(write_tagname=False, optional=False), diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index 18e10dbca8..3f28faa5f5 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -10,13 +10,27 @@ __author__ = "Jacob Clary" +# def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: +# """Flattens list of lists into a single list, then stops""" +# if not isinstance(list_of_lists, list): +# raise ValueError(f"{tag}: You must provide a list to flatten_list()!") +# while any([isinstance(x, list) for x in list_of_lists]): +# list_of_lists = sum(list_of_lists, []) +# return list_of_lists + def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: + # Ben: I don't know what "then stops" means but I think this is how this + # function should work. """Flattens list of lists into a single list, then stops""" if not isinstance(list_of_lists, list): raise ValueError(f"{tag}: You must provide a list to flatten_list()!") - while any([isinstance(x, list) for x in list_of_lists]): - list_of_lists = sum(list_of_lists, []) - return list_of_lists + flist = [] + for v in list_of_lists: + if isinstance(v, list): + flist.extend(flatten_list(tag, v)) + else: + flist.append(v) + return flist class ClassPrintFormatter: @@ -641,7 +655,13 @@ def _determine_format_option(self, tag, value, try_auto_type_fix: bool = False): def write(self, tag: str, value) -> str: format_index, _ = self._determine_format_option(tag, value) # print(f'using index of {format_index}') - return self.format_options[format_index]._write(tag, value) + # Ben: Changing _write to write, using _write seem to shoot you straight + # to the floor level definition, and completely messes up all the calls + # to subtags for how they're supposed to be printed and just prints + # a dictionary instead. + # Ben: Update: this fixes it. + return self.format_options[format_index].write(tag, value) + # return self.format_options[format_index]._write(tag, value) @dataclass diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index f9b91a0d71..43c2b907ef 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -9,36 +9,36 @@ ex_files_dir = Path(__file__).parents[0] / "example_files" -# ex_infile1_fname = ex_files_dir / "CO.in" +ex_infile1_fname = ex_files_dir / "CO.in" # jif = JDFTXInfile.from_file(ex_infile1_fname) # out = jif.get_list_representation(jif) # jif.get_text_list() -# @pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) -# def test_JDFTXInfile_self_consistency(infile_fname: PathLike): -# jif = JDFTXInfile.from_file(infile_fname) -# dict_jif = jif.as_dict() -# jif2 = JDFTXInfile.from_dict(dict_jif) -# # # Removing this requirement for now -# # str_jif = str(jif) -# # with open(ex_files_dir / "str_jif", "w") as f: -# # f.write(str_jif) -# # with open(ex_files_dir / "str_jif2", "w") as f: -# # f.write(rf'{str_jif}') -# # str_dict_jif = str(dict_jif) -# # with open(ex_files_dir / "str_dict_jif", "w") as f: -# # f.write(str_dict_jif) -# # jif3 = JDFTXInfile.from_dict(dict(str(jif))) -# jif3 = JDFTXInfile.from_str(str(jif)) -# tmp_fname = ex_files_dir / "tmp.in" -# jif.write_file(tmp_fname) -# jif4 = JDFTXInfile.from_file(tmp_fname) -# jifs = [jif, jif2, jif3, jif4] -# for i in range(len(jifs)): -# for j in range(i+1, len(jifs)): -# assert is_identical_jif(jifs[i], jifs[j]) -# return None +@pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) +def test_JDFTXInfile_self_consistency(infile_fname: PathLike): + jif = JDFTXInfile.from_file(infile_fname) + dict_jif = jif.as_dict() + jif2 = JDFTXInfile.from_dict(dict_jif) + # # Removing this requirement for now + # str_jif = str(jif) + # with open(ex_files_dir / "str_jif", "w") as f: + # f.write(str_jif) + # with open(ex_files_dir / "str_jif2", "w") as f: + # f.write(rf'{str_jif}') + # str_dict_jif = str(dict_jif) + # with open(ex_files_dir / "str_dict_jif", "w") as f: + # f.write(str_dict_jif) + # jif3 = JDFTXInfile.from_dict(dict(str(jif))) + jif3 = JDFTXInfile.from_str(str(jif)) + tmp_fname = ex_files_dir / "tmp.in" + jif.write_file(tmp_fname) + jif4 = JDFTXInfile.from_file(tmp_fname) + jifs = [jif, jif2, jif3, jif4] + for i in range(len(jifs)): + for j in range(i+1, len(jifs)): + assert is_identical_jif(jifs[i], jifs[j]) + return None def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): for key in jif1: diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_JDFTXInfile_tags.py index ebd40e9337..2ed1bad8a0 100644 --- a/tests/jdftx/io/test_JDFTXInfile_tags.py +++ b/tests/jdftx/io/test_JDFTXInfile_tags.py @@ -8,10 +8,12 @@ from pathlib import Path import os -#infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" -#jif = JDFTXInfile.from_file(infile) -#jiflist = jif.get_text_list() -# tag_ex = "fluid-anion" +infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" +testwrite = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp_copy.in" +jif = JDFTXInfile.from_file(infile) +jif.write_file(testwrite) +jiflist = jif.get_text_list() +tag_ex = "fluid-anion" -# get_tag_object(tag_ex) +get_tag_object(tag_ex) From 951a213ce187e0a8eff26eb457b7b2510b59fef0 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Tue, 10 Sep 2024 23:28:08 -0600 Subject: [PATCH 106/203] passing self-consistency test-check now! --- tests/jdftx/io/test_JDFTXInfile.py | 14 +------------- 1 file changed, 1 insertion(+), 13 deletions(-) diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index 43c2b907ef..a66f405a3d 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -1,10 +1,8 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile from pytest import approx import pytest from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV import os ex_files_dir = Path(__file__).parents[0] / "example_files" @@ -20,16 +18,6 @@ def test_JDFTXInfile_self_consistency(infile_fname: PathLike): jif = JDFTXInfile.from_file(infile_fname) dict_jif = jif.as_dict() jif2 = JDFTXInfile.from_dict(dict_jif) - # # Removing this requirement for now - # str_jif = str(jif) - # with open(ex_files_dir / "str_jif", "w") as f: - # f.write(str_jif) - # with open(ex_files_dir / "str_jif2", "w") as f: - # f.write(rf'{str_jif}') - # str_dict_jif = str(dict_jif) - # with open(ex_files_dir / "str_dict_jif", "w") as f: - # f.write(str_dict_jif) - # jif3 = JDFTXInfile.from_dict(dict(str(jif))) jif3 = JDFTXInfile.from_str(str(jif)) tmp_fname = ex_files_dir / "tmp.in" jif.write_file(tmp_fname) @@ -38,7 +26,7 @@ def test_JDFTXInfile_self_consistency(infile_fname: PathLike): for i in range(len(jifs)): for j in range(i+1, len(jifs)): assert is_identical_jif(jifs[i], jifs[j]) - return None + os.remove(tmp_fname) def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): for key in jif1: From 02191ae6c4fd4f90f403ef6a2c74d5b45a1d0fb6 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Wed, 11 Sep 2024 12:46:37 -0600 Subject: [PATCH 107/203] pre-commit changes + jobs/sets changes (deleted jobs.py bc went to custodian) --- src/atomate2/jdftx/Flow_test.ipynb | 98 + src/atomate2/jdftx/files.py | 22 +- src/atomate2/jdftx/io/JDFTXInfile.py | 3 +- .../jdftx/io/JDFTXInfile_master_format.py | 2047 ++++++++++------- src/atomate2/jdftx/io/JDFTXOutfile.py | 48 +- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 668 +++--- src/atomate2/jdftx/io/JEiter.py | 109 +- src/atomate2/jdftx/io/JEiters.py | 56 +- src/atomate2/jdftx/io/JMinSettings.py | 270 ++- src/atomate2/jdftx/io/JOutStructure.py | 453 ++-- src/atomate2/jdftx/io/JOutStructures.py | 94 +- src/atomate2/jdftx/io/example-read-out.py | 5 +- src/atomate2/jdftx/io/generic_tags.py | 30 +- src/atomate2/jdftx/io/generic_tags_new.py | 17 +- src/atomate2/jdftx/io/latticeminimize.out | 304 +-- .../jdftx/jobs/Unittest_BaseJdftxMaker.py | 82 +- src/atomate2/jdftx/jobs/__init__.py | 1 + src/atomate2/jdftx/jobs/base.py | 48 +- src/atomate2/jdftx/jobs/core.py | 19 +- src/atomate2/jdftx/jobs/jobs.py | 87 - .../jdftx/jobs/sample-move-later/Dockerfile | 2 +- .../jobs/sample-move-later/input-tutorial.in | 2 +- .../jdftx/jobs/sample-move-later/jdftx.out | 322 +++ .../jdftx/jobs/sample-move-later/test_run.py | 11 +- .../jobs/sample-move-later/water.Ecomponents | 9 + .../jdftx/jobs/sample-move-later/water.n | Bin 0 -> 884736 bytes src/atomate2/jdftx/run.py | 23 +- src/atomate2/jdftx/schemas/calculation.py | 88 +- src/atomate2/jdftx/schemas/core/jdftx/task.py | 3 +- src/atomate2/jdftx/schemas/task.py | 38 +- src/atomate2/jdftx/sets/__init__.py | 1 + src/atomate2/jdftx/sets/base.py | 12 +- src/atomate2/jdftx/sets/core.py | 11 +- src/inputs.in | 53 +- src/jdftx.out | 4 +- tests/jdftx/conftest.py | 7 - tests/jdftx/io/__init__.py | 2 +- tests/jdftx/io/deleteme.ipynb | 868 ++++--- tests/jdftx/io/example_files/CO.in | 4 +- tests/jdftx/io/example_files/GC_ion.out | 20 +- .../io/example_files/ex_out_slice_ionmin | 20 +- .../io/example_files/ex_out_slice_latmin | 48 +- .../ex_text_slice_forJAtoms_latmin | 3 +- .../ex_text_slice_forJAtoms_latmin2 | 3 +- .../jdftx/io/example_files/example_ionmin.out | 20 +- .../jdftx/io/example_files/example_latmin.out | 304 +-- tests/jdftx/io/example_files/example_sp.out | 40 +- tests/jdftx/io/example_files/input-simple1.in | 1 - tests/jdftx/io/example_files/jdftx.out | 40 +- .../io/example_files/latticeminimize.out | 304 +-- .../latticeminimize_different.out | 30 +- tests/jdftx/io/example_files/str_dict_jif | 2 +- tests/jdftx/io/example_files/str_jif | 85 +- tests/jdftx/io/example_files/str_jif2 | 85 +- tests/jdftx/io/example_files/tmp.in | 85 +- tests/jdftx/io/test_JDFTXInfile.py | 45 +- tests/jdftx/io/test_JDFTXInfile_tags.py | 7 - tests/jdftx/io/test_JDFTXOutfile.py | 150 +- tests/jdftx/io/test_JDFTXOutfileSlice.py | 31 +- tests/jdftx/io/test_JEiters.py | 105 +- tests/jdftx/io/test_JOutStructure.py | 134 +- tests/jdftx/io/test_JOutStructures.py | 73 +- tests/jdftx/sets/test_core.py | 13 +- 63 files changed, 4211 insertions(+), 3358 deletions(-) create mode 100644 src/atomate2/jdftx/Flow_test.ipynb create mode 100644 src/atomate2/jdftx/jobs/__init__.py delete mode 100644 src/atomate2/jdftx/jobs/jobs.py create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/jdftx.out create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents create mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.n diff --git a/src/atomate2/jdftx/Flow_test.ipynb b/src/atomate2/jdftx/Flow_test.ipynb new file mode 100644 index 0000000000..2c9bb3d740 --- /dev/null +++ b/src/atomate2/jdftx/Flow_test.ipynb @@ -0,0 +1,98 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "from __future__ import annotations\n", + "\n", + "from copy import deepcopy\n", + "from dataclasses import dataclass, field\n", + "from atomate2.jdftx.jobs.core import BEASTRelaxMaker\n", + "from atomate2.jdftx.jobs.base import BaseJdftxMaker\n", + "from jobflow import Maker, Job" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "@dataclass\n", + "class StartMaker(Maker):\n", + " relax_maker1: Maker = field(default_factory=BEASTRelaxMaker)\n", + "\n", + " def make(self, structure):\n", + " return self.relax_maker1.make(structure)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "relax1 = StartMaker()" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "from pymatgen.core import Structure\n", + "lattice = [[3.8401979337, 0.00, 0.00],\n", + " [0.00, 3.8401979337, 0.00],\n", + " [0.00, 0.00, 3.8401979337]]\n", + "species = [\"Sr\", \"Ti\", \"O\", \"O\", \"O\"]\n", + "coords = [[0.00, 0.00, 0.00],\n", + " [0.50, 0.50, 0.50],\n", + " [0.50, 0.50, 0.00],\n", + " [0.50, 0.00, 0.50],\n", + " [0.00, 0.50, 0.50]]\n", + "structure = Structure(lattice, species, coords)" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "relax = relax1.make(structure)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "jobflow_py310", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.11" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index 4e608f41fa..30928c0532 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -1,9 +1,7 @@ -from pathlib import Path import logging -from typing import TYPE_CHECKING, Callable -#if TYPE_CHECKING: -from collections.abc import Sequence +# if TYPE_CHECKING: +from pathlib import Path from pymatgen.core import Structure @@ -11,16 +9,17 @@ logger = logging.getLogger(__name__) + def write_jdftx_input_set( - structure: Structure, - input_set_generator: JdftxInputGenerator, - directory: str | Path = ".", - **kwargs, - ) -> None: + structure: Structure, + input_set_generator: JdftxInputGenerator, + directory: str | Path = ".", + **kwargs, +) -> None: """ Write JDFTx input set. - Parameters + Parameters ---------- structure : .Structure A structure. @@ -31,8 +30,7 @@ def write_jdftx_input_set( **kwargs Keyword arguments to pass to :obj:`.JdftxInputSet.write_input`. """ - cis = input_set_generator.get_input_set(structure) logger.info("Writing JDFTx input set.") - cis.write_input(directory, **kwargs) \ No newline at end of file + cis.write_input(directory, **kwargs) diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 3e54a60d53..d9bf915c38 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -325,8 +325,7 @@ def _needs_conversion(conversion, value): [isinstance(x, dict) for x in value] ): # value is like {'subtag': 'subtag_value'} return flag - else: - return not flag + return not flag @classmethod def get_list_representation(cls, JDFTXInfile): diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index d42b349bb0..32c1d7d110 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -1,675 +1,1077 @@ from copy import deepcopy -from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag +from .generic_tags import ( + BoolTag, + FloatTag, + IntTag, + MultiformatTag, + StrTag, + TagContainer, +) - -#simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags +# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags JDFTXMinimize_subtagdict = { - 'alphaTincreaseFactor': FloatTag(), - 'alphaTmin': FloatTag(), - 'alphaTreduceFactor': FloatTag(), - 'alphaTstart': FloatTag(), - 'dirUpdateScheme': StrTag(options = ['FletcherReeves', 'HestenesStiefellL-BFGS', 'PolakRibiere', 'SteepestDescent']), - 'energyDiffThreshold': FloatTag(), - 'fdTest': BoolTag(), - 'history': IntTag(), - 'knormThreshold': FloatTag(), - 'linminMethod': StrTag(options = ['CubicWolfe', 'DirUpdateRecommended', 'Quad', 'Relax']), - 'nAlphaAdjustMax': FloatTag(), - 'nEnergyDiff': IntTag(), - 'nIterations': IntTag(), - 'updateTestStepSize': BoolTag(), - 'wolfeEnergy': FloatTag(), - 'wolfeGradient': FloatTag(), - } + "alphaTincreaseFactor": FloatTag(), + "alphaTmin": FloatTag(), + "alphaTreduceFactor": FloatTag(), + "alphaTstart": FloatTag(), + "dirUpdateScheme": StrTag( + options=[ + "FletcherReeves", + "HestenesStiefellL-BFGS", + "PolakRibiere", + "SteepestDescent", + ] + ), + "energyDiffThreshold": FloatTag(), + "fdTest": BoolTag(), + "history": IntTag(), + "knormThreshold": FloatTag(), + "linminMethod": StrTag( + options=["CubicWolfe", "DirUpdateRecommended", "Quad", "Relax"] + ), + "nAlphaAdjustMax": FloatTag(), + "nEnergyDiff": IntTag(), + "nIterations": IntTag(), + "updateTestStepSize": BoolTag(), + "wolfeEnergy": FloatTag(), + "wolfeGradient": FloatTag(), +} JDFTXFluid_subtagdict = { - 'epsBulk': FloatTag(), - 'epsInf': FloatTag(), - 'epsLJ': FloatTag(), - 'Nnorm': FloatTag(), - 'pMol': FloatTag(), - 'poleEl': FloatTag(can_repeat = True), - 'Pvap': FloatTag(), - 'quad_nAlpha': FloatTag(), - 'quad_nBeta': FloatTag(), - 'quad_nGamma': FloatTag(), - 'representation': TagContainer(subtags = {'MuEps': FloatTag(), 'Pomega': FloatTag(), 'PsiAlpha': FloatTag()}), - 'Res': FloatTag(), - 'Rvdw': FloatTag(), - 's2quadType': StrTag(options = ['10design60', '11design70', '12design84', '13design94', - '14design108', '15design120', '16design144', '17design156', - '18design180', '19design204', '20design216', '21design240', - '7design24', '8design36', '9design48', 'Euler', - 'Icosahedron', 'Octahedron', 'Tetrahedron']), - 'sigmaBulk': FloatTag(), - 'tauNuc': FloatTag(), - 'translation': StrTag(options = ['ConstantSpline', 'Fourier', 'LinearSpline']), - } + "epsBulk": FloatTag(), + "epsInf": FloatTag(), + "epsLJ": FloatTag(), + "Nnorm": FloatTag(), + "pMol": FloatTag(), + "poleEl": FloatTag(can_repeat=True), + "Pvap": FloatTag(), + "quad_nAlpha": FloatTag(), + "quad_nBeta": FloatTag(), + "quad_nGamma": FloatTag(), + "representation": TagContainer( + subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), "PsiAlpha": FloatTag()} + ), + "Res": FloatTag(), + "Rvdw": FloatTag(), + "s2quadType": StrTag( + options=[ + "10design60", + "11design70", + "12design84", + "13design94", + "14design108", + "15design120", + "16design144", + "17design156", + "18design180", + "19design204", + "20design216", + "21design240", + "7design24", + "8design36", + "9design48", + "Euler", + "Icosahedron", + "Octahedron", + "Tetrahedron", + ] + ), + "sigmaBulk": FloatTag(), + "tauNuc": FloatTag(), + "translation": StrTag(options=["ConstantSpline", "Fourier", "LinearSpline"]), +} MASTER_TAG_LIST = { - 'extrafiles': { - 'include': StrTag(can_repeat = True), + "extrafiles": { + "include": StrTag(can_repeat=True), }, - 'structure': { - 'latt-scale': TagContainer(allow_list_representation = True, - subtags = { - 's0': IntTag(write_tagname = False, optional = False), - 's1': IntTag(write_tagname = False, optional = False), - 's2': IntTag(write_tagname = False, optional = False), - }), - 'latt-move-scale': TagContainer(allow_list_representation = True, - subtags = { - 's0': FloatTag(write_tagname = False, optional = False), - 's1': FloatTag(write_tagname = False, optional = False), - 's2': FloatTag(write_tagname = False, optional = False), - }), - 'coords-type': StrTag(options = ['Cartesian', 'Lattice']), - #TODO: change lattice tag into MultiformatTag for different symmetry options - 'lattice': TagContainer(linebreak_Nth_entry = 3, optional = False, allow_list_representation = True, - subtags = { - 'R00': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R01': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R02': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R10': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R11': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R12': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R20': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R21': FloatTag(write_tagname = False, optional = False, prec = 12), - 'R22': FloatTag(write_tagname = False, optional = False, prec = 12), - }), - 'ion': TagContainer(can_repeat = True, optional = False, allow_list_representation = True, - subtags = { - 'species-id': StrTag(write_tagname = False, optional = False), - 'x0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'x1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'x2': FloatTag(write_tagname = False, optional = False, prec = 12), - 'v': TagContainer(allow_list_representation = True, - subtags = { - 'vx0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'vx1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'vx2': FloatTag(write_tagname = False, optional = False, prec = 12), - }), - 'moveScale': IntTag(write_tagname = False, optional = False), - }), - 'perturb-ion': TagContainer( - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atom': IntTag(write_tagname = False, optional = False), - 'dx0': FloatTag(write_tagname = False, optional = False), - 'dx1': FloatTag(write_tagname = False, optional = False), - 'dx2': FloatTag(write_tagname = False, optional = False), - }), - 'core-overlap-check': StrTag(options = ['additive', 'vector', 'none']), - 'ion-species': StrTag(can_repeat = True, optional = False), - 'cache-projectors': BoolTag(), - 'ion-width': MultiformatTag( - format_options = [ - StrTag(options = ['Ecut', 'fftbox']), - FloatTag(), - ]), + "structure": { + "latt-scale": TagContainer( + allow_list_representation=True, + subtags={ + "s0": IntTag(write_tagname=False, optional=False), + "s1": IntTag(write_tagname=False, optional=False), + "s2": IntTag(write_tagname=False, optional=False), + }, + ), + "latt-move-scale": TagContainer( + allow_list_representation=True, + subtags={ + "s0": FloatTag(write_tagname=False, optional=False), + "s1": FloatTag(write_tagname=False, optional=False), + "s2": FloatTag(write_tagname=False, optional=False), + }, + ), + "coords-type": StrTag(options=["Cartesian", "Lattice"]), + # TODO: change lattice tag into MultiformatTag for different symmetry options + "lattice": TagContainer( + linebreak_Nth_entry=3, + optional=False, + allow_list_representation=True, + subtags={ + "R00": FloatTag(write_tagname=False, optional=False, prec=12), + "R01": FloatTag(write_tagname=False, optional=False, prec=12), + "R02": FloatTag(write_tagname=False, optional=False, prec=12), + "R10": FloatTag(write_tagname=False, optional=False, prec=12), + "R11": FloatTag(write_tagname=False, optional=False, prec=12), + "R12": FloatTag(write_tagname=False, optional=False, prec=12), + "R20": FloatTag(write_tagname=False, optional=False, prec=12), + "R21": FloatTag(write_tagname=False, optional=False, prec=12), + "R22": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), + "ion": TagContainer( + can_repeat=True, + optional=False, + allow_list_representation=True, + subtags={ + "species-id": StrTag(write_tagname=False, optional=False), + "x0": FloatTag(write_tagname=False, optional=False, prec=12), + "x1": FloatTag(write_tagname=False, optional=False, prec=12), + "x2": FloatTag(write_tagname=False, optional=False, prec=12), + "v": TagContainer( + allow_list_representation=True, + subtags={ + "vx0": FloatTag(write_tagname=False, optional=False, prec=12), + "vx1": FloatTag(write_tagname=False, optional=False, prec=12), + "vx2": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), + "moveScale": IntTag(write_tagname=False, optional=False), + }, + ), + "perturb-ion": TagContainer( + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atom": IntTag(write_tagname=False, optional=False), + "dx0": FloatTag(write_tagname=False, optional=False), + "dx1": FloatTag(write_tagname=False, optional=False), + "dx2": FloatTag(write_tagname=False, optional=False), + } + ), + "core-overlap-check": StrTag(options=["additive", "vector", "none"]), + "ion-species": StrTag(can_repeat=True, optional=False), + "cache-projectors": BoolTag(), + "ion-width": MultiformatTag( + format_options=[ + StrTag(options=["Ecut", "fftbox"]), + FloatTag(), + ] + ), }, - 'symmetries': { - 'symmetries': StrTag(options = ['automatic', 'manual', 'none']), - 'symmetry-threshold': FloatTag(), - 'symmetry-matrix': TagContainer(linebreak_Nth_entry = 3, can_repeat = True, allow_list_representation = True, - subtags = { - 's00': IntTag(write_tagname = False, optional = False), - 's01': IntTag(write_tagname = False, optional = False), - 's02': IntTag(write_tagname = False, optional = False), - 's10': IntTag(write_tagname = False, optional = False), - 's11': IntTag(write_tagname = False, optional = False), - 's12': IntTag(write_tagname = False, optional = False), - 's20': IntTag(write_tagname = False, optional = False), - 's21': IntTag(write_tagname = False, optional = False), - 's22': IntTag(write_tagname = False, optional = False), - 'a0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'a1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'a2': FloatTag(write_tagname = False, optional = False, prec = 12), - }), + "symmetries": { + "symmetries": StrTag(options=["automatic", "manual", "none"]), + "symmetry-threshold": FloatTag(), + "symmetry-matrix": TagContainer( + linebreak_Nth_entry=3, + can_repeat=True, + allow_list_representation=True, + subtags={ + "s00": IntTag(write_tagname=False, optional=False), + "s01": IntTag(write_tagname=False, optional=False), + "s02": IntTag(write_tagname=False, optional=False), + "s10": IntTag(write_tagname=False, optional=False), + "s11": IntTag(write_tagname=False, optional=False), + "s12": IntTag(write_tagname=False, optional=False), + "s20": IntTag(write_tagname=False, optional=False), + "s21": IntTag(write_tagname=False, optional=False), + "s22": IntTag(write_tagname=False, optional=False), + "a0": FloatTag(write_tagname=False, optional=False, prec=12), + "a1": FloatTag(write_tagname=False, optional=False, prec=12), + "a2": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), }, - 'k-mesh': { - 'kpoint': TagContainer(can_repeat = True, allow_list_representation = True, - subtags = { - 'k0': FloatTag(write_tagname = False, optional = False, prec = 12), - 'k1': FloatTag(write_tagname = False, optional = False, prec = 12), - 'k2': FloatTag(write_tagname = False, optional = False, prec = 12), - 'weight': FloatTag(write_tagname = False, optional = False, prec = 12), - }), - 'kpoint-folding': TagContainer(allow_list_representation = True, - subtags = { - 'n0': IntTag(write_tagname = False, optional = False), - 'n1': IntTag(write_tagname = False, optional = False), - 'n2': IntTag(write_tagname = False, optional = False), - }), - 'kpoint-reduce-inversion': BoolTag(), + "k-mesh": { + "kpoint": TagContainer( + can_repeat=True, + allow_list_representation=True, + subtags={ + "k0": FloatTag(write_tagname=False, optional=False, prec=12), + "k1": FloatTag(write_tagname=False, optional=False, prec=12), + "k2": FloatTag(write_tagname=False, optional=False, prec=12), + "weight": FloatTag(write_tagname=False, optional=False, prec=12), + }, + ), + "kpoint-folding": TagContainer( + allow_list_representation=True, + subtags={ + "n0": IntTag(write_tagname=False, optional=False), + "n1": IntTag(write_tagname=False, optional=False), + "n2": IntTag(write_tagname=False, optional=False), + }, + ), + "kpoint-reduce-inversion": BoolTag(), }, - 'electronic': { - 'elec-ex-corr': MultiformatTag( - format_options = [ - #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here - # use the LibXC version instead (hyb-gga-HSE06) - StrTag(write_tagname = True, # Ben: Changing this to True with permission from Jacob! - options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', - 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', - 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), - #TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcX': StrTag(write_tagname = False, optional = False), - 'funcC': StrTag(write_tagname = False, optional = False)}), - #TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcXC': StrTag(write_tagname = False, optional = False)}), - ]), - 'elec-ex-corr-compare':MultiformatTag(can_repeat = True, - format_options = [ - #note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here - # use the LibXC version instead (hyb-gga-HSE06) - StrTag(write_tagname = True, # Ben: Changing this to True with permission from Jacob! - options = ['gga', 'gga-PBE', 'gga-PBEsol', 'gga-PW91', 'Hartree-Fock', 'hyb-PBE0', - 'lda', 'lda-PW', 'lda-PW-prec', 'lda-PZ', 'lda-Teter', 'lda-VWN', - 'mgga-revTPSS', 'mgga-TPSS', 'orb-GLLBsc', 'pot-LB94']), - #TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcX': StrTag(write_tagname = False, optional = False), - 'funcC': StrTag(write_tagname = False, optional = False)}), - #TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary - TagContainer(subtags = { - 'funcXC': StrTag(write_tagname = False, optional = False)}), - ]), - 'exchange-block-size': IntTag(), - 'exchange-outer-loop': IntTag(), - 'exchange-parameters': TagContainer( - subtags = { - 'exxScale': FloatTag(write_tagname = False, optional = False), - 'exxOmega': FloatTag(write_tagname = False), - }), - 'exchange-params': TagContainer(multiline_tag = True, - subtags = { - 'blockSize': IntTag(), - 'nOuterVxx': IntTag(), - }), - 'exchange-regularization': StrTag(options = ['AuxiliaryFunction', 'None', 'ProbeChargeEwald', - 'SphericalTruncated', 'WignerSeitzTruncated']), - 'tau-core': TagContainer( - subtags = { - 'species-id': StrTag(write_tagname = False, optional = False), - 'rCut': FloatTag(write_tagname = False), - 'plot': BoolTag(write_tagname = False), - }), - 'lj-override': FloatTag(), - 'van-der-waals': MultiformatTag( - format_options = [ - StrTag(options = ['D3']), - FloatTag(), - ]), - 'elec-cutoff': TagContainer(allow_list_representation = True, - subtags = { - 'Ecut': FloatTag(write_tagname = False, optional = False), - 'EcutRho': FloatTag(write_tagname = False), - }), - 'elec-smearing': TagContainer(allow_list_representation = True, - subtags = { - 'smearingType': StrTag(options = ['Cold', 'Fermi', 'Gauss', 'MP1'], write_tagname = False, optional = False), - 'smearingWidth': FloatTag(write_tagname = False, optional = False), - }), - 'elec-n-bands': IntTag(), - 'spintype': StrTag(options = ['no-spin', 'spin-orbit', 'vector-spin', 'z-spin']), + "electronic": { + "elec-ex-corr": MultiformatTag( + format_options=[ + # note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here + # use the LibXC version instead (hyb-gga-HSE06) + StrTag( + write_tagname=True, # Ben: Changing this to True with permission from Jacob! + options=[ + "gga", + "gga-PBE", + "gga-PBEsol", + "gga-PW91", + "Hartree-Fock", + "hyb-PBE0", + "lda", + "lda-PW", + "lda-PW-prec", + "lda-PZ", + "lda-Teter", + "lda-VWN", + "mgga-revTPSS", + "mgga-TPSS", + "orb-GLLBsc", + "pot-LB94", + ], + ), + # TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={ + "funcX": StrTag(write_tagname=False, optional=False), + "funcC": StrTag(write_tagname=False, optional=False), + } + ), + # TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={"funcXC": StrTag(write_tagname=False, optional=False)} + ), + ] + ), + "elec-ex-corr-compare": MultiformatTag( + can_repeat=True, + format_options=[ + # note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here + # use the LibXC version instead (hyb-gga-HSE06) + StrTag( + write_tagname=True, # Ben: Changing this to True with permission from Jacob! + options=[ + "gga", + "gga-PBE", + "gga-PBEsol", + "gga-PW91", + "Hartree-Fock", + "hyb-PBE0", + "lda", + "lda-PW", + "lda-PW-prec", + "lda-PZ", + "lda-Teter", + "lda-VWN", + "mgga-revTPSS", + "mgga-TPSS", + "orb-GLLBsc", + "pot-LB94", + ], + ), + # TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={ + "funcX": StrTag(write_tagname=False, optional=False), + "funcC": StrTag(write_tagname=False, optional=False), + } + ), + # TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not dominate this dictionary + TagContainer( + subtags={"funcXC": StrTag(write_tagname=False, optional=False)} + ), + ], + ), + "exchange-block-size": IntTag(), + "exchange-outer-loop": IntTag(), + "exchange-parameters": TagContainer( + subtags={ + "exxScale": FloatTag(write_tagname=False, optional=False), + "exxOmega": FloatTag(write_tagname=False), + } + ), + "exchange-params": TagContainer( + multiline_tag=True, + subtags={ + "blockSize": IntTag(), + "nOuterVxx": IntTag(), + }, + ), + "exchange-regularization": StrTag( + options=[ + "AuxiliaryFunction", + "None", + "ProbeChargeEwald", + "SphericalTruncated", + "WignerSeitzTruncated", + ] + ), + "tau-core": TagContainer( + subtags={ + "species-id": StrTag(write_tagname=False, optional=False), + "rCut": FloatTag(write_tagname=False), + "plot": BoolTag(write_tagname=False), + } + ), + "lj-override": FloatTag(), + "van-der-waals": MultiformatTag( + format_options=[ + StrTag(options=["D3"]), + FloatTag(), + ] + ), + "elec-cutoff": TagContainer( + allow_list_representation=True, + subtags={ + "Ecut": FloatTag(write_tagname=False, optional=False), + "EcutRho": FloatTag(write_tagname=False), + }, + ), + "elec-smearing": TagContainer( + allow_list_representation=True, + subtags={ + "smearingType": StrTag( + options=["Cold", "Fermi", "Gauss", "MP1"], + write_tagname=False, + optional=False, + ), + "smearingWidth": FloatTag(write_tagname=False, optional=False), + }, + ), + "elec-n-bands": IntTag(), + "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", "z-spin"]), #'initial-magnetic-moments': StructureDeferredTagContainer(), - 'elec-initial-magnetization': TagContainer( - subtags = { - 'M': FloatTag(write_tagname = False, optional = False), - 'constrain': BoolTag(write_tagname = False, optional = False), - }), - 'target-Bz': FloatTag(), - 'elec-initial-charge': FloatTag(), - 'converge-empty-states': BoolTag(), - 'band-unfold': TagContainer(linebreak_Nth_entry = 3, allow_list_representation = True, - subtags = { - 'M00': IntTag(write_tagname = False, optional = False), - 'M01': IntTag(write_tagname = False, optional = False), - 'M02': IntTag(write_tagname = False, optional = False), - 'M10': IntTag(write_tagname = False, optional = False), - 'M11': IntTag(write_tagname = False, optional = False), - 'M12': IntTag(write_tagname = False, optional = False), - 'M20': IntTag(write_tagname = False, optional = False), - 'M21': IntTag(write_tagname = False, optional = False), - 'M22': IntTag(write_tagname = False, optional = False), - }), - 'basis': StrTag(options = ['kpoint-dependent', 'single']), - 'fftbox': TagContainer(allow_list_representation = True, - subtags = { - 'S0': IntTag(write_tagname = False, optional = False), - 'S1': IntTag(write_tagname = False, optional = False), - 'S2': IntTag(write_tagname = False, optional = False), - }), - 'electric-field': TagContainer(allow_list_representation = True, - subtags = { - 'Ex': IntTag(write_tagname = False, optional = False), - 'Ey': IntTag(write_tagname = False, optional = False), - 'Ez': IntTag(write_tagname = False, optional = False), - }), - 'perturb-electric-field': TagContainer(allow_list_representation = True, - subtags = { - 'Ex': IntTag(write_tagname = False, optional = False), - 'Ey': IntTag(write_tagname = False, optional = False), - 'Ez': IntTag(write_tagname = False, optional = False), - }), - 'box-potential': TagContainer(can_repeat = True, - subtags = { - 'xmin': FloatTag(write_tagname = False, optional = False), - 'xmax': FloatTag(write_tagname = False, optional = False), - 'ymin': FloatTag(write_tagname = False, optional = False), - 'ymax': FloatTag(write_tagname = False, optional = False), - 'zmin': FloatTag(write_tagname = False, optional = False), - 'zmax': FloatTag(write_tagname = False, optional = False), - 'Vin': FloatTag(write_tagname = False, optional = False), - 'Vout': FloatTag(write_tagname = False, optional = False), - 'convolve_radius': FloatTag(write_tagname = False), - }), - 'ionic-gaussian-potential': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'U0': FloatTag(write_tagname = False, optional = False), - 'sigma': FloatTag(write_tagname = False, optional = False), - 'geometry': StrTag(options = ['Spherical', 'Cylindrical', 'Planar'], write_tagname = False, optional = False), - }), - 'bulk-epsilon': TagContainer( - subtags = { - 'DtotFile': StrTag(write_tagname = False, optional = False), - 'Ex': FloatTag(write_tagname = False), - 'Ey': FloatTag(write_tagname = False), - 'Ez': FloatTag(write_tagname = False), - }), - 'charged-defect': TagContainer(can_repeat = True, - subtags = { - 'x0': FloatTag(write_tagname = False, optional = False), - 'x1': FloatTag(write_tagname = False, optional = False), - 'x2': FloatTag(write_tagname = False, optional = False), - 'q': FloatTag(write_tagname = False, optional = False), - 'sigma': FloatTag(write_tagname = False, optional = False), - }), - 'charged-defect-correction': TagContainer( - subtags = { - 'Slab': TagContainer( - subtags = { - 'dir': StrTag(options = ['100', '010', '001'], write_tagname = False), - }), - 'DtotFile': StrTag(write_tagname = False, optional = False), - 'Eps': MultiformatTag( - format_options = [ - FloatTag(write_tagname = False, optional = False), - StrTag(write_tagname = False, optional = False), - ]), - 'rMin': FloatTag(write_tagname = False, optional = False), - 'rSigma': FloatTag(write_tagname = False, optional = False), - }), - 'Cprime-params': TagContainer( - subtags = { - 'dk': FloatTag(write_tagname = False), - 'degeneracyThreshold': FloatTag(write_tagname = False), - 'vThreshold': FloatTag(write_tagname = False), - 'realSpaceTruncated': BoolTag(write_tagname = False), - }), - 'electron-scattering': TagContainer(multiline_tag = True, - subtags = { - 'eta': FloatTag(optional = False), - 'Ecut': FloatTag(), - 'fCut': FloatTag(), - 'omegaMax': FloatTag(), - 'RPA': BoolTag(), - 'dumpEpsilon': BoolTag(), - 'slabResponse': BoolTag(), - 'EcutTransverse': FloatTag(), - 'computeRange': TagContainer( - subtags = { - 'iqStart': FloatTag(write_tagname = False, optional = False), - 'iqStop': FloatTag(write_tagname = False, optional = False)}), - }), - 'perturb-test': BoolTag(write_value = False), - 'perturb-wavevector': TagContainer( - subtags = { - 'q0': FloatTag(write_tagname = False, optional = False), - 'q1': FloatTag(write_tagname = False, optional = False), - 'q2': FloatTag(write_tagname = False, optional = False), - }), + "elec-initial-magnetization": TagContainer( + subtags={ + "M": FloatTag(write_tagname=False, optional=False), + "constrain": BoolTag(write_tagname=False, optional=False), + } + ), + "target-Bz": FloatTag(), + "elec-initial-charge": FloatTag(), + "converge-empty-states": BoolTag(), + "band-unfold": TagContainer( + linebreak_Nth_entry=3, + allow_list_representation=True, + subtags={ + "M00": IntTag(write_tagname=False, optional=False), + "M01": IntTag(write_tagname=False, optional=False), + "M02": IntTag(write_tagname=False, optional=False), + "M10": IntTag(write_tagname=False, optional=False), + "M11": IntTag(write_tagname=False, optional=False), + "M12": IntTag(write_tagname=False, optional=False), + "M20": IntTag(write_tagname=False, optional=False), + "M21": IntTag(write_tagname=False, optional=False), + "M22": IntTag(write_tagname=False, optional=False), + }, + ), + "basis": StrTag(options=["kpoint-dependent", "single"]), + "fftbox": TagContainer( + allow_list_representation=True, + subtags={ + "S0": IntTag(write_tagname=False, optional=False), + "S1": IntTag(write_tagname=False, optional=False), + "S2": IntTag(write_tagname=False, optional=False), + }, + ), + "electric-field": TagContainer( + allow_list_representation=True, + subtags={ + "Ex": IntTag(write_tagname=False, optional=False), + "Ey": IntTag(write_tagname=False, optional=False), + "Ez": IntTag(write_tagname=False, optional=False), + }, + ), + "perturb-electric-field": TagContainer( + allow_list_representation=True, + subtags={ + "Ex": IntTag(write_tagname=False, optional=False), + "Ey": IntTag(write_tagname=False, optional=False), + "Ez": IntTag(write_tagname=False, optional=False), + }, + ), + "box-potential": TagContainer( + can_repeat=True, + subtags={ + "xmin": FloatTag(write_tagname=False, optional=False), + "xmax": FloatTag(write_tagname=False, optional=False), + "ymin": FloatTag(write_tagname=False, optional=False), + "ymax": FloatTag(write_tagname=False, optional=False), + "zmin": FloatTag(write_tagname=False, optional=False), + "zmax": FloatTag(write_tagname=False, optional=False), + "Vin": FloatTag(write_tagname=False, optional=False), + "Vout": FloatTag(write_tagname=False, optional=False), + "convolve_radius": FloatTag(write_tagname=False), + }, + ), + "ionic-gaussian-potential": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "U0": FloatTag(write_tagname=False, optional=False), + "sigma": FloatTag(write_tagname=False, optional=False), + "geometry": StrTag( + options=["Spherical", "Cylindrical", "Planar"], + write_tagname=False, + optional=False, + ), + }, + ), + "bulk-epsilon": TagContainer( + subtags={ + "DtotFile": StrTag(write_tagname=False, optional=False), + "Ex": FloatTag(write_tagname=False), + "Ey": FloatTag(write_tagname=False), + "Ez": FloatTag(write_tagname=False), + } + ), + "charged-defect": TagContainer( + can_repeat=True, + subtags={ + "x0": FloatTag(write_tagname=False, optional=False), + "x1": FloatTag(write_tagname=False, optional=False), + "x2": FloatTag(write_tagname=False, optional=False), + "q": FloatTag(write_tagname=False, optional=False), + "sigma": FloatTag(write_tagname=False, optional=False), + }, + ), + "charged-defect-correction": TagContainer( + subtags={ + "Slab": TagContainer( + subtags={ + "dir": StrTag( + options=["100", "010", "001"], write_tagname=False + ), + } + ), + "DtotFile": StrTag(write_tagname=False, optional=False), + "Eps": MultiformatTag( + format_options=[ + FloatTag(write_tagname=False, optional=False), + StrTag(write_tagname=False, optional=False), + ] + ), + "rMin": FloatTag(write_tagname=False, optional=False), + "rSigma": FloatTag(write_tagname=False, optional=False), + } + ), + "Cprime-params": TagContainer( + subtags={ + "dk": FloatTag(write_tagname=False), + "degeneracyThreshold": FloatTag(write_tagname=False), + "vThreshold": FloatTag(write_tagname=False), + "realSpaceTruncated": BoolTag(write_tagname=False), + } + ), + "electron-scattering": TagContainer( + multiline_tag=True, + subtags={ + "eta": FloatTag(optional=False), + "Ecut": FloatTag(), + "fCut": FloatTag(), + "omegaMax": FloatTag(), + "RPA": BoolTag(), + "dumpEpsilon": BoolTag(), + "slabResponse": BoolTag(), + "EcutTransverse": FloatTag(), + "computeRange": TagContainer( + subtags={ + "iqStart": FloatTag(write_tagname=False, optional=False), + "iqStop": FloatTag(write_tagname=False, optional=False), + } + ), + }, + ), + "perturb-test": BoolTag(write_value=False), + "perturb-wavevector": TagContainer( + subtags={ + "q0": FloatTag(write_tagname=False, optional=False), + "q1": FloatTag(write_tagname=False, optional=False), + "q2": FloatTag(write_tagname=False, optional=False), + } + ), }, - 'truncation': { - 'coulomb-interaction': MultiformatTag( - format_options = [ - #note that the first 2 and last 2 TagContainers could be combined, but keep separate so there is less ambiguity on formatting - TagContainer(subtags = - {'truncationType': StrTag(options = ['Periodic', 'Isolated'], write_tagname = False, optional = False)}), - TagContainer(subtags = - {'truncationType': StrTag(options = ['Spherical'], write_tagname = False, optional = False), - 'Rc': FloatTag(write_tagname = False)}), - TagContainer(subtags = - {'truncationType': StrTag(options = ['Slab', 'Wire'], write_tagname = False, optional = False), - 'dir': StrTag(options = ['001', '010', '100'], write_tagname = False, optional = False)}), - TagContainer(subtags = - {'truncationType': StrTag(options = ['Cylindrical'], write_tagname = False, optional = False), - 'dir': StrTag(options = ['001', '010', '100'], write_tagname = False, optional = False), - 'Rc': FloatTag(write_tagname = False)}), - ]), - 'coulomb-truncation-embed': TagContainer( - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - }), - 'coulomb-truncation-ion-margin': FloatTag(), + "truncation": { + "coulomb-interaction": MultiformatTag( + format_options=[ + # note that the first 2 and last 2 TagContainers could be combined, but keep separate so there is less ambiguity on formatting + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Periodic", "Isolated"], + write_tagname=False, + optional=False, + ) + } + ), + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Spherical"], write_tagname=False, optional=False + ), + "Rc": FloatTag(write_tagname=False), + } + ), + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Slab", "Wire"], + write_tagname=False, + optional=False, + ), + "dir": StrTag( + options=["001", "010", "100"], + write_tagname=False, + optional=False, + ), + } + ), + TagContainer( + subtags={ + "truncationType": StrTag( + options=["Cylindrical"], write_tagname=False, optional=False + ), + "dir": StrTag( + options=["001", "010", "100"], + write_tagname=False, + optional=False, + ), + "Rc": FloatTag(write_tagname=False), + } + ), + ] + ), + "coulomb-truncation-embed": TagContainer( + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + } + ), + "coulomb-truncation-ion-margin": FloatTag(), }, - 'restart': { - 'initial-state': StrTag(), - 'elec-initial-eigenvals': StrTag(), - 'elec-initial-fillings': TagContainer( - subtags = { - 'read': BoolTag(write_value = False, optional = False), - 'filename': StrTag(write_tagname = False, optional = False), - 'nBandsOld': IntTag(write_tagname = False), - }), - 'wavefunction': MultiformatTag( - format_options = [ - TagContainer(subtags = {'lcao': BoolTag(write_value = False, optional = False)}), - TagContainer(subtags = {'random': BoolTag(write_value = False, optional = False)}), - TagContainer(subtags = {'read': StrTag(write_value = False, optional = False), - 'nBandsOld': IntTag(write_tagname = False), - 'EcutOld': FloatTag(write_tagname = False)}), - TagContainer(subtags = {'read-rs': StrTag(write_value = False, optional = False), - 'nBandsOld': IntTag(write_tagname = False), - 'NxOld': IntTag(write_tagname = False), - 'NyOld': IntTag(write_tagname = False), - 'NzOld': IntTag(write_tagname = False),}), - ]), - 'fluid-initial-state': StrTag(), - 'perturb-incommensurate-wavefunctions': TagContainer( - subtags = { - 'filename': StrTag(write_tagname = False, optional = False), - 'EcutOld': IntTag(write_tagname = False), - }), - 'perturb-rhoExternal': StrTag(), - 'perturb-Vexternal': StrTag(), - 'fix-electron-density': StrTag(), - 'fix-electron-potential': StrTag(), - 'Vexternal': MultiformatTag( - format_options = [ - TagContainer(subtags = {'filename': StrTag(write_value = False, optional = False)}), - TagContainer(subtags = {'filenameUp': StrTag(write_value = False, optional = False), - 'filenameDn': StrTag(write_tagname = False, optional = False)}), - ]), - 'rhoExternal': TagContainer( - subtags = { - 'filename': StrTag(write_tagname = False, optional = False), - 'includeSelfEnergy': FloatTag(write_tagname = False), - }), - 'slab-epsilon': TagContainer( - subtags = { - 'DtotFile': StrTag(write_tagname = False, optional = False), - 'sigma': FloatTag(write_tagname = False, optional = False), - 'Ex': FloatTag(write_tagname = False), - 'Ey': FloatTag(write_tagname = False), - 'Ez': FloatTag(write_tagname = False), - }), + "restart": { + "initial-state": StrTag(), + "elec-initial-eigenvals": StrTag(), + "elec-initial-fillings": TagContainer( + subtags={ + "read": BoolTag(write_value=False, optional=False), + "filename": StrTag(write_tagname=False, optional=False), + "nBandsOld": IntTag(write_tagname=False), + } + ), + "wavefunction": MultiformatTag( + format_options=[ + TagContainer( + subtags={"lcao": BoolTag(write_value=False, optional=False)} + ), + TagContainer( + subtags={"random": BoolTag(write_value=False, optional=False)} + ), + TagContainer( + subtags={ + "read": StrTag(write_value=False, optional=False), + "nBandsOld": IntTag(write_tagname=False), + "EcutOld": FloatTag(write_tagname=False), + } + ), + TagContainer( + subtags={ + "read-rs": StrTag(write_value=False, optional=False), + "nBandsOld": IntTag(write_tagname=False), + "NxOld": IntTag(write_tagname=False), + "NyOld": IntTag(write_tagname=False), + "NzOld": IntTag(write_tagname=False), + } + ), + ] + ), + "fluid-initial-state": StrTag(), + "perturb-incommensurate-wavefunctions": TagContainer( + subtags={ + "filename": StrTag(write_tagname=False, optional=False), + "EcutOld": IntTag(write_tagname=False), + } + ), + "perturb-rhoExternal": StrTag(), + "perturb-Vexternal": StrTag(), + "fix-electron-density": StrTag(), + "fix-electron-potential": StrTag(), + "Vexternal": MultiformatTag( + format_options=[ + TagContainer( + subtags={"filename": StrTag(write_value=False, optional=False)} + ), + TagContainer( + subtags={ + "filenameUp": StrTag(write_value=False, optional=False), + "filenameDn": StrTag(write_tagname=False, optional=False), + } + ), + ] + ), + "rhoExternal": TagContainer( + subtags={ + "filename": StrTag(write_tagname=False, optional=False), + "includeSelfEnergy": FloatTag(write_tagname=False), + } + ), + "slab-epsilon": TagContainer( + subtags={ + "DtotFile": StrTag(write_tagname=False, optional=False), + "sigma": FloatTag(write_tagname=False, optional=False), + "Ex": FloatTag(write_tagname=False), + "Ey": FloatTag(write_tagname=False), + "Ez": FloatTag(write_tagname=False), + } + ), }, - 'minimization': { - 'lcao-params': TagContainer( - subtags = { - 'nIter': IntTag(write_tagname = False), - 'Ediff': FloatTag(write_tagname = False), - 'smearingWidth': FloatTag(write_tagname = False), - }), - 'elec-eigen-algo': StrTag(options = ['CG', 'Davidson']), - 'ionic-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'lattice-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'electronic-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'electronic-scf': TagContainer(multiline_tag = True, - subtags = { - 'energyDiffThreshold': FloatTag(), - 'history': IntTag(), - 'mixFraction': FloatTag(), - 'nIterations': IntTag(), - 'qMetric': FloatTag(), - 'residualThreshold': FloatTag(), - 'eigDiffThreshold': FloatTag(), - 'mixedVariable': StrTag(), - 'mixFractionMag': FloatTag(), - 'nEigSteps': IntTag(), - 'qKappa': FloatTag(), - 'qKerker': FloatTag(), - 'verbose': BoolTag(), - }), - 'fluid-minimize': TagContainer(multiline_tag = True, - subtags = { - **deepcopy(JDFTXMinimize_subtagdict), - }), - 'davidson-band-ratio': FloatTag(), - 'wavefunction-drag': BoolTag(), - 'subspace-rotation-factor': TagContainer( - subtags = { - 'factor': FloatTag(write_tagname = False, optional = False), - 'adjust': BoolTag(write_tagname = False, optional = False), - }), - 'perturb-minimize': TagContainer(multiline_tag = True, - subtags = { - 'algorithm': StrTag(options = ['MINRES', 'CGIMINRES']), - 'CGBypass': BoolTag(), - 'nIterations': IntTag(), - 'recomputeResidual': BoolTag(), - 'residualDiffThreshold': FloatTag(), - 'residualTol': FloatTag(), - }), + "minimization": { + "lcao-params": TagContainer( + subtags={ + "nIter": IntTag(write_tagname=False), + "Ediff": FloatTag(write_tagname=False), + "smearingWidth": FloatTag(write_tagname=False), + } + ), + "elec-eigen-algo": StrTag(options=["CG", "Davidson"]), + "ionic-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "lattice-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "electronic-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "electronic-scf": TagContainer( + multiline_tag=True, + subtags={ + "energyDiffThreshold": FloatTag(), + "history": IntTag(), + "mixFraction": FloatTag(), + "nIterations": IntTag(), + "qMetric": FloatTag(), + "residualThreshold": FloatTag(), + "eigDiffThreshold": FloatTag(), + "mixedVariable": StrTag(), + "mixFractionMag": FloatTag(), + "nEigSteps": IntTag(), + "qKappa": FloatTag(), + "qKerker": FloatTag(), + "verbose": BoolTag(), + }, + ), + "fluid-minimize": TagContainer( + multiline_tag=True, + subtags={ + **deepcopy(JDFTXMinimize_subtagdict), + }, + ), + "davidson-band-ratio": FloatTag(), + "wavefunction-drag": BoolTag(), + "subspace-rotation-factor": TagContainer( + subtags={ + "factor": FloatTag(write_tagname=False, optional=False), + "adjust": BoolTag(write_tagname=False, optional=False), + } + ), + "perturb-minimize": TagContainer( + multiline_tag=True, + subtags={ + "algorithm": StrTag(options=["MINRES", "CGIMINRES"]), + "CGBypass": BoolTag(), + "nIterations": IntTag(), + "recomputeResidual": BoolTag(), + "residualDiffThreshold": FloatTag(), + "residualTol": FloatTag(), + }, + ), }, - 'fluid': { - 'target-mu': TagContainer(allow_list_representation = True, - subtags = { - 'mu': FloatTag(write_tagname = False, optional = False), - 'outerLoop': BoolTag(write_tagname = False), - }), - 'fluid': TagContainer( - subtags = { - 'type': StrTag(options = ['None', 'LinearPCM', 'NonlinearPCM', 'SaLSA', 'ClassicalDFT'], write_tagname = False, optional = False), - 'Temperature': FloatTag(write_tagname = False), - 'Pressure': FloatTag(write_tagname = False), - }), - 'fluid-solvent': MultiformatTag(can_repeat = True, - format_options = [ - TagContainer(subtags = { - 'name': StrTag(options = ['CarbonDisulfide', 'CCl4', 'CH2Cl2', 'CH3CN', 'Chlorobenzene', - 'DMC', 'DMF', 'DMSO', 'EC', 'Ethanol', 'EthyleneGlycol', - 'EthylEther', 'Glyme', 'H2O', 'Isobutanol', 'Methanol', - 'Octanol', 'PC', 'THF'], - write_tagname = False), - 'concentration': FloatTag(write_tagname = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), + "fluid": { + "target-mu": TagContainer( + allow_list_representation=True, + subtags={ + "mu": FloatTag(write_tagname=False, optional=False), + "outerLoop": BoolTag(write_tagname=False), + }, + ), + "fluid": TagContainer( + subtags={ + "type": StrTag( + options=[ + "None", + "LinearPCM", + "NonlinearPCM", + "SaLSA", + "ClassicalDFT", + ], + write_tagname=False, + optional=False, + ), + "Temperature": FloatTag(write_tagname=False), + "Pressure": FloatTag(write_tagname=False), + } + ), + "fluid-solvent": MultiformatTag( + can_repeat=True, + format_options=[ + TagContainer( + subtags={ + "name": StrTag( + options=[ + "CarbonDisulfide", + "CCl4", + "CH2Cl2", + "CH3CN", + "Chlorobenzene", + "DMC", + "DMF", + "DMSO", + "EC", + "Ethanol", + "EthyleneGlycol", + "EthylEther", + "Glyme", + "H2O", + "Isobutanol", + "Methanol", + "Octanol", + "PC", + "THF", + ], + write_tagname=False, + ), + "concentration": FloatTag(write_tagname=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), + **deepcopy(JDFTXFluid_subtagdict), + } + ), + TagContainer( + subtags={ + "name": StrTag( + options=[ + "CarbonDisulfide", + "CCl4", + "CH2Cl2", + "CH3CN", + "Chlorobenzene", + "DMC", + "DMF", + "DMSO", + "EC", + "Ethanol", + "EthyleneGlycol", + "EthylEther", + "Glyme", + "H2O", + "Isobutanol", + "Methanol", + "Octanol", + "PC", + "THF", + ], + write_tagname=False, + ), + "concentration": StrTag(options=["bulk"], write_tagname=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), + **deepcopy(JDFTXFluid_subtagdict), + } + ), + ], + ), + "fluid-anion": TagContainer( + subtags={ + "name": StrTag( + options=["Cl-", "ClO4-", "F-"], write_tagname=False, optional=False + ), + "concentration": FloatTag(write_tagname=False, optional=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), **deepcopy(JDFTXFluid_subtagdict), - }), - TagContainer(subtags = { - 'name': StrTag(options = ['CarbonDisulfide', 'CCl4', 'CH2Cl2', 'CH3CN', 'Chlorobenzene', - 'DMC', 'DMF', 'DMSO', 'EC', 'Ethanol', 'EthyleneGlycol', - 'EthylEther', 'Glyme', 'H2O', 'Isobutanol', 'Methanol', - 'Octanol', 'PC', 'THF'], - write_tagname = False), - 'concentration': StrTag(options = ['bulk'], write_tagname = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), + } + ), + "fluid-cation": TagContainer( + subtags={ + "name": StrTag( + options=["K+", "Na+"], write_tagname=False, optional=False + ), + "concentration": FloatTag(write_tagname=False, optional=False), + "functional": StrTag( + options=[ + "BondedVoids", + "FittedCorrelations", + "MeanFieldLJ", + "ScalarEOS", + ], + write_tagname=False, + ), **deepcopy(JDFTXFluid_subtagdict), - }), - ]), - 'fluid-anion': TagContainer( - subtags = { - 'name': StrTag(options = ['Cl-', 'ClO4-', 'F-'], write_tagname = False, optional = False), - 'concentration': FloatTag(write_tagname = False, optional = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), - **deepcopy(JDFTXFluid_subtagdict), - }), - 'fluid-cation': TagContainer( - subtags = { - 'name': StrTag(options = ['K+', 'Na+'], write_tagname = False, optional = False), - 'concentration': FloatTag(write_tagname = False, optional = False), - 'functional': StrTag(options = ['BondedVoids', 'FittedCorrelations', 'MeanFieldLJ', 'ScalarEOS'], - write_tagname = False), - **deepcopy(JDFTXFluid_subtagdict), - }), - 'fluid-dielectric-constant': TagContainer( - subtags = { - 'epsBulkOverride': FloatTag(write_tagname = False), - 'epsInfOverride': FloatTag(write_tagname = False), - }), - 'fluid-dielectric-tensor': TagContainer( - subtags = { - 'epsBulkXX': FloatTag(write_tagname = False, optional = False), - 'epsBulkYY': FloatTag(write_tagname = False, optional = False), - 'epsBulkZZ': FloatTag(write_tagname = False, optional = False), - }), - 'fluid-ex-corr': TagContainer( - subtags = { - 'kinetic': StrTag(write_tagname = False, optional = False), #TODO: add options from: https://jdftx.org/CommandFluidExCorr.html - 'exchange-correlation': StrTag(write_tagname = False), #TODO: add same options as elec-ex-corr - }), - 'fluid-mixing-functional': TagContainer(can_repeat = True, - subtags = { - 'fluid1': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', - 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], - write_tagname = False, optional = False), - 'fluid2': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', - 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], - write_tagname = False, optional = False), - 'energyScale': FloatTag(write_tagname = False, optional = False), - 'lengthScale': FloatTag(write_tagname = False), - 'FMixType': StrTag(options = ['LJPotential', 'GaussianKernel'], write_tagname = False), - }), - 'fluid-vdwScale': FloatTag(), - 'fluid-gummel-loop': TagContainer( - subtags = { - 'maxIterations': IntTag(write_tagname = False, optional = False), - 'Atol': FloatTag(write_tagname = False, optional = False), - }), - 'fluid-solve-frequency': StrTag(options = ['Default', 'Gummel', 'Inner']), - 'fluid-site-params': TagContainer(multiline_tag = True, can_repeat = True, - subtags = { - 'component': StrTag(options = ['CCl4', 'CH3CN', 'CHCl3', 'Cl-', 'ClO4-', 'CustomAnion', - 'CustomCation', 'F-', 'H2O', 'Na(H2O)4+', 'Na+'], optional = False), - 'siteName': StrTag(optional = False), - 'aElec': FloatTag(), - 'alpha': FloatTag(), - 'aPol': FloatTag(), - 'elecFilename': StrTag(), - 'elecFilenameG': StrTag(), - 'rcElec': FloatTag(), - 'Rhs': FloatTag(), - 'sigmaElec': FloatTag(), - 'sigmaNuc': FloatTag(), - 'Zelec': FloatTag(), - 'Znuc': FloatTag(), - }), - 'pcm-variant': StrTag(options = ['CANDLE', 'CANON', 'FixedCavity', 'GLSSA13', 'LA12', - 'SCCS_anion', 'SCCS_cation', 'SCCS_g03', 'SCCS_g03beta', - 'SCCS_g03p', 'SCCS_g03pbeta', 'SCCS_g09', 'SCCS_g09beta', - 'SGA13', 'SoftSphere']), - 'pcm-nonlinear-scf': TagContainer(multiline_tag = True, - subtags = { - 'energyDiffThreshold': FloatTag(), - 'history': IntTag(), - 'mixFraction': FloatTag(), - 'nIterations': IntTag(), - 'qMetric': FloatTag(), - 'residualThreshold': FloatTag(), - }), - 'pcm-params': TagContainer(multiline_tag = True, - subtags = { - 'cavityFile': StrTag(), - 'cavityPressure': FloatTag(), - 'cavityScale': FloatTag(), - 'cavityTension': FloatTag(), - 'eta_wDiel': FloatTag(), - 'ionSpacing': FloatTag(), - 'lMax': FloatTag(), - 'nc': FloatTag(), - 'pCavity': FloatTag(), - 'rhoDelta': FloatTag(), - 'rhoMax': FloatTag(), - 'rhoMin': FloatTag(), - 'screenOverride': FloatTag(), - 'sigma': FloatTag(), - 'sqrtC6eff': FloatTag(), - 'Zcenter': FloatTag(), - 'zMask0': FloatTag(), - 'zMaskH': FloatTag(), - 'zMaskIonH': FloatTag(), - 'zMaskSigma': FloatTag(), - 'Ztot': FloatTag(), - }), + } + ), + "fluid-dielectric-constant": TagContainer( + subtags={ + "epsBulkOverride": FloatTag(write_tagname=False), + "epsInfOverride": FloatTag(write_tagname=False), + } + ), + "fluid-dielectric-tensor": TagContainer( + subtags={ + "epsBulkXX": FloatTag(write_tagname=False, optional=False), + "epsBulkYY": FloatTag(write_tagname=False, optional=False), + "epsBulkZZ": FloatTag(write_tagname=False, optional=False), + } + ), + "fluid-ex-corr": TagContainer( + subtags={ + "kinetic": StrTag( + write_tagname=False, optional=False + ), # TODO: add options from: https://jdftx.org/CommandFluidExCorr.html + "exchange-correlation": StrTag( + write_tagname=False + ), # TODO: add same options as elec-ex-corr + } + ), + "fluid-mixing-functional": TagContainer( + can_repeat=True, + subtags={ + "fluid1": StrTag( + options=[ + "CCl4", + "CH3CN", + "CHCl3", + "Cl-", + "ClO4-", + "CustomAnion", + "CustomCation", + "F-", + "H2O", + "Na(H2O)4+", + "Na+", + ], + write_tagname=False, + optional=False, + ), + "fluid2": StrTag( + options=[ + "CCl4", + "CH3CN", + "CHCl3", + "Cl-", + "ClO4-", + "CustomAnion", + "CustomCation", + "F-", + "H2O", + "Na(H2O)4+", + "Na+", + ], + write_tagname=False, + optional=False, + ), + "energyScale": FloatTag(write_tagname=False, optional=False), + "lengthScale": FloatTag(write_tagname=False), + "FMixType": StrTag( + options=["LJPotential", "GaussianKernel"], write_tagname=False + ), + }, + ), + "fluid-vdwScale": FloatTag(), + "fluid-gummel-loop": TagContainer( + subtags={ + "maxIterations": IntTag(write_tagname=False, optional=False), + "Atol": FloatTag(write_tagname=False, optional=False), + } + ), + "fluid-solve-frequency": StrTag(options=["Default", "Gummel", "Inner"]), + "fluid-site-params": TagContainer( + multiline_tag=True, + can_repeat=True, + subtags={ + "component": StrTag( + options=[ + "CCl4", + "CH3CN", + "CHCl3", + "Cl-", + "ClO4-", + "CustomAnion", + "CustomCation", + "F-", + "H2O", + "Na(H2O)4+", + "Na+", + ], + optional=False, + ), + "siteName": StrTag(optional=False), + "aElec": FloatTag(), + "alpha": FloatTag(), + "aPol": FloatTag(), + "elecFilename": StrTag(), + "elecFilenameG": StrTag(), + "rcElec": FloatTag(), + "Rhs": FloatTag(), + "sigmaElec": FloatTag(), + "sigmaNuc": FloatTag(), + "Zelec": FloatTag(), + "Znuc": FloatTag(), + }, + ), + "pcm-variant": StrTag( + options=[ + "CANDLE", + "CANON", + "FixedCavity", + "GLSSA13", + "LA12", + "SCCS_anion", + "SCCS_cation", + "SCCS_g03", + "SCCS_g03beta", + "SCCS_g03p", + "SCCS_g03pbeta", + "SCCS_g09", + "SCCS_g09beta", + "SGA13", + "SoftSphere", + ] + ), + "pcm-nonlinear-scf": TagContainer( + multiline_tag=True, + subtags={ + "energyDiffThreshold": FloatTag(), + "history": IntTag(), + "mixFraction": FloatTag(), + "nIterations": IntTag(), + "qMetric": FloatTag(), + "residualThreshold": FloatTag(), + }, + ), + "pcm-params": TagContainer( + multiline_tag=True, + subtags={ + "cavityFile": StrTag(), + "cavityPressure": FloatTag(), + "cavityScale": FloatTag(), + "cavityTension": FloatTag(), + "eta_wDiel": FloatTag(), + "ionSpacing": FloatTag(), + "lMax": FloatTag(), + "nc": FloatTag(), + "pCavity": FloatTag(), + "rhoDelta": FloatTag(), + "rhoMax": FloatTag(), + "rhoMin": FloatTag(), + "screenOverride": FloatTag(), + "sigma": FloatTag(), + "sqrtC6eff": FloatTag(), + "Zcenter": FloatTag(), + "zMask0": FloatTag(), + "zMaskH": FloatTag(), + "zMaskIonH": FloatTag(), + "zMaskSigma": FloatTag(), + "Ztot": FloatTag(), + }, + ), }, - 'dynamics': { - 'vibrations': TagContainer( - subtags = { - 'dr': FloatTag(), - 'centralDiff': BoolTag(), - 'useConstraints': BoolTag(), - 'translationSym': BoolTag(), - 'rotationSym': BoolTag(), - 'omegaMin': FloatTag(), - 'T': FloatTag(), - 'omegaResolution': FloatTag(), - }), - 'barostat-velocity': TagContainer( - subtags = { - 'v1': FloatTag(write_tagname = False, optional = False), - 'v2': FloatTag(write_tagname = False, optional = False), - 'v3': FloatTag(write_tagname = False, optional = False), - 'v4': FloatTag(write_tagname = False, optional = False), - 'v5': FloatTag(write_tagname = False, optional = False), - 'v6': FloatTag(write_tagname = False, optional = False), - 'v7': FloatTag(write_tagname = False, optional = False), - 'v8': FloatTag(write_tagname = False, optional = False), - 'v9': FloatTag(write_tagname = False, optional = False), - }), - 'thermostat-velocity': TagContainer( - subtags = { - 'v1': FloatTag(write_tagname = False, optional = False), - 'v2': FloatTag(write_tagname = False, optional = False), - 'v3': FloatTag(write_tagname = False, optional = False), - }), - 'ionic-dynamics': TagContainer(multiline_tag = True, - subtags = { - 'B0': FloatTag(), - 'chainLengthP': FloatTag(), - 'chainLengthT': FloatTag(), - 'dt': FloatTag(), - 'nSteps': IntTag(), - 'P0': FloatTag(), #can accept numpy.nan - 'statMethod': StrTag(options = ['Berendsen', 'None', 'NoseHoover']), - 'stress0': TagContainer( #can accept numpy.nan - subtags = { - 'xx': FloatTag(write_tagname = False, optional = False), - 'yy': FloatTag(write_tagname = False, optional = False), - 'zz': FloatTag(write_tagname = False, optional = False), - 'yz': FloatTag(write_tagname = False, optional = False), - 'zx': FloatTag(write_tagname = False, optional = False), - 'xy': FloatTag(write_tagname = False, optional = False), - }), - 'T0': FloatTag(), - 'tDampP': FloatTag(), - 'tDampT': FloatTag(), - }), + "dynamics": { + "vibrations": TagContainer( + subtags={ + "dr": FloatTag(), + "centralDiff": BoolTag(), + "useConstraints": BoolTag(), + "translationSym": BoolTag(), + "rotationSym": BoolTag(), + "omegaMin": FloatTag(), + "T": FloatTag(), + "omegaResolution": FloatTag(), + } + ), + "barostat-velocity": TagContainer( + subtags={ + "v1": FloatTag(write_tagname=False, optional=False), + "v2": FloatTag(write_tagname=False, optional=False), + "v3": FloatTag(write_tagname=False, optional=False), + "v4": FloatTag(write_tagname=False, optional=False), + "v5": FloatTag(write_tagname=False, optional=False), + "v6": FloatTag(write_tagname=False, optional=False), + "v7": FloatTag(write_tagname=False, optional=False), + "v8": FloatTag(write_tagname=False, optional=False), + "v9": FloatTag(write_tagname=False, optional=False), + } + ), + "thermostat-velocity": TagContainer( + subtags={ + "v1": FloatTag(write_tagname=False, optional=False), + "v2": FloatTag(write_tagname=False, optional=False), + "v3": FloatTag(write_tagname=False, optional=False), + } + ), + "ionic-dynamics": TagContainer( + multiline_tag=True, + subtags={ + "B0": FloatTag(), + "chainLengthP": FloatTag(), + "chainLengthT": FloatTag(), + "dt": FloatTag(), + "nSteps": IntTag(), + "P0": FloatTag(), # can accept numpy.nan + "statMethod": StrTag(options=["Berendsen", "None", "NoseHoover"]), + "stress0": TagContainer( # can accept numpy.nan + subtags={ + "xx": FloatTag(write_tagname=False, optional=False), + "yy": FloatTag(write_tagname=False, optional=False), + "zz": FloatTag(write_tagname=False, optional=False), + "yz": FloatTag(write_tagname=False, optional=False), + "zx": FloatTag(write_tagname=False, optional=False), + "xy": FloatTag(write_tagname=False, optional=False), + } + ), + "T0": FloatTag(), + "tDampP": FloatTag(), + "tDampT": FloatTag(), + }, + ), }, - 'export': { - #note that the below representation should be possible, but dealing with - #arbitrary length nested TagContainers within the same line requires a lot of code changes + "export": { + # note that the below representation should be possible, but dealing with + # arbitrary length nested TagContainers within the same line requires a lot of code changes # 'dump-name': TagContainer(allow_list_representation = True, # subtags = { # 'format': StrTag(write_tagname = False, optional = False), @@ -683,152 +1085,211 @@ # 'format': StrTag(write_tagname = False, optional = False), # }), # }), - 'dump-name': StrTag(), - 'dump': TagContainer(can_repeat = True, - subtags = { - 'freq': StrTag(write_tagname = False, optional = False), - 'var': StrTag(write_tagname = False, optional = False) - }), - 'dump-interval': TagContainer(can_repeat = True, - subtags = { - 'freq': StrTag(options = ['Ionic', 'Electronic', 'Fluid', 'Gummel'], write_tagname = False, optional = False), - 'var': IntTag(write_tagname = False, optional = False) - }), - 'dump-only': BoolTag(write_value = False), - 'band-projection-params': TagContainer( - subtags = { - 'ortho': BoolTag(write_tagname = False, optional = False), - 'norm': BoolTag(write_tagname = False, optional = False), - }), - 'density-of-states': TagContainer(multiline_tag = True, - subtags = { - 'Total': BoolTag(write_value = False), - 'Slice': TagContainer(can_repeat = True, - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - 'i0': FloatTag(write_tagname = False, optional = False), - 'i1': FloatTag(write_tagname = False, optional = False), - 'i2': FloatTag(write_tagname = False, optional = False), - }), - 'Sphere': TagContainer(can_repeat = True, - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - }), - 'AtomSlice': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - 'i0': FloatTag(write_tagname = False, optional = False), - 'i1': FloatTag(write_tagname = False, optional = False), - 'i2': FloatTag(write_tagname = False, optional = False), - }), - 'AtomSphere': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - }), - 'File': StrTag(), - 'Orbital': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'orbDesc': StrTag(write_tagname = False, optional = False), - }), - 'OrthoOrbital': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'orbDesc': StrTag(write_tagname = False, optional = False), - }), - 'Etol': FloatTag(), - 'Esigma': FloatTag(), - 'EigsOverride': StrTag(), - 'Occupied': BoolTag(write_value = False), - 'Complete': BoolTag(write_value = False), - 'SpinProjected': TagContainer(can_repeat = True, - subtags = { - 'theta': FloatTag(write_tagname = False, optional = False), - 'phi': FloatTag(write_tagname = False, optional = False), - }), - 'SpinTotal': BoolTag(write_value = False), - }), - 'dump-Eresolved-density': TagContainer( - subtags = { - 'Emin': FloatTag(write_tagname = False, optional = False), - 'Emax': FloatTag(write_tagname = False, optional = False), - }), - 'dump-fermi-density': MultiformatTag(can_repeat = True, - format_options = [ - BoolTag(write_value = False), - FloatTag(), - ]), - 'bgw-params': TagContainer(multiline_tag = True, - subtags = { - 'nBandsDense': IntTag(), - 'nBandsV': IntTag(), - 'blockSize': IntTag(), - 'clusterSize': IntTag(), - 'Ecut_rALDA': FloatTag(), - 'EcutChiFluid': FloatTag(), - 'rpaExx': BoolTag(), - 'saveVxc': BoolTag(), - 'saveVxx': BoolTag(), - 'offDiagV': BoolTag(), - 'elecOnly': BoolTag(), - 'freqBroaden_eV': FloatTag(), - 'freqNimag': IntTag(), - 'freqPlasma': FloatTag(), - 'freqReMax_eV': FloatTag(), - 'freqReStep_eV': FloatTag(), - 'kernelSym_rALDA': BoolTag(), - 'kFcut_rALDA': FloatTag(), - 'q0': TagContainer( - subtags = { - 'q0x': FloatTag(write_tagname = False, optional = False), - 'q0y': FloatTag(write_tagname = False, optional = False), - 'q0z': FloatTag(write_tagname = False, optional = False), - }) - }), - 'forces-output-coords': StrTag(options = ['Cartesian', 'Contravariant', 'Lattice', 'Positions']), - 'polarizability': TagContainer( - subtags = { - 'eigenBasis': StrTag(options = ['External', 'NonInteracting', 'Total'], write_tagname = False, optional = False), - 'Ecut': FloatTag(write_tagname = False), - 'nEigs': IntTag(write_tagname = False), - }), - 'polarizability-kdiff': TagContainer( - subtags = { - 'dk0': FloatTag(write_tagname = False, optional = False), - 'dk1': FloatTag(write_tagname = False, optional = False), - 'dk2': FloatTag(write_tagname = False, optional = False), - 'dkFilenamePattern': StrTag(write_tagname = False), - }), - 'potential-subtraction': BoolTag(), + "dump-name": StrTag(), + "dump": TagContainer( + can_repeat=True, + subtags={ + "freq": StrTag(write_tagname=False, optional=False), + "var": StrTag(write_tagname=False, optional=False), + }, + ), + "dump-interval": TagContainer( + can_repeat=True, + subtags={ + "freq": StrTag( + options=["Ionic", "Electronic", "Fluid", "Gummel"], + write_tagname=False, + optional=False, + ), + "var": IntTag(write_tagname=False, optional=False), + }, + ), + "dump-only": BoolTag(write_value=False), + "band-projection-params": TagContainer( + subtags={ + "ortho": BoolTag(write_tagname=False, optional=False), + "norm": BoolTag(write_tagname=False, optional=False), + } + ), + "density-of-states": TagContainer( + multiline_tag=True, + subtags={ + "Total": BoolTag(write_value=False), + "Slice": TagContainer( + can_repeat=True, + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + "i0": FloatTag(write_tagname=False, optional=False), + "i1": FloatTag(write_tagname=False, optional=False), + "i2": FloatTag(write_tagname=False, optional=False), + }, + ), + "Sphere": TagContainer( + can_repeat=True, + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + }, + ), + "AtomSlice": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + "i0": FloatTag(write_tagname=False, optional=False), + "i1": FloatTag(write_tagname=False, optional=False), + "i2": FloatTag(write_tagname=False, optional=False), + }, + ), + "AtomSphere": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + }, + ), + "File": StrTag(), + "Orbital": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "orbDesc": StrTag(write_tagname=False, optional=False), + }, + ), + "OrthoOrbital": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "orbDesc": StrTag(write_tagname=False, optional=False), + }, + ), + "Etol": FloatTag(), + "Esigma": FloatTag(), + "EigsOverride": StrTag(), + "Occupied": BoolTag(write_value=False), + "Complete": BoolTag(write_value=False), + "SpinProjected": TagContainer( + can_repeat=True, + subtags={ + "theta": FloatTag(write_tagname=False, optional=False), + "phi": FloatTag(write_tagname=False, optional=False), + }, + ), + "SpinTotal": BoolTag(write_value=False), + }, + ), + "dump-Eresolved-density": TagContainer( + subtags={ + "Emin": FloatTag(write_tagname=False, optional=False), + "Emax": FloatTag(write_tagname=False, optional=False), + } + ), + "dump-fermi-density": MultiformatTag( + can_repeat=True, + format_options=[ + BoolTag(write_value=False), + FloatTag(), + ], + ), + "bgw-params": TagContainer( + multiline_tag=True, + subtags={ + "nBandsDense": IntTag(), + "nBandsV": IntTag(), + "blockSize": IntTag(), + "clusterSize": IntTag(), + "Ecut_rALDA": FloatTag(), + "EcutChiFluid": FloatTag(), + "rpaExx": BoolTag(), + "saveVxc": BoolTag(), + "saveVxx": BoolTag(), + "offDiagV": BoolTag(), + "elecOnly": BoolTag(), + "freqBroaden_eV": FloatTag(), + "freqNimag": IntTag(), + "freqPlasma": FloatTag(), + "freqReMax_eV": FloatTag(), + "freqReStep_eV": FloatTag(), + "kernelSym_rALDA": BoolTag(), + "kFcut_rALDA": FloatTag(), + "q0": TagContainer( + subtags={ + "q0x": FloatTag(write_tagname=False, optional=False), + "q0y": FloatTag(write_tagname=False, optional=False), + "q0z": FloatTag(write_tagname=False, optional=False), + } + ), + }, + ), + "forces-output-coords": StrTag( + options=["Cartesian", "Contravariant", "Lattice", "Positions"] + ), + "polarizability": TagContainer( + subtags={ + "eigenBasis": StrTag( + options=["External", "NonInteracting", "Total"], + write_tagname=False, + optional=False, + ), + "Ecut": FloatTag(write_tagname=False), + "nEigs": IntTag(write_tagname=False), + } + ), + "polarizability-kdiff": TagContainer( + subtags={ + "dk0": FloatTag(write_tagname=False, optional=False), + "dk1": FloatTag(write_tagname=False, optional=False), + "dk2": FloatTag(write_tagname=False, optional=False), + "dkFilenamePattern": StrTag(write_tagname=False), + } + ), + "potential-subtraction": BoolTag(), }, - 'misc': { - 'debug': StrTag(options = ['Ecomponents', 'EigsFillings', 'Fluid', 'Forces', 'KpointsBasis', 'MuSearch', 'Symmetries'], can_repeat = True), - 'pcm-nonlinear-debug': TagContainer( - subtags = { - 'linearDielectric': BoolTag(write_tagname = False, optional = False), - 'linearScreening': BoolTag(write_tagname = False, optional = False), - }), + "misc": { + "debug": StrTag( + options=[ + "Ecomponents", + "EigsFillings", + "Fluid", + "Forces", + "KpointsBasis", + "MuSearch", + "Symmetries", + ], + can_repeat=True, + ), + "pcm-nonlinear-debug": TagContainer( + subtags={ + "linearDielectric": BoolTag(write_tagname=False, optional=False), + "linearScreening": BoolTag(write_tagname=False, optional=False), + } + ), }, } -__PHONON_TAGS__ = ['phonon'] -__WANNIER_TAGS__ = ['wannier', 'wannier-center-pinned', 'wannier-dump-name', - 'wannier-initial-state', 'wannier-minimize', 'defect-supercell'] +__PHONON_TAGS__ = ["phonon"] +__WANNIER_TAGS__ = [ + "wannier", + "wannier-center-pinned", + "wannier-dump-name", + "wannier-initial-state", + "wannier-minimize", + "defect-supercell", +] __TAG_LIST__ = [tag for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]] -__TAG_GROUPS__ = {tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]} +__TAG_GROUPS__ = { + tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group] +} + def get_tag_object(tag): return MASTER_TAG_LIST[__TAG_GROUPS__[tag]][tag] - diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index e2e99e1cea..53c20b4ba2 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -1,14 +1,12 @@ -import math import os from dataclasses import dataclass from functools import wraps -from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -from dataclasses import dataclass from typing import List, Optional +from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -class ClassPrintFormatter(): +class ClassPrintFormatter: def __str__(self) -> str: """Generic means of printing class to command line in readable format""" return ( @@ -35,7 +33,7 @@ def wrapper(filename): @check_file_exists def read_file(file_name: str) -> list[str]: - ''' + """ Read file into a list of str Parameters @@ -47,20 +45,24 @@ def read_file(file_name: str) -> list[str]: ------- text: list[str] list of strings from file - ''' - with open(file_name, 'r') as f: + """ + with open(file_name) as f: text = f.readlines() return text -def get_start_lines(text: list[str], start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: - ''' +def get_start_lines( + text: list[str], + start_key: Optional[str] = "*************** JDFTx", + add_end: Optional[bool] = False, +) -> list[int]: + """ Get the line numbers corresponding to the beginning of seperate JDFTx calculations (in case of multiple calculations appending the same out file) Args: text: output of read_file for out file - ''' + """ start_lines = [] for i, line in enumerate(text): if start_key in line: @@ -69,8 +71,9 @@ def get_start_lines(text: list[str], start_key: Optional[str]="*************** J start_lines.append(i) return start_lines + def read_outfile_slices(file_name: str) -> list[list[str]]: - ''' + """ Read slice of out file into a list of str Parameters @@ -84,21 +87,21 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: ------- texts: list[list[str]] list of out file slices (individual calls of JDFTx) - ''' + """ _text = read_file(file_name) start_lines = get_start_lines(_text, add_end=True) texts = [] - for i in range(len(start_lines)-1): - text = _text[start_lines[i]:start_lines[i+1]] + for i in range(len(start_lines) - 1): + text = _text[start_lines[i] : start_lines[i + 1]] texts.append(text) return texts @dataclass class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): - ''' + """ A class to read and process a JDFTx out file - ''' + """ @classmethod def from_file(cls, file_path: str): @@ -111,13 +114,12 @@ def from_file(cls, file_path: str): def __getattr__(self, name): if len(self): return getattr(self[-1], name) - else: - try: - return super().__getattr__(name) - except AttributeError: - if self: - return getattr(self[-1], name) - raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + try: + return super().__getattr__(name) + except AttributeError: + if self: + return getattr(self[-1], name) + raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") def __setattr__(self, name, value): # Do we want this? I don't imagine this class object should be modified diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 7fcc053027..54770bd1a7 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -1,33 +1,48 @@ -import os -from functools import wraps import math -from ase import Atom, Atoms -from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice +from dataclasses import dataclass +from typing import Optional + import numpy as np -from dataclasses import dataclass, field -import scipy.constants as const -from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.JOutStructures import JOutStructures from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory -from typing import List, Optional -from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang +from pymatgen.core.units import Ha_to_eV, ang_to_bohr + +from atomate2.jdftx.io.data import atom_valence_electrons +from atomate2.jdftx.io.JMinSettings import ( + JMinSettings, + JMinSettingsElectronic, + JMinSettingsFluid, + JMinSettingsIonic, + JMinSettingsLattice, +) +from atomate2.jdftx.io.JOutStructures import JOutStructures -class ClassPrintFormatter(): +class ClassPrintFormatter: def __str__(self) -> str: - '''generic means of printing class to command line in readable format''' - return str(self.__class__) + '\n' + '\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__))) + """Generic means of printing class to command line in readable format""" + return ( + str(self.__class__) + + "\n" + + "\n".join( + str(item) + " = " + str(self.__dict__[item]) + for item in sorted(self.__dict__) + ) + ) -def get_start_lines(text: list[str], start_key: Optional[str]="*************** JDFTx", add_end: Optional[bool]=False) -> list[int]: - ''' +def get_start_lines( + text: list[str], + start_key: Optional[str] = "*************** JDFTx", + add_end: Optional[bool] = False, +) -> list[int]: + """ Get the line numbers corresponding to the beginning of seperate JDFTx calculations (in case of multiple calculations appending the same out file) Args: text: output of read_file for out file - ''' + """ start_lines = [] for i, line in enumerate(text): if start_key in line: @@ -36,9 +51,10 @@ def get_start_lines(text: list[str], start_key: Optional[str]="*************** J start_lines.append(i) return start_lines + def find_key_first(key_input, tempfile): - ''' - Finds first instance of key in output file. + """ + Finds first instance of key in output file. Parameters ---------- @@ -46,10 +62,10 @@ def find_key_first(key_input, tempfile): key string to match tempfile: List[str] output from readlines() function in read_file method - ''' + """ key_input = str(key_input) line = None - for i in range(0,len(tempfile)): + for i in range(len(tempfile)): if key_input in tempfile[i]: line = i break @@ -57,8 +73,8 @@ def find_key_first(key_input, tempfile): def find_key(key_input, tempfile): - ''' - Finds last instance of key in output file. + """ + Finds last instance of key in output file. Parameters ---------- @@ -66,7 +82,7 @@ def find_key(key_input, tempfile): key string to match tempfile: List[str] output from readlines() function in read_file method - ''' + """ key_input = str(key_input) line = None lines = find_all_key(key_input, tempfile) @@ -79,8 +95,14 @@ def find_key(key_input, tempfile): return line -def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]: - ''' +def find_first_range_key( + key_input: str, + tempfile: list[str], + startline: int = 0, + endline: int = -1, + skip_pound: bool = False, +) -> list[int]: + """ Find all lines that exactly begin with key_input in a range of lines Parameters @@ -100,20 +122,20 @@ def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, ------- L: list[int] list of line numbers where key_input occurs - - ''' + + """ key_input = str(key_input) startlen = len(key_input) L = [] if endline == -1: endline = len(tempfile) - for i in range(startline,endline): + for i in range(startline, endline): line = tempfile[i] if skip_pound == True: - for j in range(10): #repeat to make sure no really weird formatting + for j in range(10): # repeat to make sure no really weird formatting line = line.lstrip() - line = line.lstrip('#') + line = line.lstrip("#") line = line[0:startlen] if line == key_input: L.append(i) @@ -121,33 +143,36 @@ def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, L = [len(tempfile)] return L + def key_exists(key_input, tempfile): line = find_key(key_input, tempfile) if line == None: return False - else: - return True + return True -def find_all_key(key_input, tempfile, startline = 0): + +def find_all_key(key_input, tempfile, startline=0): # Ben: I don't think this is deprecated by find_first_range_key, since this function # doesn't require the key to be at the beginning of the line - #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key - #finds all lines where key occurs in in lines - L = [] #default + # DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key + # finds all lines where key occurs in in lines + L = [] # default key_input = str(key_input) - for i in range(startline,len(tempfile)): + for i in range(startline, len(tempfile)): if key_input in tempfile[i]: L.append(i) return L + @dataclass class JDFTXOutfileSlice(ClassPrintFormatter): - ''' + """ A class to read and process a JDFTx out file - Attributes: + Attributes + ---------- see JDFTx documentation for tag info and typing - ''' + """ prefix: str = None @@ -172,9 +197,16 @@ class JDFTXOutfileSlice(ClassPrintFormatter): # grouping fields related to electronic parameters. # Used by the get_electronic_output() method - _electronic_output = [ - "EFermi", "Egap", "Emin", "Emax", "HOMO", - "LUMO", "HOMO_filling", "LUMO_filling", "is_metal" + _electronic_output = [ + "EFermi", + "Egap", + "Emin", + "Emax", + "HOMO", + "LUMO", + "HOMO_filling", + "LUMO_filling", + "is_metal", ] EFermi: float = None Egap: float = None @@ -227,76 +259,70 @@ class JDFTXOutfileSlice(ClassPrintFormatter): @property def t_s(self) -> float: - ''' + """ Returns the total time in seconds for the calculation - Returns: + Returns ------- t_s: float The total time in seconds for the calculation - ''' + """ t_s = None if self.jstrucs: t_s = self.jstrucs.t_s return t_s - @property def is_converged(self) -> bool: - ''' + """ Returns True if the electronic and geometric optimization have converged (or only the former if a single-point calculation) - ''' + """ converged = self.jstrucs.elec_converged if self.geom_opt: converged = converged and self.jstrucs.geom_converged return converged - @property def trajectory(self) -> Trajectory: - ''' + """ Returns a pymatgen trajectory object - ''' + """ constant_lattice = self.jsettings_lattice.nIterations == 0 traj = Trajectory.from_structures( - structures=self.jstrucs, - constant_lattice=constant_lattice + structures=self.jstrucs, constant_lattice=constant_lattice ) return traj - @property def electronic_output(self) -> dict: - ''' + """ Return a dictionary with all relevant electronic information. Returns values corresponding to these keys in _electronic_output field. - ''' + """ dct = {} for field in self.__dataclass_fields__: if field in self._electronic_output: value = getattr(self, field) dct[field] = value return dct - - + @property def structure(self) -> Structure: structure = self.jstrucs[-1] return structure - - + @classmethod def from_out_slice(cls, text: list[str]): - ''' + """ Read slice of out file into a JDFTXOutfileSlice instance - Parameters: + Parameters ---------- text: list[str] file to read - ''' + """ instance = cls() instance._set_min_settings(text) @@ -304,7 +330,7 @@ def from_out_slice(cls, text: list[str]): instance._set_jstrucs(text) instance.prefix = instance._get_prefix(text) spintype, Nspin = instance._get_spinvars(text) - instance.xc_func =instance._get_xc_func(text) + instance.xc_func = instance._get_xc_func(text) instance.spintype = spintype instance.Nspin = Nspin broadening_type, broadening = instance._get_broadeningvars(text) @@ -328,38 +354,33 @@ def from_out_slice(cls, text: list[str]): instance._set_lattice_vars(text) instance.has_solvation = instance.check_solvation() - - - #@ Cooper added @# - instance.is_gc = key_exists('target-mu', text) + # @ Cooper added @# + instance.is_gc = key_exists("target-mu", text) instance._set_ecomponents(text) # instance._build_trajectory(templines) return instance - def _get_xc_func(self, text: list[str]) -> str: - ''' + """ Get the exchange-correlation functional used in the calculation - + Parameters ---------- text: list[str] output of read_file for out file - + Returns ------- xc_func: str exchange-correlation functional used - ''' - line = find_key('elec-ex-corr', text) + """ + line = find_key("elec-ex-corr", text) xc_func = text[line].strip().split()[-1].strip() return xc_func - - def _get_prefix(self, text: list[str]) -> str: - ''' + """ Get output prefix from the out file Parameters @@ -371,16 +392,16 @@ def _get_prefix(self, text: list[str]) -> str: ------- prefix: str prefix of dump files for JDFTx calculation - ''' + """ prefix = None - line = find_key('dump-name', text) + line = find_key("dump-name", text) dumpname = text[line].split()[1] if "." in dumpname: - prefix = dumpname.split('.')[0] + prefix = dumpname.split(".")[0] return prefix - + def _get_spinvars(self, text: list[str]) -> tuple[str, int]: - ''' + """ Set spintype and Nspin from out file text for instance Parameters @@ -394,20 +415,20 @@ def _get_spinvars(self, text: list[str]) -> tuple[str, int]: type of spin in calculation Nspin: int number of spin types in calculation - ''' - line = find_key('spintype ', text) + """ + line = find_key("spintype ", text) spintype = text[line].split()[1] - if spintype == 'no-spin': + if spintype == "no-spin": spintype = None Nspin = 1 - elif spintype == 'z-spin': + elif spintype == "z-spin": Nspin = 2 else: - raise NotImplementedError('have not considered this spin yet') + raise NotImplementedError("have not considered this spin yet") return spintype, Nspin - - def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]: - ''' + + def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]: + """ Get broadening type and value from out file text Parameters @@ -421,18 +442,18 @@ def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]: type of electronic smearing broadening: float parameter for electronic smearing - ''' - line = find_key('elec-smearing ', text) - if not line is None: + """ + line = find_key("elec-smearing ", text) + if line is not None: broadening_type = text[line].split()[1] broadening = float(text[line].split()[2]) else: broadening_type = None broadening = 0 return broadening_type, broadening - - def _get_truncationvars(self, text:list[str]) -> tuple[str, float]: - ''' + + def _get_truncationvars(self, text: list[str]) -> tuple[str, float]: + """ Get truncation type and value from out file text Parameters @@ -446,54 +467,58 @@ def _get_truncationvars(self, text:list[str]) -> tuple[str, float]: type of coulomb truncation truncation_radius: float | None radius of truncation (if truncation_type is spherical) - ''' - maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire', - 'Spherical': 'spherical', 'Isolated': 'box'} - line = find_key('coulomb-interaction', text) + """ + maptypes = { + "Periodic": None, + "Slab": "slab", + "Cylindrical": "wire", + "Wire": "wire", + "Spherical": "spherical", + "Isolated": "box", + } + line = find_key("coulomb-interaction", text) truncation_type = None truncation_radius = None - if not line is None: + if line is not None: truncation_type = text[line].split()[1] truncation_type = maptypes[truncation_type] direc = None if len(text[line].split()) == 3: direc = text[line].split()[2] - if truncation_type == 'slab' and direc != '001': - raise ValueError('BGW slab Coulomb truncation must be along z!') - if truncation_type == 'wire' and direc != '001': - raise ValueError('BGW wire Coulomb truncation must be periodic in z!') - if truncation_type == 'error': - raise ValueError('Problem with this truncation!') - if truncation_type == 'spherical': - line = find_key('Initialized spherical truncation of radius', text) + if truncation_type == "slab" and direc != "001": + raise ValueError("BGW slab Coulomb truncation must be along z!") + if truncation_type == "wire" and direc != "001": + raise ValueError("BGW wire Coulomb truncation must be periodic in z!") + if truncation_type == "error": + raise ValueError("Problem with this truncation!") + if truncation_type == "spherical": + line = find_key("Initialized spherical truncation of radius", text) truncation_radius = float(text[line].split()[5]) / ang_to_bohr return truncation_type, truncation_radius - - - def _get_pw_cutoff(self, text:list[str]) -> float: - ''' + + def _get_pw_cutoff(self, text: list[str]) -> float: + """ Get the electron cutoff from the out file text Parameters ---------- text: list[str] output of read_file for out file - ''' - line = find_key('elec-cutoff ', text) + """ + line = find_key("elec-cutoff ", text) pwcut = float(text[line].split()[1]) * Ha_to_eV return pwcut - - - def _get_rho_cutoff(self, text:list[str]) -> float: - ''' + + def _get_rho_cutoff(self, text: list[str]) -> float: + """ Get the electron cutoff from the out file text Parameters ---------- text: list[str] output of read_file for out file - ''' - line = find_key('elec-cutoff ', text) + """ + line = find_key("elec-cutoff ", text) lsplit = text[line].split() if len(lsplit) == 3: rhocut = float(lsplit[2]) * Ha_to_eV @@ -503,77 +528,77 @@ def _get_rho_cutoff(self, text:list[str]) -> float: pwcut = self._get_pw_cutoff(text) rhocut = float(pwcut * 4) return rhocut - - def _get_fftgrid(self, text:list[str]) -> list[int]: - ''' + def _get_fftgrid(self, text: list[str]) -> list[int]: + """ Get the FFT grid from the out file text Parameters ---------- text: list[str] output of read_file for out file - ''' - line = find_key_first('Chosen fftbox size', text) + """ + line = find_key_first("Chosen fftbox size", text) fftgrid = [int(x) for x in text[line].split()[6:9]] return fftgrid - - def _get_kgrid(self, text:list[str]) -> list[int]: - ''' + def _get_kgrid(self, text: list[str]) -> list[int]: + """ Get the kpoint grid from the out file text Parameters ---------- text: list[str] output of read_file for out file - ''' - line = find_key('kpoint-folding ', text) + """ + line = find_key("kpoint-folding ", text) kgrid = [int(x) for x in text[line].split()[1:4]] return kgrid - - - def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]: - ''' + + def _get_eigstats_varsdict( + self, text: list[str], prefix: str | None + ) -> dict[str, float]: + """ Get the eigenvalue statistics from the out file text - + Parameters ---------- text: list[str] output of read_file for out file prefix: str prefix for the eigStats section in the out file - + Returns ------- varsdict: dict[str, float] dictionary of eigenvalue statistics - ''' + """ varsdict = {} _prefix = "" - if not prefix is None: + if prefix is not None: _prefix = f"{prefix}." - line = find_key(f'Dumping \'{_prefix}eigStats\' ...', text) + line = find_key(f"Dumping '{_prefix}eigStats' ...", text) if line is None: - raise ValueError('Must run DFT job with "dump End EigStats" to get summary gap information!') - varsdict["Emin"] = float(text[line+1].split()[1]) * Ha_to_eV - varsdict["HOMO"] = float(text[line+2].split()[1]) * Ha_to_eV - varsdict["EFermi"] = float(text[line+3].split()[2]) * Ha_to_eV - varsdict["LUMO"] = float(text[line+4].split()[1]) * Ha_to_eV - varsdict["Emax"] = float(text[line+5].split()[1]) * Ha_to_eV - varsdict["Egap"] = float(text[line+6].split()[2]) * Ha_to_eV + raise ValueError( + 'Must run DFT job with "dump End EigStats" to get summary gap information!' + ) + varsdict["Emin"] = float(text[line + 1].split()[1]) * Ha_to_eV + varsdict["HOMO"] = float(text[line + 2].split()[1]) * Ha_to_eV + varsdict["EFermi"] = float(text[line + 3].split()[2]) * Ha_to_eV + varsdict["LUMO"] = float(text[line + 4].split()[1]) * Ha_to_eV + varsdict["Emax"] = float(text[line + 5].split()[1]) * Ha_to_eV + varsdict["Egap"] = float(text[line + 6].split()[2]) * Ha_to_eV return varsdict - - - def _set_eigvars(self, text:list[str]) -> None: - ''' + + def _set_eigvars(self, text: list[str]) -> None: + """ Set the eigenvalue statistics variables - + Parameters ---------- text: list[str] output of read_file for out file - ''' + """ eigstats = self._get_eigstats_varsdict(text, self.prefix) self.Emin = eigstats["Emin"] self.HOMO = eigstats["HOMO"] @@ -581,10 +606,9 @@ def _set_eigvars(self, text:list[str]) -> None: self.LUMO = eigstats["LUMO"] self.Emax = eigstats["Emax"] self.Egap = eigstats["Egap"] - - def _get_pp_type(self, text:list[str]) -> str: - ''' + def _get_pp_type(self, text: list[str]) -> str: + """ Get the pseudopotential type used in calculation Parameters @@ -593,10 +617,10 @@ def _get_pp_type(self, text:list[str]) -> str: output of read_file for out file Returns - ---------- + ------- pptype: str Pseudopotential library used - ''' + """ skey = "Reading pseudopotential file" line = find_key(skey, text) ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'") @@ -604,7 +628,7 @@ def _get_pp_type(self, text:list[str]) -> str: readable = ["GBRV", "SG15"] for _pptype in readable: if _pptype in ppfile_example: - if not pptype is None: + if pptype is not None: if ppfile_example.index(pptype) < ppfile_example.index(_pptype): pptype = _pptype else: @@ -612,63 +636,66 @@ def _get_pp_type(self, text:list[str]) -> str: else: pptype = _pptype if pptype is None: - raise ValueError(f"Could not determine pseudopotential type from file name {ppfile_example}") + raise ValueError( + f"Could not determine pseudopotential type from file name {ppfile_example}" + ) return pptype - - - def _set_pseudo_vars(self, text:list[str]) -> None: - ''' - Set the pseudopotential variables + + def _set_pseudo_vars(self, text: list[str]) -> None: + """ + Set the pseudopotential variables Parameters ---------- text: list[str] output of read_file for out file - ''' + """ self.pp_type = self._get_pp_type(text) if self.pp_type == "SG15": self._set_pseudo_vars_SG15(text) elif self.pp_type == "GBRV": self._set_pseudo_vars_GBRV(text) - - - def _set_pseudo_vars_SG15(self, text:list[str]) -> None: - ''' + + def _set_pseudo_vars_SG15(self, text: list[str]) -> None: + """ Set the pseudopotential variables for SG15 pseudopotentials Parameters ---------- text: list[str] output of read_file for out file - ''' - startline = find_key('---------- Setting up pseudopotentials ----------', text) - endline = find_first_range_key('Initialized ', text, startline = startline)[0] - lines = find_all_key('valence electrons', text) + """ + startline = find_key("---------- Setting up pseudopotentials ----------", text) + endline = find_first_range_key("Initialized ", text, startline=startline)[0] + lines = find_all_key("valence electrons", text) lines = [x for x in lines if x < endline and x > startline] atom_total_elec = [int(float(text[x].split()[0])) for x in lines] total_elec_dict = dict(zip(self.atom_types, atom_total_elec)) - element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements]) - element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements]) + element_total_electrons = np.array( + [total_elec_dict[x] for x in self.atom_elements] + ) + element_valence_electrons = np.array( + [atom_valence_electrons[x] for x in self.atom_elements] + ) element_semicore_electrons = element_total_electrons - element_valence_electrons self.total_electrons_uncharged = np.sum(element_total_electrons) self.valence_electrons_uncharged = np.sum(element_valence_electrons) self.semicore_electrons_uncharged = np.sum(element_semicore_electrons) self.semicore_electrons = self.semicore_electrons_uncharged - self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged + self.valence_electrons = ( + self.total_electrons - self.semicore_electrons + ) # accounts for if system is charged - - def _set_pseudo_vars_GBRV(self, text:list[str]) -> None: - ''' TODO: implement this method - ''' + def _set_pseudo_vars_GBRV(self, text: list[str]) -> None: + """TODO: implement this method""" self.total_electrons_uncharged = None self.valence_electrons_uncharged = None self.semicore_electrons_uncharged = None self.semicore_electrons = None self.valence_electrons = None - - def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]: - ''' + def _collect_settings_lines(self, text: list[str], start_flag: str) -> list[int]: + """ Collect the lines of settings from the out file text Parameters @@ -682,7 +709,7 @@ def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]: ------- lines: list[int] list of line numbers where settings occur - ''' + """ started = False lines = [] for i, line in enumerate(text): @@ -693,14 +720,13 @@ def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]: started = False elif start_flag in line: started = True - #lines.append(i) # we DONT want to do this + # lines.append(i) # we DONT want to do this elif len(lines): break return lines - - def _create_settings_dict(self, text:list[str], start_flag:str) -> dict: - ''' + def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: + """ Create a dictionary of settings from the out file text Parameters @@ -714,7 +740,7 @@ def _create_settings_dict(self, text:list[str], start_flag:str) -> dict: ------- settings_dict: dict dictionary of settings - ''' + """ lines = self._collect_settings_lines(text, start_flag) settings_dict = {} for line in lines: @@ -723,121 +749,122 @@ def _create_settings_dict(self, text:list[str], start_flag:str) -> dict: value = line_text_list[1] settings_dict[key] = value return settings_dict - - - def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings: - ''' + + def _get_settings_object( + self, text: list[str], settings_class: JMinSettings + ) -> JMinSettings: + """ Get the settings object from the out file text - + Parameters ---------- text: list[str] output of read_file for out file settings_class: JMinSettings settings class to create object from - + Returns ------- settings_obj: JMinSettings settings object - ''' + """ settings_dict = self._create_settings_dict(text, settings_class.start_flag) if len(settings_dict): settings_obj = settings_class(**settings_dict) else: settings_obj = None return settings_obj - - def _set_min_settings(self, text:list[str]) -> None: - ''' + def _set_min_settings(self, text: list[str]) -> None: + """ Set the settings objects from the out file text Parameters ---------- text: list[str] output of read_file for out file - ''' + """ self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) - self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic) + self.jsettings_electronic = self._get_settings_object( + text, JMinSettingsElectronic + ) self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) - - def _set_geomopt_vars(self, text:list[str]) -> None: - ''' + def _set_geomopt_vars(self, text: list[str]) -> None: + """ Set vars geom_opt and geom_opt_type for initializing self.jstrucs Parameters ---------- text: list[str] output of read_file for out file - ''' + """ if self.jsettings_ionic is None or self.jsettings_lattice is None: self._set_min_settings(text) - # if self.jsettings_ionic is None or self.jsettings_lattice is None: raise ValueError("Unknown issue in setting settings objects") + if self.jsettings_lattice.nIterations > 0: + self.geom_opt = True + self.geom_opt_type = "lattice" + elif self.jsettings_ionic.nIterations > 0: + self.geom_opt = True + self.geom_opt_type = "ionic" else: - if self.jsettings_lattice.nIterations > 0: - self.geom_opt = True - self.geom_opt_type = "lattice" - elif self.jsettings_ionic.nIterations > 0: - self.geom_opt = True - self.geom_opt_type = "ionic" - else: - self.geom_opt = False - self.geom_opt_type = "single point" - + self.geom_opt = False + self.geom_opt_type = "single point" - def _set_jstrucs(self, text:list[str]) -> None: - ''' + def _set_jstrucs(self, text: list[str]) -> None: + """ Set the JStructures object from the out file text Parameters ---------- text: list[str] output of read_file for out file - ''' + """ self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type) - def _set_orb_fillings(self) -> None: - ''' + """ Calculate and set HOMO and LUMO fillings - ''' + """ if self.broadening_type is not None: - self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi) - self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi) + self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling( + self.broadening_type, self.broadening, self.HOMO, self.EFermi + ) + self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling( + self.broadening_type, self.broadening, self.LUMO, self.EFermi + ) else: - self.HOMO_filling = (2 / self.Nspin) + self.HOMO_filling = 2 / self.Nspin self.LUMO_filling = 0 - - def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings? - ''' + def _set_fluid( + self, text: list[str] + ) -> None: # Is this redundant to the fluid settings? + """ Set the fluid class variable - + Parameters ---------- text: list[str] output of read_file for out file - ''' - line = find_first_range_key('fluid ', text) + """ + line = find_first_range_key("fluid ", text) self.fluid = text[line[0]].split()[1] - if self.fluid == 'None': + if self.fluid == "None": self.fluid = None - - def _set_total_electrons(self, text:str) -> None: - ''' + def _set_total_electrons(self, text: str) -> None: + """ Set the total_Electrons class variable Parameters ---------- text: list[str] output of read_file for out file - ''' + """ total_electrons = self.jstrucs[-1].elecMinData[-1].nElectrons self.total_electrons = total_electrons # lines = find_all_key('nElectrons', text) @@ -846,61 +873,61 @@ def _set_total_electrons(self, text:str) -> None: # else: # idx = 1 #nElectrons was not printed in scf iterations then # self.total_electrons = float(text[lines[-1]].split()[idx]) - def _set_Nbands(self, text: list[str]) -> None: - ''' + """ Set the Nbands class variable Parameters ---------- text: list[str] output of read_file for out file - ''' - lines = find_all_key('elec-n-bands', text) + """ + lines = find_all_key("elec-n-bands", text) line = lines[0] nbands = int(text[line].strip().split()[-1].strip()) self.Nbands = nbands - def _set_atom_vars(self, text: list[str]) -> None: - ''' + """ Set the atom variables - + Parameters ---------- text: list[str] - output of read_file for out file''' - startline = find_key('Input parsed successfully', text) - endline = find_key('---------- Initializing the Grid ----------', text) - lines = find_first_range_key('ion ', text, startline = startline, endline = endline) + output of read_file for out file + """ + startline = find_key("Input parsed successfully", text) + endline = find_key("---------- Initializing the Grid ----------", text) + lines = find_first_range_key("ion ", text, startline=startline, endline=endline) atom_elements = [text[x].split()[1] for x in lines] self.Nat = len(atom_elements) atom_coords = [text[x].split()[2:5] for x in lines] - self.atom_coords_initial = np.array(atom_coords, dtype = float) + self.atom_coords_initial = np.array(atom_coords, dtype=float) atom_types = [] for x in atom_elements: - if not x in atom_types: + if x not in atom_types: atom_types.append(x) self.atom_elements = atom_elements mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements] self.atom_types = atom_types - line = find_key('# Ionic positions in', text) + 1 - coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float) + line = find_key("# Ionic positions in", text) + 1 + coords = np.array( + [text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype=float + ) self.atom_coords_final = coords self.atom_coords = self.atom_coords_final.copy() - def _set_lattice_vars(self, text: list[str]) -> None: - ''' + """ Set the lattice variables - + Parameters ---------- text: list[str] output of read_file for out file - ''' + """ self.lattice_initial = self.jstrucs[0].lattice.matrix self.lattice_final = self.jstrucs[-1].lattice.matrix self.lattice = self.lattice_final.copy() @@ -917,82 +944,82 @@ def _set_lattice_vars(self, text: list[str]) -> None: # self.lattice = lattice_final.copy() # else: # self.lattice = lattice_initial.copy() - self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5 - + self.a, self.b, self.c = np.sum(self.lattice**2, axis=1) ** 0.5 def _set_ecomponents(self, text: list[str]) -> None: - ''' + """ Set the energy components dictionary - + Parameters ---------- text: list[str] output of read_file for out file - ''' + """ line = find_key("# Energy components:", text) self.Ecomponents = self._read_ecomponents(line, text) - def calculate_filling(self, broadening_type, broadening, eig, EFermi): - #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently + # most broadening implementations do not have the denominator factor of 2, but JDFTx does currently # remove if use this for other code outfile reading x = (eig - EFermi) / (2.0 * broadening) - if broadening_type == 'Fermi': + if broadening_type == "Fermi": filling = 0.5 * (1 - np.tanh(x)) - elif broadening_type == 'Gauss': + elif broadening_type == "Gauss": filling = 0.5 * (1 - math.erf(x)) - elif broadening_type == 'MP1': + elif broadening_type == "MP1": filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) - elif broadening_type == 'Cold': - filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5 + elif broadening_type == "Cold": + filling = ( + 0.5 * (1 - math.erf(x + 0.5**0.5)) + + np.exp(-1 * (x + 0.5**0.5) ** 2) / (2 * np.pi) ** 0.5 + ) else: - raise NotImplementedError('Have not added other broadening types') + raise NotImplementedError("Have not added other broadening types") return filling - def _determine_is_metal(self) -> bool: - ''' + """ Determine if the system is a metal based on the fillings of HOMO and LUMO Returns - -------- + ------- is_metal: bool True if system is metallic - ''' + """ TOL_PARTIAL = 0.01 is_metal = True - if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL: + if ( + self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) + and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL + ): is_metal = False return is_metal - def check_solvation(self) -> bool: - ''' + """ Check if calculation used implicit solvation - + Returns - -------- + ------- has_solvation: bool True if calculation used implicit solvation - ''' + """ has_solvation = self.fluid is not None return has_solvation - def write(): - #don't need a write method since will never do that - return NotImplementedError('There is no need to write a JDFTx out file') - + # don't need a write method since will never do that + return NotImplementedError("There is no need to write a JDFTx out file") def _build_trajectory(self, text): - ''' + """ Builds the trajectory lists and sets the instance attributes. - - ''' + + """ # Needs to handle LatticeMinimize and IonicMinimize steps in one run # can do this by checking if lattice vectors block is present and if - # so adding it to the lists. If it isn't present, copy the last + # so adding it to the lists. If it isn't present, copy the last # lattice from the list. # initialize lattice list with starting lattice and remove it # from the list after iterating through all the optimization steps @@ -1001,64 +1028,87 @@ def _build_trajectory(self, text): trajectory_forces = [] trajectory_ecomponents = [] - ion_lines = find_first_range_key('# Ionic positions in', text) - force_lines = find_first_range_key('# Forces in', text) - ecomp_lines = find_first_range_key('# Energy components:', text) + ion_lines = find_first_range_key("# Ionic positions in", text) + force_lines = find_first_range_key("# Forces in", text) + ecomp_lines = find_first_range_key("# Energy components:", text) # print(ion_lines, force_lines, ecomp_lines) - for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): - coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) - forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) + for iline, ion_line, force_line, ecomp_line in enumerate( + zip(ion_lines, force_lines, ecomp_lines) + ): + coords = np.array( + [ + text[i].split()[2:5] + for i in range(ion_line + 1, ion_line + self.Nat + 1) + ], + dtype=float, + ) + forces = np.array( + [ + text[i].split()[2:5] + for i in range(force_line + 1, force_line + self.Nat + 1) + ], + dtype=float, + ) ecomp = self._read_ecomponents(ecomp_line, text) - lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) - if len(lattice_lines) == 0: # if no lattice lines found, append last lattice + lattice_lines = find_first_range_key( + "# Lattice vectors:", + text, + startline=ion_line, + endline=ion_lines[iline - 1], + ) + if ( + len(lattice_lines) == 0 + ): # if no lattice lines found, append last lattice trajectory_lattice.append(trajectory_lattice[-1]) else: line = lattice_lines[0] - trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) + trajectory_lattice.append( + np.array( + [x.split()[1:4] for x in text[(line + 1) : (line + 4)]], + dtype=float, + ).T + / ang_to_bohr + ) trajectory_positions.append(coords) trajectory_forces.append(forces) trajectory_ecomponents.append(ecomp) - trajectory_lattice = trajectory_lattice[1:] # remove starting lattice + trajectory_lattice = trajectory_lattice[1:] # remove starting lattice self.trajectory_positions = trajectory_positions self.trajectory_lattice = trajectory_lattice self.trajectory_forces = trajectory_forces self.trajectory_ecomponents = trajectory_ecomponents - - def _read_ecomponents(self, line:int, text:str) -> dict: - ''' + def _read_ecomponents(self, line: int, text: str) -> dict: + """ Read the energy components from the out file text - + Parameters ---------- line: int line number where energy components are found text: list[str] output of read_file for out file - + Returns ------- Ecomponents: dict dictionary of energy components - ''' + """ Ecomponents = {} if self.is_gc == True: final_E_type = "G" else: final_E_type = "F" - for tmp_line in text[line+1:]: + for tmp_line in text[line + 1 :]: chars = tmp_line.strip().split() if tmp_line.startswith("--"): continue E_type = chars[0] Energy = float(chars[-1]) * Ha_to_eV - Ecomponents.update({E_type:Energy}) + Ecomponents.update({E_type: Energy}) if E_type == final_E_type: return Ecomponents - - - def to_dict(self) -> dict: # convert dataclass to dictionary representation diff --git a/src/atomate2/jdftx/io/JEiter.py b/src/atomate2/jdftx/io/JEiter.py index daef0bfa7b..d8e78e93f9 100644 --- a/src/atomate2/jdftx/io/JEiter.py +++ b/src/atomate2/jdftx/io/JEiter.py @@ -1,36 +1,33 @@ from pymatgen.core.units import Ha_to_eV -class JEiter(): - ''' +class JEiter: + """ Class object for storing logged electronic minimization data for a single SCF step - ''' + """ + iter_type: str = None etype: str = None - # iter: int = None E: float = None grad_K: float = None alpha: float = None linmin: float = None t_s: float = None - # mu: float = None nElectrons: float = None abs_magneticMoment: float = None tot_magneticMoment: float = None subspaceRotationAdjust: float = None - # converged: bool = False converged_reason: str = None - @classmethod def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): - ''' + """ Create a JEiter object from a list of lines of text from a JDFTx out file corresponding to a single SCF step - Parameters: + Parameters ---------- lines_collect: list[str] A list of lines of text from a JDFTx out file corresponding to a single SCF step @@ -38,7 +35,7 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st The type of electronic minimization step etype: str The type of energy component - ''' + """ instance = cls() instance.iter_type = iter_type instance.etype = etype @@ -53,36 +50,35 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st return instance def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - Parameters: + Parameters ---------- i: int The index of the line in the text slice - line_text: str + line_text: str A line of text from a JDFTx out file _iter_flag: str The flag that indicates the start of a log message for a JDFTx optimization step - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = _iter_flag in line_text return is_line def read_iter_line(self, line_text: str) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file containing the electronic minimization data - ''' - + """ self.iter = self._get_colon_var_t1(line_text, "Iter: ") self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") @@ -90,136 +86,131 @@ def read_iter_line(self, line_text: str) -> None: self.linmin = self._get_colon_var_t1(line_text, "linmin: ") self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") - def is_fillings_line(self, i: int, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - Parameters: + Parameters ---------- i: int The index of the line in the text slice line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "FillingsUpdate" in line_text return is_line - def read_fillings_line(self, fillings_line: str) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Parameters: + Parameters ---------- fillings_line: str A line of text from a JDFTx out file containing the electronic minimization data - ''' + """ assert "FillingsUpdate:" in fillings_line self.set_mu(fillings_line) self.set_nElectrons(fillings_line) if "magneticMoment" in fillings_line: self.set_magdata(fillings_line) - def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - Parameters: + Parameters ---------- i: int The index of the line in the text slice line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "SubspaceRotationAdjust" in line_text return is_line - def read_subspaceadjust_line(self, line_text: str) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file containing the electronic minimization data - ''' - self.subspaceRotationAdjust = self._get_colon_var_t1(line_text, "SubspaceRotationAdjust: set factor to") - - + """ + self.subspaceRotationAdjust = self._get_colon_var_t1( + line_text, "SubspaceRotationAdjust: set factor to" + ) def set_magdata(self, fillings_line: str) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Parameters: + Parameters ---------- fillings_line: str A line of text from a JDFTx out file containing the electronic minimization data - ''' - _fillings_line = fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() + """ + _fillings_line = ( + fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() + ) self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") - def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: - ''' + """ Reads a float from an elec minimization line assuming value appears as "... lkey value ..." - Parameters: + Parameters ---------- linetext: str A line of text from a JDFTx out file lkey: str The key to search for in the line of text - Returns: + Returns ------- - colon_var: float | None + colon_var: float | None The float value found in the line of text - ''' + """ colon_var = None if lkey in linetext: colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) return colon_var - def set_mu(self, fillings_line: str) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Parameters: + Parameters ---------- fillings_line: str A line of text from a JDFTx out file containing the electronic minimization data - ''' + """ self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV - def set_nElectrons(self, fillings_line: str) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - Parameters: + Parameters ---------- fillings_line: str A line of text from a JDFTx out file containing the electronic minimization data - ''' + """ self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") def deletme(): - print("deleteme") \ No newline at end of file + print("deleteme") diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py index 395b2a044d..9c511de9df 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/JEiters.py @@ -1,12 +1,12 @@ from atomate2.jdftx.io.JEiter import JEiter - class JEiters(list): - ''' + """ Class object for collecting and storing a series of SCF steps done between geometric optimization steps - ''' + """ + iter_type: str = None etype: str = None _iter_flag: str = None @@ -14,11 +14,13 @@ class JEiters(list): converged_Reason: str = None @classmethod - def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F"): - ''' + def from_text_slice( + cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F" + ): + """ Create a JEiters object from a slice of an out file's text corresponding to a series of SCF steps - Parameters: + Parameters ---------- text_slice : list[str] A slice of text from a JDFTx out file corresponding to a series of SCF steps @@ -26,7 +28,7 @@ def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", The type of electronic minimization step etype: str The type of energy component - ''' + """ super().__init__([]) instance = cls() instance._iter_flag = f"{iter_type}: Iter:" @@ -35,23 +37,26 @@ def from_text_slice(cls, text_slice: list[str], iter_type: str = "ElecMinimize", instance.parse_text_slice(text_slice) return instance - def parse_text_slice(self, text_slice: list[str]) -> None: - ''' + """ Parses a slice of text from a JDFTx out file corresponding to a series of SCF steps - Parameters: + Parameters ---------- text_slice: list[str] A slice of text from a JDFTx out file corresponding to a series of SCF steps - ''' + """ lines_collect = [] _iter_flag = f"{self.iter_type}: Iter:" for line_text in text_slice: if len(line_text.strip()): lines_collect.append(line_text) if _iter_flag in line_text: - self.append(JEiter._from_lines_collect(lines_collect, self.iter_type, self.etype)) + self.append( + JEiter._from_lines_collect( + lines_collect, self.iter_type, self.etype + ) + ) lines_collect = [] else: break @@ -59,49 +64,46 @@ def parse_text_slice(self, text_slice: list[str]) -> None: self.parse_ending_lines(lines_collect) lines_collect = [] - def parse_ending_lines(self, ending_lines: list[str]) -> None: - ''' + """ Parses the ending lines of text from a JDFTx out file corresponding to a series of SCF steps - Parameters: + Parameters ---------- ending_lines: list[str] The ending lines of text from a JDFTx out file corresponding to a series of SCF steps - ''' + """ for i, line in enumerate(ending_lines): if self.is_converged_line(i, line): self.read_converged_line(line) - def is_converged_line(self, i: int, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message about convergence for a JDFTx optimization step - Parameters: + Parameters ---------- i: int The index of the line in the text slice line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message about convergence for a JDFTx optimization step - ''' + """ is_line = f"{self.iter_type}: Converged" in line_text return is_line - def read_converged_line(self, line_text: str) -> None: - ''' + """ Reads the convergence message from a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file containing a message about convergence for a JDFTx optimization step - ''' + """ self.converged = True - self.converged_reason = line_text.split("(")[1].split(")")[0].strip() \ No newline at end of file + self.converged_reason = line_text.split("(")[1].split(")")[0].strip() diff --git a/src/atomate2/jdftx/io/JMinSettings.py b/src/atomate2/jdftx/io/JMinSettings.py index 4f08a7037a..944a27f4c3 100644 --- a/src/atomate2/jdftx/io/JMinSettings.py +++ b/src/atomate2/jdftx/io/JMinSettings.py @@ -1,11 +1,13 @@ from dataclasses import dataclass from typing import Callable, Optional, Union + @dataclass -class JMinSettings(): - ''' +class JMinSettings: + """ A class for storing generic minimization settings read from a JDFTx out file - ''' + """ + dirUpdateScheme: str = None linminMethod: str = None nIterations: int = None @@ -23,15 +25,28 @@ class JMinSettings(): wolfeGradient: float = None fdTest: bool = None maxThreshold: bool = None - # start_flag: str = None - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): + def __init__( + self, + dirUpdateScheme: str = None, + linminMethod: str = None, + nIterations: int = None, + history: int = None, + knormThreshold: float = None, + energyDiffThreshold: float = None, + nEnergyDiff: int = None, + alphaTstart: float = None, + alphaTmin: float = None, + updateTestStepSize: bool = None, + alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, + nAlphaAdjustMax: int = None, + wolfeEnergy: float = None, + wolfeGradient: float = None, + fdTest: bool = None, + maxThreshold: bool = None, + ): self.dirUpdateScheme = self._assign_type(dirUpdateScheme, str) self.linminMethod = self._assign_type(linminMethod, str) self.nIterations = self._assign_type(nIterations, int) @@ -50,104 +65,205 @@ def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, self.fdTest = self._assign_type(fdTest, bool) self.maxThreshold = self._assign_type(maxThreshold, bool) - def _assign_type(self, val: Optional[str], val_type: Callable[[str], Union[float, int, str]]) -> Optional[Union[float, int, str]]: + def _assign_type( + self, val: Optional[str], val_type: Callable[[str], Union[float, int, str]] + ) -> Optional[Union[float, int, str]]: if val is None: return None - else: - return val_type(val) + return val_type(val) @dataclass class JMinSettingsElectronic(JMinSettings): - ''' + """ A class for storing lattice minimization settings read from a JDFTx out file - ''' + """ start_flag: str = "electronic-minimize" - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest, maxThreshold=maxThreshold) + def __init__( + self, + dirUpdateScheme: str = None, + linminMethod: str = None, + nIterations: int = None, + history: int = None, + knormThreshold: float = None, + energyDiffThreshold: float = None, + nEnergyDiff: int = None, + alphaTstart: float = None, + alphaTmin: float = None, + updateTestStepSize: bool = None, + alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, + nAlphaAdjustMax: int = None, + wolfeEnergy: float = None, + wolfeGradient: float = None, + fdTest: bool = None, + maxThreshold: bool = None, + ): + super().__init__( + dirUpdateScheme=dirUpdateScheme, + linminMethod=linminMethod, + nIterations=nIterations, + history=history, + knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, + nEnergyDiff=nEnergyDiff, + alphaTstart=alphaTstart, + alphaTmin=alphaTmin, + updateTestStepSize=updateTestStepSize, + alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, + nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergy=wolfeEnergy, + wolfeGradient=wolfeGradient, + fdTest=fdTest, + maxThreshold=maxThreshold, + ) @dataclass class JMinSettingsFluid(JMinSettings): - ''' + """ A class for storing lattice minimization settings read from a JDFTx out file - ''' + """ start_flag: str = "fluid-minimize" - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest, maxThreshold=maxThreshold) + def __init__( + self, + dirUpdateScheme: str = None, + linminMethod: str = None, + nIterations: int = None, + history: int = None, + knormThreshold: float = None, + energyDiffThreshold: float = None, + nEnergyDiff: int = None, + alphaTstart: float = None, + alphaTmin: float = None, + updateTestStepSize: bool = None, + alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, + nAlphaAdjustMax: int = None, + wolfeEnergy: float = None, + wolfeGradient: float = None, + fdTest: bool = None, + maxThreshold: bool = None, + ): + super().__init__( + dirUpdateScheme=dirUpdateScheme, + linminMethod=linminMethod, + nIterations=nIterations, + history=history, + knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, + nEnergyDiff=nEnergyDiff, + alphaTstart=alphaTstart, + alphaTmin=alphaTmin, + updateTestStepSize=updateTestStepSize, + alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, + nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergy=wolfeEnergy, + wolfeGradient=wolfeGradient, + fdTest=fdTest, + maxThreshold=maxThreshold, + ) @dataclass class JMinSettingsLattice(JMinSettings): - ''' + """ A class for storing lattice minimization settings read from a JDFTx out file - ''' + """ start_flag: str = "lattice-minimize" - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest, maxThreshold=maxThreshold) + def __init__( + self, + dirUpdateScheme: str = None, + linminMethod: str = None, + nIterations: int = None, + history: int = None, + knormThreshold: float = None, + energyDiffThreshold: float = None, + nEnergyDiff: int = None, + alphaTstart: float = None, + alphaTmin: float = None, + updateTestStepSize: bool = None, + alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, + nAlphaAdjustMax: int = None, + wolfeEnergy: float = None, + wolfeGradient: float = None, + fdTest: bool = None, + maxThreshold: bool = None, + ): + super().__init__( + dirUpdateScheme=dirUpdateScheme, + linminMethod=linminMethod, + nIterations=nIterations, + history=history, + knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, + nEnergyDiff=nEnergyDiff, + alphaTstart=alphaTstart, + alphaTmin=alphaTmin, + updateTestStepSize=updateTestStepSize, + alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, + nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergy=wolfeEnergy, + wolfeGradient=wolfeGradient, + fdTest=fdTest, + maxThreshold=maxThreshold, + ) @dataclass class JMinSettingsIonic(JMinSettings): - ''' + """ A class for storing ionic minimization settings read from a JDFTx out file - ''' + """ start_flag: str = "ionic-minimize" - - def __init__(self, dirUpdateScheme: str = None, linminMethod: str = None, - nIterations: int = None, history: int = None, knormThreshold: float = None, - energyDiffThreshold: float = None, nEnergyDiff: int = None, alphaTstart: float = None, - alphaTmin: float = None, updateTestStepSize: bool = None, alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, nAlphaAdjustMax: int = None, wolfeEnergy: float = None, - wolfeGradient: float = None, fdTest: bool = None, maxThreshold: bool = None): - super().__init__(dirUpdateScheme=dirUpdateScheme, linminMethod=linminMethod, - nIterations=nIterations, history=history, knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, nEnergyDiff=nEnergyDiff, alphaTstart=alphaTstart, - alphaTmin=alphaTmin, updateTestStepSize=updateTestStepSize, alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, wolfeGradient=wolfeGradient, - fdTest=fdTest, maxThreshold=maxThreshold) \ No newline at end of file + def __init__( + self, + dirUpdateScheme: str = None, + linminMethod: str = None, + nIterations: int = None, + history: int = None, + knormThreshold: float = None, + energyDiffThreshold: float = None, + nEnergyDiff: int = None, + alphaTstart: float = None, + alphaTmin: float = None, + updateTestStepSize: bool = None, + alphaTreduceFactor: float = None, + alphaTincreaseFactor: float = None, + nAlphaAdjustMax: int = None, + wolfeEnergy: float = None, + wolfeGradient: float = None, + fdTest: bool = None, + maxThreshold: bool = None, + ): + super().__init__( + dirUpdateScheme=dirUpdateScheme, + linminMethod=linminMethod, + nIterations=nIterations, + history=history, + knormThreshold=knormThreshold, + energyDiffThreshold=energyDiffThreshold, + nEnergyDiff=nEnergyDiff, + alphaTstart=alphaTstart, + alphaTmin=alphaTmin, + updateTestStepSize=updateTestStepSize, + alphaTreduceFactor=alphaTreduceFactor, + alphaTincreaseFactor=alphaTincreaseFactor, + nAlphaAdjustMax=nAlphaAdjustMax, + wolfeEnergy=wolfeEnergy, + wolfeGradient=wolfeGradient, + fdTest=fdTest, + maxThreshold=maxThreshold, + ) diff --git a/src/atomate2/jdftx/io/JOutStructure.py b/src/atomate2/jdftx/io/JOutStructure.py index 99f7e48fdc..3e35196f0f 100644 --- a/src/atomate2/jdftx/io/JOutStructure.py +++ b/src/atomate2/jdftx/io/JOutStructure.py @@ -1,52 +1,73 @@ -from atomate2.jdftx.io.JEiters import JEiters -from pymatgen.core.units import bohr_to_ang, Ha_to_eV -from pymatgen.core.structure import Structure, Lattice from dataclasses import dataclass -from typing import Optional, List + import numpy as np +from pymatgen.core.structure import Lattice, Structure +from pymatgen.core.units import Ha_to_eV, bohr_to_ang + +from atomate2.jdftx.io.JEiters import JEiters @dataclass class JOutStructure(Structure): - ''' + """ A mutant of the pymatgen Structure class for flexiblity in holding JDFTx optimization data - ''' + """ + iter_type: str = None etype: str = None eiter_type: str = None emin_flag: str = None - # Ecomponents: dict = None elecMinData: JEiters = None stress: np.ndarray = None strain: np.ndarray = None - # iter: int = None E: float = None grad_K: float = None alpha: float = None linmin: float = None t_s: float = None - # geom_converged: bool = False geom_converged_reason: str = None - # - line_types = ["emin", "lattice", "strain", "stress", "posns", "forces", "ecomp", "lowdin", "opt"] - - def __init__(self, lattice: np.ndarray, species: list[str], coords: list[np.ndarray], site_properties: dict[str, list]): - super().__init__(lattice=lattice, species=species, coords=coords, site_properties=site_properties) - + line_types = [ + "emin", + "lattice", + "strain", + "stress", + "posns", + "forces", + "ecomp", + "lowdin", + "opt", + ] + + def __init__( + self, + lattice: np.ndarray, + species: list[str], + coords: list[np.ndarray], + site_properties: dict[str, list], + ): + super().__init__( + lattice=lattice, + species=species, + coords=coords, + site_properties=site_properties, + ) @classmethod - def from_text_slice(cls, text_slice: list[str], - eiter_type: str = "ElecMinimize", - iter_type: str = "IonicMinimize", - emin_flag: str = "---- Electronic minimization -------"): - ''' + def from_text_slice( + cls, + text_slice: list[str], + eiter_type: str = "ElecMinimize", + iter_type: str = "IonicMinimize", + emin_flag: str = "---- Electronic minimization -------", + ): + """ Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization - Parameters: + Parameters ---------- text_slice: list[str] A slice of text from a JDFTx out file corresponding to a single optimization step / SCF cycle @@ -56,23 +77,23 @@ def from_text_slice(cls, text_slice: list[str], The type of optimization step emin_flag: str The flag that indicates the start of a log message for a JDFTx optimization step - ''' - + """ # instance = super.__init__(lattice=np.eye(3), species=[], coords=[], site_properties={}) instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) - if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + if iter_type not in ["IonicMinimize", "LatticeMinimize"]: iter_type = instance.correct_iter_type(iter_type) instance.eiter_type = eiter_type instance.iter_type = iter_type instance.emin_flag = emin_flag - # line_collections = instance.init_line_collections() for i, line in enumerate(text_slice): read_line = False for line_type in line_collections: sdict = line_collections[line_type] if sdict["collecting"]: - lines, collecting, collected = instance.collect_generic_line(line, sdict["lines"]) + lines, collecting, collected = instance.collect_generic_line( + line, sdict["lines"] + ) sdict["lines"] = lines sdict["collecting"] = collecting sdict["collected"] = collected @@ -104,20 +125,20 @@ def from_text_slice(cls, text_slice: list[str], return instance def correct_iter_type(self, iter_type: str | None) -> str | None: - ''' + """ Corrects the iter_type string to match the JDFTx convention - - Parameters: + + Parameters ---------- iter_type: The type of optimization step - - Returns: + + Returns ------- iter_type: str | None The corrected type of optimization step - ''' - if not iter_type is None: + """ + if iter_type is not None: if "lattice" in iter_type.lower(): iter_type = "LatticeMinimize" elif "ionic" in iter_type.lower(): @@ -125,191 +146,185 @@ def correct_iter_type(self, iter_type: str | None) -> str | None: else: iter_type = None return iter_type - def init_line_collections(self) -> dict: - #TODO: Move line_collections to be used as a class variable - ''' + # TODO: Move line_collections to be used as a class variable + """ Initializes a dictionary of line collections for each type of line in a JDFTx out file - Returns: + Returns ------- line_collections: dict A dictionary of line collections for each type of line in a JDFTx out file - ''' + """ line_collections = {} for line_type in self.line_types: - line_collections[line_type] = {"lines": [], - "collecting": False, - "collected": False} + line_collections[line_type] = { + "lines": [], + "collecting": False, + "collected": False, + } return line_collections - - + def is_emin_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = self.emin_flag in line_text return is_line - def parse_emin_lines(self, emin_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file - - Parameters: + + Parameters ---------- emin_lines: list[str] A list of lines of text from a JDFTx out file containing the electronic minimization data - ''' + """ if len(emin_lines): - self.elecMinData = JEiters.from_text_slice(emin_lines, iter_type=self.eiter_type, etype=self.etype) - + self.elecMinData = JEiters.from_text_slice( + emin_lines, iter_type=self.eiter_type, etype=self.etype + ) def is_lattice_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "# Lattice vectors:" in line_text return is_line - - + def parse_lattice_lines(self, lattice_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the lattice vectors of a JDFTx out file - - Parameters: + + Parameters ---------- lattice_lines: list[str] A list of lines of text from a JDFTx out file containing the lattice vectors - ''' + """ R = None if len(lattice_lines): R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) R = R.T * bohr_to_ang self.lattice = Lattice(R) - def is_strain_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "# Strain tensor in" in line_text return is_line - - + def parse_strain_lines(self, strain_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the strain tensor of a JDFTx out file - - Parameters: + + Parameters ---------- strain_lines: list[str] A list of lines of text from a JDFTx out file containing the strain tensor - ''' + """ ST = None if len(strain_lines): ST = self._bracket_num_list_str_of_3x3_to_nparray(strain_lines, i_start=1) - ST = ST.T * 1 # Conversion factor? + ST = ST.T * 1 # Conversion factor? self.strain = ST - def is_stress_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "# Stress tensor in" in line_text return is_line - def parse_stress_lines(self, stress_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the stress tensor of a JDFTx out file - Parameters: + Parameters ---------- stress_lines: list[str] A list of lines of text from a JDFTx out file containing the stress tensor - ''' + """ ST = None if len(stress_lines): ST = self._bracket_num_list_str_of_3x3_to_nparray(stress_lines, i_start=1) - ST = ST.T * 1 # Conversion factor? + ST = ST.T * 1 # Conversion factor? self.stress = ST - - + def is_posns_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file containing the positions of atoms - Returns: + Returns + ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "# Ionic positions" in line_text return is_line - - + def parse_posns_lines(self, posns_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the positions of a JDFTx out file - - Parameters: + + Parameters ---------- posns_lines: list[str] A list of lines of text from a JDFTx out file - ''' + """ nAtoms = len(posns_lines) - 1 coords_type = posns_lines[0].split("positions in")[1].strip().split()[0].strip() posns = [] names = [] for i in range(nAtoms): - line = posns_lines[i+1] + line = posns_lines[i + 1] name = line.split()[1].strip() posn = np.array([float(x.strip()) for x in line.split()[2:5]]) names.append(name) @@ -322,79 +337,77 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: for i in range(nAtoms): self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) - def is_forces_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "# Forces in" in line_text return is_line - - + def parse_forces_lines(self, forces_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the forces of a JDFTx out file - - Parameters: + + Parameters ---------- forces_lines: list[str] A list of lines of text from a JDFTx out file containing the forces - ''' + """ nAtoms = len(forces_lines) - 1 coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0].strip() forces = [] for i in range(nAtoms): - line = forces_lines[i+1] + line = forces_lines[i + 1] force = np.array([float(x.strip()) for x in line.split()[2:5]]) forces.append(force) forces = np.array(forces) if coords_type.lower() != "cartesian": - forces = np.dot(forces, self.lattice.matrix) # TODO: Double check this conversion + forces = np.dot( + forces, self.lattice.matrix + ) # TODO: Double check this conversion # (since self.cell is in Ang, and I need the forces in eV/ang, how # would you convert forces from direct coordinates into cartesian?) else: - forces *= 1/bohr_to_ang + forces *= 1 / bohr_to_ang forces *= Ha_to_eV self.forces = forces - def is_ecomp_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' + """ is_line = "# Energy components" in line_text return is_line - - + def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the energy components of a JDFTx out file - - Parameters: + + Parameters ---------- ecomp_lines: list[str] A list of lines of text from a JDFTx out file - ''' + """ self.Ecomponents = {} for line in ecomp_lines: if " = " in line: @@ -405,34 +418,32 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: if self.etype is None: self.etype = key - def is_lowdin_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a Lowdin population analysis in a JDFTx out file - ''' + """ is_line = "#--- Lowdin population analysis ---" in line_text return is_line - - + def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to a Lowdin population analysis in a JDFTx out file - - Parameters: + + Parameters ---------- lowdin_lines: list[str] A list of lines of text from a JDFTx out file - ''' + """ charges_dict = {} moments_dict = {} for line in lowdin_lines: @@ -458,109 +469,106 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: self.charges = charges self.magnetic_moments = moments - def is_charges_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file - - Returns: + + Returns ------- is_line: bool True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population - ''' + """ is_line = "oxidation-state" in line_text return is_line - - + def is_moments_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population - ''' + """ is_line = "magnetic-moments" in line_text return is_line - - def parse_lowdin_line(self, lowdin_line: str, lowdin_dict: dict[str, float]) -> dict[str, float]: - ''' + def parse_lowdin_line( + self, lowdin_line: str, lowdin_dict: dict[str, float] + ) -> dict[str, float]: + """ Parses a line of text from a JDFTx out file corresponding to a Lowdin population analysis - - Parameters: + + Parameters ---------- lowdin_line: str A line of text from a JDFTx out file lowdin_dict: dict[str, float] A dictionary of Lowdin population analysis data - Returns: + Returns ------- lowdin_dict: dict[str, float] A dictionary of Lowdin population analysis data - ''' + """ tokens = [v.strip() for v in lowdin_line.strip().split()] name = tokens[2] vals = [float(x) for x in tokens[3:]] lowdin_dict[name] = vals return lowdin_dict - - + def is_opt_start_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the start of a log message for a JDFTx optimization step - ''' - is_line = f"{self.iter_type}:" in line_text and f"Iter:" in line_text + """ + is_line = f"{self.iter_type}:" in line_text and "Iter:" in line_text return is_line - + def is_opt_conv_line(self, line_text: str) -> bool: - ''' + """ Returns True if the line_text is the end of a JDFTx optimization step - - Parameters: + + Parameters ---------- line_text: str A line of text from a JDFTx out file - Returns: + Returns ------- is_line: bool True if the line_text is the end of a JDFTx optimization step - ''' + """ is_line = f"{self.iter_type}: Converged" in line_text - - + def parse_opt_lines(self, opt_lines: list[str]) -> None: - ''' + """ Parses the lines of text corresponding to the optimization step of a JDFTx out file - Parameters: + Parameters ---------- opt_lines: list[str] A list of lines of text from a JDFTx out file - ''' + """ if len(opt_lines): for line in opt_lines: if self.is_opt_start_line(line): @@ -578,64 +586,65 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: self.t_s = t_s elif self.is_opt_conv_line(line): self.geom_converged = True - self.geom_converged_reason = line.split("(")[1].split(")")[0].strip() + self.geom_converged_reason = ( + line.split("(")[1].split(")")[0].strip() + ) - def is_generic_start_line(self, line_text: str, line_type: str) -> bool: # I am choosing to map line_type to a function this way because # I've had horrible experiences with storing functions in dictionaries # in the past - ''' + """ Returns True if the line_text is the start of a section of the JDFTx out file corresponding to the line_type - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file line_type: str The type of line to check for - Returns: + Returns ------- is_line: bool True if the line_text is the start of a section of the JDFTx out file - ''' + """ if line_type == "lowdin": return self.is_lowdin_start_line(line_text) - elif line_type == "opt": + if line_type == "opt": return self.is_opt_start_line(line_text) - elif line_type == "ecomp": + if line_type == "ecomp": return self.is_ecomp_start_line(line_text) - elif line_type == "forces": + if line_type == "forces": return self.is_forces_start_line(line_text) - elif line_type == "posns": + if line_type == "posns": return self.is_posns_start_line(line_text) - elif line_type == "stress": + if line_type == "stress": return self.is_stress_start_line(line_text) - elif line_type == "strain": + if line_type == "strain": return self.is_strain_start_line(line_text) - elif line_type == "lattice": + if line_type == "lattice": return self.is_lattice_start_line(line_text) - elif line_type == "emin": + if line_type == "emin": return self.is_emin_start_line(line_text) - else: - raise ValueError(f"Unrecognized line type {line_type}") + raise ValueError(f"Unrecognized line type {line_type}") - - def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tuple[list[str], bool, bool]: - ''' + def collect_generic_line( + self, line_text: str, generic_lines: list[str] + ) -> tuple[list[str], bool, bool]: + """ Collects a line of text into a list of lines if the line is not empty, and otherwise updates the collecting and collected flags - Parameters: + Parameters ---------- line_text: str A line of text from a JDFTx out file generic_lines: list[str] A list of lines of text of the same type - Returns: + Returns ------- generic_lines: list[str] A list of lines of text of the same type @@ -643,7 +652,7 @@ def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tupl True if the line_text is not empty collected: bool True if the line_text is empty (end of section) - ''' + """ collecting = True collected = False if not len(line_text.strip()): @@ -652,56 +661,54 @@ def collect_generic_line(self, line_text: str, generic_lines: list[str]) -> tupl else: generic_lines.append(line_text) return generic_lines, collecting, collected - - + def _bracket_num_list_str_of_3_to_nparray(self, line: str) -> np.ndarray: - ''' + """ Converts a string of the form "[ x y z ]" to a 3x1 numpy array - Parameters: + Parameters ---------- line: str A string of the form "[ x y z ]" - ''' + """ return np.array([float(x) for x in line.split()[1:-1]]) - - - def _bracket_num_list_str_of_3x3_to_nparray(self, lines: list[str], i_start=0) -> np.ndarray: - ''' + + def _bracket_num_list_str_of_3x3_to_nparray( + self, lines: list[str], i_start=0 + ) -> np.ndarray: + """ Converts a list of strings of the form "[ x y z ]" to a 3x3 numpy array - Parameters: - ----------- + Parameters + ---------- lines: list[str] A list of strings of the form "[ x y z ]" i_start: int The index of the first line in lines - Returns: + Returns ------- out: np.ndarray A 3x3 numpy array - ''' - out = np.zeros([3,3]) + """ + out = np.zeros([3, 3]) for i in range(3): - out[i,:] += self._bracket_num_list_str_of_3_to_nparray(lines[i+i_start]) + out[i, :] += self._bracket_num_list_str_of_3_to_nparray(lines[i + i_start]) return out - - + def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: - ''' + """ Reads a float from an elec minimization line assuming value appears as "... lkey value ..." - Parameters: + Parameters ---------- linetext: str A line of text from a JDFTx out file lkey: str A string that appears before the float value in linetext - ''' + """ colon_var = None if lkey in linetext: colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) return colon_var - \ No newline at end of file diff --git a/src/atomate2/jdftx/io/JOutStructures.py b/src/atomate2/jdftx/io/JOutStructures.py index fdfa079908..1801400f47 100644 --- a/src/atomate2/jdftx/io/JOutStructures.py +++ b/src/atomate2/jdftx/io/JOutStructures.py @@ -1,14 +1,14 @@ +from dataclasses import dataclass from typing import Any + from atomate2.jdftx.io.JOutStructure import JOutStructure -from dataclasses import dataclass @dataclass class JOutStructures(list[JOutStructure], JOutStructure): - - ''' + """ A class for storing a series of JStructure objects - ''' + """ out_slice_start_flag = "-------- Electronic minimization -----------" iter_type: str = None @@ -22,52 +22,51 @@ def __init__(self, *args: Any, **kwargs: Any): super().__init__(*args, **kwargs) self._t_s = None - @classmethod def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): - ''' + """ Create a JStructures object from a slice of an out file's text corresponding to a single JDFTx call - Parameters: + Parameters ---------- out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) - ''' - #super().__init__([]) + """ + # super().__init__([]) instance = cls() - if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + if iter_type not in ["IonicMinimize", "LatticeMinimize"]: iter_type = instance.correct_iter_type(iter_type) instance.iter_type = iter_type start_idx = instance.get_start_idx(out_slice) instance.parse_out_slice(out_slice[start_idx:]) if instance.iter_type is None and len(instance) > 1: - raise Warning("iter type interpreted as single-point calculation, but \ - multiple structures found") + raise Warning( + "iter type interpreted as single-point calculation, but \ + multiple structures found" + ) # instance._t_s = None return instance @property def t_s(self) -> float: - ''' + """ Returns the total time in seconds for the calculation - - Returns: + + Returns ------- t_s: float The total time in seconds for the calculation - ''' - if not self._t_s is None: - return self._t_s - else: - if len(self): - if self.iter_type in ["single point", None]: - self._t_s = self[-1].elecMinData[-1].t_s - else: - self._t_s = self[-1].t_s + """ + if self._t_s is not None: return self._t_s - - + if len(self): + if self.iter_type in ["single point", None]: + self._t_s = self[-1].elecMinData[-1].t_s + else: + self._t_s = self[-1].t_s + return self._t_s + def __getattr__(self, name): try: return super().__getattr__(name) @@ -75,7 +74,7 @@ def __getattr__(self, name): if self: return getattr(self[-1], name) raise AttributeError(f"'JStructures' object has no attribute '{name}'") - + # def __setattr__(self, name, value): # # Do we want this? I don't imagine this class object should be modified # if name in self.__annotations__: @@ -85,7 +84,6 @@ def __getattr__(self, name): # else: # raise AttributeError(f"'JStructures' object has no attribute '{name}'") - # def correct_iter_type(self, iter_type: str) -> str: # ''' # Corrects the iter_type to a recognizable string if it is not recognized @@ -104,27 +102,25 @@ def __getattr__(self, name): # iter_type = None # return iter_type - def get_start_idx(self, out_slice: list[str]) -> int: - ''' + """ Returns the index of the first line of the first structure in the out_slice - Parameters: + Parameters ---------- out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) - Returns: + Returns ------- i: int The index of the first line of the first structure in the out_slice - ''' + """ for i, line in enumerate(out_slice): if self.out_slice_start_flag in line: return i return i - # def is_lowdin_start_line(self, line_text: str) -> bool: # ''' # Check if a line in the out file is the start of a Lowdin population analysis @@ -142,23 +138,22 @@ def get_start_idx(self, out_slice: list[str]) -> int: # is_line = "#--- Lowdin population analysis ---" in line_text # return is_line - def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: - ''' + """ Returns a list of lists of integers where each sublist contains the start and end of an individual optimization step (or SCF cycle if no optimization) - Parameters: + Parameters ---------- out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) - Returns: + Returns ------- bounds_list: list[list[int, int]] A list of lists of integers where each sublist contains the start and end of an individual optimization step (or SCF cycle if no optimization) - ''' + """ bounds_list = [] bounds = None end_started = False @@ -166,7 +161,7 @@ def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: if not end_started: if self.out_slice_start_flag in line: bounds = [i] - elif not bounds is None: + elif bounds is not None: if self.is_lowdin_start_line(line): end_started = True elif not len(line.strip()): @@ -177,27 +172,30 @@ def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: return bounds_list def parse_out_slice(self, out_slice: list[str]) -> None: - ''' + """ Set relevant variables for the JStructures object by parsing the out_slice - Parameters: + Parameters ---------- out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) - ''' + """ out_bounds = self.get_step_bounds(out_slice) for bounds in out_bounds: - self.append(JOutStructure.from_text_slice(out_slice[bounds[0]:bounds[1]], - iter_type=self.iter_type)) + self.append( + JOutStructure.from_text_slice( + out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type + ) + ) def check_convergence(self) -> None: - ''' + """ Check if the geometry and electronic density of last structure in the list has converged - ''' + """ jst = self[-1] if jst.elecMinData.converged: self.elec_converged = True self.elec_converged_reason = jst.elecMinData.converged_reason if jst.geom_converged: self.geom_converged = True - self.geom_converged_reason = jst.geom_converged_reason \ No newline at end of file + self.geom_converged_reason = jst.geom_converged_reason diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index 6f804480f9..880fe88849 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -1,8 +1,9 @@ #!/usr/bin/env python3 -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile from pathlib import Path +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile + path = Path(__file__) filename = path.parents[0] / Path("latticeminimize.out") jout = JDFTXOutfile.from_file(filename) @@ -17,6 +18,6 @@ print(jout.trajectory_positions) jout.trajectory_lattice jout.trajectory_forces -jout.trajectory_ecomponents +jout.trajectory_ecomponents print(dct) diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index ce6ad59039..607629e352 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -178,10 +178,9 @@ def read(self, tag: str, value: str) -> str: if self.options is None or value in self.options: return value - else: - raise ValueError( - f"The '{value}' string must be one of {self.options} for {tag}" - ) + raise ValueError( + f"The '{value}' string must be one of {self.options} for {tag}" + ) def write(self, tag: str, value) -> str: return self._write(tag, value) @@ -281,10 +280,7 @@ def validate_value_type( for x in value ] return [list(x) for x in list(zip(*results))] - else: - return self._validate_single_entry( - value, try_auto_type_fix=try_auto_type_fix - ) + return self._validate_single_entry(value, try_auto_type_fix=try_auto_type_fix) def read(self, tag: str, value: str) -> dict: value = value.split() @@ -404,12 +400,11 @@ def check_representation(self, tag, value): value_dict = self.get_dict_representation(tag, value) if value == value_list: return "list" - elif value == value_dict: + if value == value_dict: return "dict" - else: - raise ValueError( - "Could not determine TagContainer representation, something is wrong" - ) + raise ValueError( + "Could not determine TagContainer representation, something is wrong" + ) def _make_list(self, value): value_list = [] @@ -498,11 +493,10 @@ def get_dict_representation(self, tag: str, value: list) -> dict: return value # no conversion needed string_value = [self._make_dict(tag, entry) for entry in value] return [self.read(tag, entry) for entry in string_value] - else: - if isinstance(value, dict): - return value # no conversion needed - string_value = self._make_dict(tag, value) - return self.read(tag, string_value) + if isinstance(value, dict): + return value # no conversion needed + string_value = self._make_dict(tag, value) + return self.read(tag, string_value) @dataclass(kw_only=True) diff --git a/src/atomate2/jdftx/io/generic_tags_new.py b/src/atomate2/jdftx/io/generic_tags_new.py index 258b616377..ed1e1773bb 100644 --- a/src/atomate2/jdftx/io/generic_tags_new.py +++ b/src/atomate2/jdftx/io/generic_tags_new.py @@ -7,9 +7,7 @@ from abc import ABC, abstractmethod from dataclasses import dataclass -from typing import Any, List, Dict, Union - -import numpy as np +from typing import Any, List __author__ = "Jacob Clary" @@ -28,12 +26,8 @@ class ClassPrintFormatter: def __str__(self) -> str: """Format class for readable command line output.""" - return ( - f"{self.__class__}\n" - + "\n".join( - f"{item} = {self.__dict__[item]}" - for item in sorted(self.__dict__) - ) + return f"{self.__class__}\n" + "\n".join( + f"{item} = {self.__dict__[item]}" for item in sorted(self.__dict__) ) @@ -51,7 +45,9 @@ class AbstractTag(ClassPrintFormatter, ABC): allow_list_representation: bool = False @abstractmethod - def validate_value_type(self, tag: str, value: Any, try_auto_type_fix: bool = False) -> bool: + def validate_value_type( + self, tag: str, value: Any, try_auto_type_fix: bool = False + ) -> bool: """Validate the type of the value for this tag.""" def _validate_value_type( @@ -97,4 +93,5 @@ def _write(self, tag: str, value: Any, multiline_override: bool = False) -> str: def _get_token_len(self) -> int: return int(self.write_tagname) + int(self.write_value) + # ... [rest of the code remains the same] ... diff --git a/src/atomate2/jdftx/io/latticeminimize.out b/src/atomate2/jdftx/io/latticeminimize.out index 99da26b3f3..6bb76b0bb0 100644 --- a/src/atomate2/jdftx/io/latticeminimize.out +++ b/src/atomate2/jdftx/io/latticeminimize.out @@ -21,16 +21,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -119,13 +119,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -163,7 +163,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -176,7 +176,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -244,7 +244,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -415,7 +415,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -507,7 +507,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -608,7 +608,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -712,7 +712,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -819,7 +819,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -971,7 +971,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -1064,7 +1064,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -1132,7 +1132,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 @@ -1202,16 +1202,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -1300,13 +1300,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -1344,7 +1344,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1357,7 +1357,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1425,7 +1425,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -1596,7 +1596,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1685,7 +1685,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.21172e-05 5.30343e-05 ] [ 1.03334e-05 16.379 0.00198388 ] [ 4.00347e-05 -0.00554626 5.90566 ] @@ -1806,7 +1806,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17767 -9.10283e-05 5.2906e-05 ] [ 1.07453e-05 16.3784 0.00198326 ] [ 3.98974e-05 -0.00554772 5.9056 ] @@ -1874,7 +1874,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704400 @@ -1944,16 +1944,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -2042,13 +2042,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -2086,7 +2086,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2099,7 +2099,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2167,7 +2167,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -2338,7 +2338,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2427,7 +2427,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.23038e-05 5.30331e-05 ] [ 1.02631e-05 16.379 0.00198389 ] [ 4.00334e-05 -0.00554623 5.90566 ] @@ -2579,7 +2579,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075999 # Lattice vectors: -R = +R = [ 6.17788 -9.01146e-05 5.27979e-05 ] [ 1.10908e-05 16.3779 0.00198263 ] [ 3.9782e-05 -0.00554927 5.90556 ] @@ -2647,7 +2647,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704398 @@ -2717,16 +2717,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -2815,13 +2815,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -2859,7 +2859,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -2872,7 +2872,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -2940,7 +2940,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -3112,7 +3112,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -3204,7 +3204,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -3305,7 +3305,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -3409,7 +3409,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -3516,7 +3516,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -3668,7 +3668,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -3761,7 +3761,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -3829,7 +3829,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 @@ -3899,16 +3899,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -3997,13 +3997,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -4041,7 +4041,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4054,7 +4054,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4122,7 +4122,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -4293,7 +4293,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4382,7 +4382,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.21172e-05 5.30343e-05 ] [ 1.03334e-05 16.379 0.00198388 ] [ 4.00347e-05 -0.00554626 5.90566 ] @@ -4503,7 +4503,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17767 -9.10283e-05 5.2906e-05 ] [ 1.07453e-05 16.3784 0.00198326 ] [ 3.98974e-05 -0.00554772 5.9056 ] @@ -4571,7 +4571,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704400 @@ -4641,16 +4641,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -4739,13 +4739,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -4783,7 +4783,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4796,7 +4796,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4864,7 +4864,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -5036,7 +5036,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -5125,7 +5125,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.24562e-05 5.30321e-05 ] [ 1.02056e-05 16.379 0.00198391 ] [ 4.00324e-05 -0.00554615 5.90566 ] @@ -5277,7 +5277,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075999 # Lattice vectors: -R = +R = [ 6.17791 -8.93992e-05 5.27852e-05 ] [ 1.13607e-05 16.3778 0.00198228 ] [ 3.97683e-05 -0.00555021 5.90556 ] @@ -5345,7 +5345,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704398 @@ -5415,16 +5415,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -5513,13 +5513,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -5557,7 +5557,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5570,7 +5570,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5638,7 +5638,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -5810,7 +5810,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5902,7 +5902,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -6003,7 +6003,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -6107,7 +6107,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -6214,7 +6214,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -6366,7 +6366,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -6459,7 +6459,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -6527,7 +6527,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 diff --git a/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py b/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py index 609e2fddf7..81285cac49 100644 --- a/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py +++ b/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py @@ -1,81 +1,85 @@ from __future__ import annotations -import unittest -from dataclasses import dataclass, field -from typing import TYPE_CHECKING, Callable -from unittest.mock import patch, MagicMock +import unittest from pathlib import Path -from pymatgen.core import Structure -from atomate2.jdftx.sets.base import JdftxInputGenerator -from atomate2.jdftx.jobs.base import BaseJdftxMaker +from unittest.mock import patch + import stackprinter -stackprinter.set_excepthook(style='darkbg2') +from pymatgen.core import Structure + +from atomate2.jdftx.jobs.base import BaseJdftxMaker + +stackprinter.set_excepthook(style="darkbg2") + class TestBaseJdftxMaker(unittest.TestCase): def setUp(self): # Create a simple cubic structure for testing - lattice = [[3.8401979337, 0.00, 0.00], - [0.00, 3.8401979337, 0.00], - [0.00, 0.00, 3.8401979337]] + lattice = [ + [3.8401979337, 0.00, 0.00], + [0.00, 3.8401979337, 0.00], + [0.00, 0.00, 3.8401979337], + ] species = ["Sr", "Ti", "O", "O", "O"] - coords = [[0.00, 0.00, 0.00], - [0.50, 0.50, 0.50], - [0.50, 0.50, 0.00], - [0.50, 0.00, 0.50], - [0.00, 0.50, 0.50]] + coords = [ + [0.00, 0.00, 0.00], + [0.50, 0.50, 0.50], + [0.50, 0.50, 0.00], + [0.50, 0.00, 0.50], + [0.00, 0.50, 0.50], + ] self.structure = Structure(lattice, species, coords) - + # Initialize the BaseJdftxMaker self.maker = BaseJdftxMaker() - @patch('atomate2.jdftx.jobs.base.write_jdftx_input_set') - @patch('atomate2.jdftx.jobs.base.run_jdftx') - @patch('atomate2.jdftx.jobs.base.Path.cwd') - @patch('atomate2.jdftx.jobs.base.Path.glob') - @patch('atomate2.jdftx.jobs.base.Path.is_file') - - def test_make(self, mock_is_file, mock_glob, mock_cwd, mock_run_jdftx, mock_write_input): + @patch("atomate2.jdftx.jobs.base.write_jdftx_input_set") + @patch("atomate2.jdftx.jobs.base.run_jdftx") + @patch("atomate2.jdftx.jobs.base.Path.cwd") + @patch("atomate2.jdftx.jobs.base.Path.glob") + @patch("atomate2.jdftx.jobs.base.Path.is_file") + def test_make( + self, mock_is_file, mock_glob, mock_cwd, mock_run_jdftx, mock_write_input + ): print("\nStarting test_make") - + # Set up mocks - mock_cwd.return_value = Path('/fake/path') - mock_files = [Path('/fake/path/file1.txt'), Path('/fake/path/file2.txt')] + mock_cwd.return_value = Path("/fake/path") + mock_files = [Path("/fake/path/file1.txt"), Path("/fake/path/file2.txt")] mock_glob.return_value = mock_files mock_is_file.return_value = True # Assume all paths are files - print(f"Mock setup complete. mock_files: {mock_files}") - # Run the make method print("Before make() call") response = self.maker.make(self.structure) print("After make() call") - print(f"\nAssertions:") + print("\nAssertions:") print("mock_write_input called:", mock_write_input.call_count, "times") print("mock_run_jdftx called:", mock_run_jdftx.call_count, "times") print("mock_cwd called:", mock_cwd.call_count, "times") print("mock_glob called:", mock_glob.call_count, "times") print(f"mock_is_file called: {mock_is_file.call_count} times") - # Check that write_jdftx_input_set was called mock_write_input.assert_called_once() # Check that run_jdftx was called mock_run_jdftx.assert_called_once() mock_cwd.assert_called_once() - mock_glob.assert_called_once_with('*') + mock_glob.assert_called_once_with("*") # Check the Response object - self.assertEqual(response.output['directory'], '/fake/path') - # self.assertEqual(response.output['files'], ['/fake/path/file1.txt', '/fake/path/file2.txt']) - self.assertEqual(response.output['files'], [str(f) for f in mock_files]) - self.assertEqual(response.stored_data['job_type'], 'JDFTx') - self.assertEqual(response.stored_data['status'], 'completed') + self.assertEqual(response.output["directory"], "/fake/path") + # self.assertEqual(response.output['files'], ['/fake/path/file1.txt', '/fake/path/file2.txt']) + self.assertEqual(response.output["files"], [str(f) for f in mock_files]) + self.assertEqual(response.stored_data["job_type"], "JDFTx") + self.assertEqual(response.stored_data["status"], "completed") print("Repsonse:", response) -if __name__ == '__main__': - unittest.main() \ No newline at end of file + +if __name__ == "__main__": + unittest.main() diff --git a/src/atomate2/jdftx/jobs/__init__.py b/src/atomate2/jdftx/jobs/__init__.py new file mode 100644 index 0000000000..3472cb94f5 --- /dev/null +++ b/src/atomate2/jdftx/jobs/__init__.py @@ -0,0 +1 @@ +"""Module for JDFTx jobs.""" diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index efef80eddc..a34d23c1f2 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -4,28 +4,24 @@ from dataclasses import dataclass, field from pathlib import Path -from typing import TYPE_CHECKING, Callable +from typing import TYPE_CHECKING -from atomate2.jdftx.schemas.task import TaskDoc -from jobflow import Maker, Response, job -from pymatgen.core.trajectory import Trajectory -from pymatgen.electronic_structure.bandstructure import ( - BandStructure, - BandStructureSymmLine, -) +from jobflow import Maker, Response +if TYPE_CHECKING: + from pymatgen.core import Structure + from pymatgen.core.trajectory import Trajectory + from pymatgen.electronic_structure.bandstructure import ( + BandStructure, + BandStructureSymmLine, + ) -from atomate2.jdftx.sets.base import JdftxInputGenerator from atomate2.jdftx.files import write_jdftx_input_set - - from atomate2.jdftx.run import run_jdftx +from atomate2.jdftx.schemas.task import TaskDoc +from atomate2.jdftx.sets.base import JdftxInputGenerator -#if TYPE_CHECKING: -from pymatgen.core import Structure - - -_DATA_OBJECTS = [ # TODO update relevant list for JDFTx +_DATA_OBJECTS = [ # TODO update relevant list for JDFTx BandStructure, BandStructureSymmLine, Trajectory, @@ -41,7 +37,7 @@ ] # Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files -_OUTPUT_FILES = [ # TODO finish this list +_OUTPUT_FILES = [ # TODO finish this list "out.log", "Ecomponents", "wfns", @@ -52,8 +48,6 @@ ] - - @dataclass class BaseJdftxMaker(Maker): """ @@ -69,19 +63,18 @@ class BaseJdftxMaker(Maker): Keyword arguments that will get passed to :obj:`.write_jdftx_input_set`. run_jdftx_kwargs : dict Keyword arguments that will get passed to :obj:`.run_jdftx`. - + """ name: str = "base JDFTx job" - input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) + input_set_generator: JdftxInputGenerator = field( + default_factory=JdftxInputGenerator + ) write_input_set_kwargs: dict = field(default_factory=dict) run_jdftx_kwargs: dict = field(default_factory=dict) - - def make( - self, structure: Structure - ) -> Response: + def make(self, structure: Structure) -> Response: """Run a JDFTx calculation. Parameters @@ -103,7 +96,7 @@ def make( run_jdftx(**self.run_jdftx_kwargs) current_dir = Path.cwd() - files = [str(f) for f in current_dir.glob('*') if f.is_file()] + files = [str(f) for f in current_dir.glob("*") if f.is_file()] return Response( stop_children=stop_children, @@ -114,5 +107,4 @@ def make( def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: """Get JDFTx Task Document using atomate2 settings.""" - - return TaskDoc.from_directory(path, **kwargs) \ No newline at end of file + return TaskDoc.from_directory(path, **kwargs) diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index e068d12d2b..db761b1f61 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -4,30 +4,15 @@ import logging from dataclasses import dataclass, field -from typing import TYPE_CHECKING, Literal - -from pymatgen.alchemy.materials import TransformedStructure -from pymatgen.alchemy.transmuters import StandardTransmuter - -from atomate2.common.utils import get_transformations from atomate2.jdftx.jobs.base import BaseJdftxMaker from atomate2.jdftx.sets.base import JdftxInputGenerator from atomate2.jdftx.sets.core import BEASTSetGenerator -if TYPE_CHECKING: - from pathlib import Path - - from jobflow import Response - from pymatgen.core.structure import Structure - - from atomate2.vasp.sets.base import VaspInputGenerator - - logger = logging.getLogger(__name__) + @dataclass class BEASTRelaxMaker(BaseJdftxMaker): - name: str = "relax" - input_set_generator: JdftxInputGenerator = field(default_factory=BEASTSetGenerator) \ No newline at end of file + input_set_generator: JdftxInputGenerator = field(default_factory=BEASTSetGenerator) diff --git a/src/atomate2/jdftx/jobs/jobs.py b/src/atomate2/jdftx/jobs/jobs.py deleted file mode 100644 index a31d074671..0000000000 --- a/src/atomate2/jdftx/jobs/jobs.py +++ /dev/null @@ -1,87 +0,0 @@ -"""This module implements basic kinds of jobs for JDFTx runs.""" - -import logging -import os -import subprocess - -from custodian.custodian import Job - -logger = logging.getLogger(__name__) - - -class JDFTxJob(Job): - """ - A basic JDFTx job. Runs whatever is in the working directory. - """ - - # If testing, use something like: - # job = JDFTxJob() - # job.run() # assumes input files already written to directory - - # Used Cp2kJob developed by Nick Winner as a template (custodian). - - def __init__( - self, - jdftx_cmd, - input_file="jdftx.in", - output_file="jdftx.out", - stderr_file="std_err.txt", - ) -> None: - """ - This constructor is necessarily complex due to the need for - flexibility. For standard kinds of runs, it's often better to use one - of the static constructors. The defaults are usually fine too. - - Args: - jdftx_cmd (str): Command to run JDFTx as a string. - input_file (str): Name of the file to use as input to JDFTx - executable. Defaults to "input.in" - output_file (str): Name of file to direct standard out to. - Defaults to "jdftx.out". - stderr_file (str): Name of file to direct standard error to. - Defaults to "std_err.txt". - """ - self.jdftx_cmd = jdftx_cmd - self.input_file = input_file - self.output_file = output_file - self.stderr_file = stderr_file - - def setup(self, directory="./") -> None: - """ - No setup required. - """ - pass - - def run(self, directory="./"): - """ - Perform the actual JDFTx run. - - Returns: - (subprocess.Popen) Used for monitoring. - """ - cmd = self.jdftx_cmd + " -i " + self.input_file - logger.info(f"Running {cmd}") - with ( - open(os.path.join(directory, self.output_file), "w") as f_std, - open(os.path.join(directory, self.stderr_file), "w", buffering=1) as f_err, - ): - - # use line buffering for stderr - return subprocess.run([cmd], cwd=directory, stdout=f_std, stderr=f_err, shell=True) - - - def postprocess(self, directory="./") -> None: - """No post-processing required.""" - pass - - def terminate(self, directory="./") -> None: - """Terminate JDFTx.""" - # This will kill any running process with "jdftx" in the name, - # this might have unintended consequences if running multiple jdftx processes - # on the same node. - for cmd in self.jdftx_cmd: - if "jdftx" in cmd: - try: - os.system(f"killall {cmd}") - except Exception: - pass \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile b/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile index b61cc1ced9..ab8c2fd5c4 100644 --- a/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile +++ b/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile @@ -18,4 +18,4 @@ WORKDIR /root/research #docker run -it --rm -v $PWD:/root/research jdftx #Or even better, put the following line at the end of your .bashrc and/or .zshrc so that you can just run 'jdftx' : -#function jdftx () { docker run -it --rm -v $PWD:/root/research jdftx ; } \ No newline at end of file +#function jdftx () { docker run -it --rm -v $PWD:/root/research jdftx ; } diff --git a/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in b/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in index 60d1a5214a..e1bbec9982 100644 --- a/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in +++ b/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in @@ -24,4 +24,4 @@ ion H 0.00 1.13 +1.45 1 # while the 1 allows this one to move ion H 0.00 1.13 -1.45 1 # during ionic minimization dump-name water.$VAR #Filename pattern for outputs -dump End Ecomponents ElecDensity #Output energy components and electron density at the end \ No newline at end of file +dump End Ecomponents ElecDensity #Output energy components and electron density at the end diff --git a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out new file mode 100644 index 0000000000..97a73ec044 --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out @@ -0,0 +1,322 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 11 15:33:52 2024 +Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out +Running on hosts (process indices): 6dd72344048b (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +coords-type Cartesian +core-overlap-check vector +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End ElecDensity Ecomponents +dump-name water.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-08 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 10.000000000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 10.000000000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 10.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 + + + +---------- Setting up symmetries ---------- + +Found 48 point-group symmetries of the bravais lattice +Found 4 space-group symmetries with basis +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 48 48 48 ] +Chosen fftbox size, S = [ 48 48 48 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 44 44 44 ] +Chosen fftbox size, S = [ 48 48 48 ] +Disabling tighter grid as its sample count matches original. + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': + Title: H. Created by USPP 7.3.6 on 2-4-15 + Reference state energy: -0.458849. 1 valence electrons in orbitals: + |100> occupation: 1 eigenvalue: -0.238595 + lMax: 0 lLocal: 1 QijEcut: 6 + 2 projectors sampled on a log grid with 395 points: + l: 0 eig: -0.238595 rCut: 1.2 + l: 0 eig: 1.000000 rCut: 1.2 + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.20 bohrs. + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': + Title: O. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -15.894388. 6 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.878823 + |210> occupation: 4 eigenvalue: -0.332131 + lMax: 2 lLocal: 2 QijEcut: 6 + 5 projectors sampled on a log grid with 511 points: + l: 0 eig: -0.878823 rCut: 1.25 + l: 0 eig: 0.000000 rCut: 1.25 + l: 1 eig: -0.332132 rCut: 1.25 + l: 1 eig: 0.000000 rCut: 1.25 + l: 2 eig: 1.000000 rCut: 1.25 + Partial core density with radius 0.7 + Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 3 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 4 nStates: 1 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 4337.000 , ideal nbasis = 4272.076 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 3.321925 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +H pseudo-atom occupations: s ( 1 ) +O pseudo-atom occupations: s ( 2 ) p ( 4 ) + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Total energy minimization: + T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 1.15 + + +-------- Electronic minimization ----------- +ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 +ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 +ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74 +ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96 +ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17 +ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38 +ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60 +ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81 +ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02 +ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24 +ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45 +ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67 +ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89 +ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11 +ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32 +ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53 +ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian + +# Ionic positions in cartesian coordinates: +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 + +# Forces in Cartesian coordinates: +force H 0.000000000000000 0.004267030393686 0.003209492059085 1 +force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 +force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 + +# Energy components: + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 8.3648599170556359 +------------------------------------- + Etot = -17.2655537487959485 + +IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state H +0.433 +0.433 +# oxidation-state O -0.751 + + +Dumping 'water.n' ... done +Dumping 'water.Ecomponents' ... done +End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69) +Done! diff --git a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py index bb5a4d5a72..678a87c29b 100644 --- a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py +++ b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py @@ -2,12 +2,19 @@ # Optional for debugging, use via "pip install stackprinter" first: import stackprinter -stackprinter.set_excepthook(style='darkbg2') +import os + +stackprinter.set_excepthook(style="darkbg2") # if running from directory containing jobs.py for testing, can also use "from jobs import JDFTxJob" from atomate2.jdftx.jobs.jobs import JDFTxJob # assumes running this script from directory containing already-generated input files # if input files are in a different directory, change "$PWD" below -job = JDFTxJob(jdftx_cmd="docker run -t --rm -v $PWD:/root/research jdftx jdftx", input_file="input-tutorial.in") +pwd = os.getcwd() + +job = JDFTxJob( + jdftx_cmd=f"docker run -t --rm -v {pwd}:/root/research jdftx jdftx", + input_file="input-tutorial.in", +) job.run() diff --git a/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents b/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents new file mode 100644 index 0000000000..6f01d6bc32 --- /dev/null +++ b/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents @@ -0,0 +1,9 @@ + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 8.3648599170556359 +------------------------------------- + Etot = -17.2655537487959485 diff --git 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z&ACvVcmViYGn*zVcR*RbBkLUlW6094x2@#VVZ8T#+WonODroab2}J&t0Unms%S}HD zL)I0)-k*d6qBJhDX^u1Q`LXQ@-6_;X;#D!OOvU_zSy-RVi~VCJIPWl>UrP6lwcviv q_o(NeD(Xw8dYSsUsUN04reCK2{gg)_<-_E4oAP7wOrm_5y#EJEm1K|r literal 0 HcmV?d00001 diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 10f537f071..3cdca96659 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -1,10 +1,14 @@ """Functions to run JDFTx.""" from __future__ import annotations -from typing import TYPE_CHECKING, Any + +from typing import Any from jobflow.utils import ValueEnum -from atomate2.jdftx.jobs.jobs import JDFTxJob + +from custodian.jdftx.jobs import JDFTxJob + + class JobType(ValueEnum): """ @@ -13,19 +17,20 @@ class JobType(ValueEnum): """ NORMAL = "normal" - #Only running through Custodian now, can add DIRECT method later. + # Only running through Custodian now, can add DIRECT method later. + def run_jdftx( - job_type: JobType | str = JobType.NORMAL, - jdftx_cmd: str = "docker run -t --rm -v $PWD:/root/research jdftx jdftx", - jdftx_job_kwargs : dict[str, Any] = None + job_type: JobType | str = JobType.NORMAL, + jdftx_cmd: str = "docker run -t --rm -v $PWD:/root/research jdftx jdftx", + jdftx_job_kwargs: dict[str, Any] = None, ) -> None: - jdftx_job_kwargs = jdftx_job_kwargs or {} if job_type == JobType.NORMAL: job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs, input_file="input-tutorial.in") - + job.run() -#need to call job = run_jdftx() to run calc \ No newline at end of file + +# need to call job = run_jdftx() to run calc diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 983c6b2f81..eac493aeb3 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -3,31 +3,23 @@ # mypy: ignore-errors import logging -import re import warnings -from collections import OrderedDict -from datetime import datetime from pathlib import Path -from typing import Any, Dict, List, Optional, Union +from typing import Dict, Optional, Union -import numpy as np from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType from emmet.core.qchem.calc_types.calc_types import BASIS_SETS, FUNCTIONALS +from pydantic import BaseModel, Field +from pymatgen.core.structure import Structure +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile # from emmet.core.qchem.calc_types.em_utils import ( # level_of_theory, # task_type, # calc_type, # ) -from atomate2.jdftx.schemas.task import JDFTxStatus -from pydantic import BaseModel, ConfigDict, Field, field_validator -from pymatgen.core.structure import Molecule, Structure -from pymatgen.io.qchem.inputs import QCInput -from pymatgen.io.qchem.outputs import QCOutput - -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile functional_synonyms = { "b97mv": "b97m-v", @@ -60,10 +52,7 @@ class CalculationInput(BaseModel): None, description="input structure to JDFTx calcualtion" ) - parameters: Dict = Field( - None, description="input tags in JDFTx in file" - ) - + parameters: Dict = Field(None, description="input tags in JDFTx in file") @classmethod def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": @@ -93,12 +82,13 @@ class CalculationOutput(BaseModel): None, description="optimized geometry of the structure after calculation", ) - parameters: Optional[Dict] = Field( #TODO currently (I think) redundant with structure in these parameters - None, - description="Calculation input parameters", + parameters: Optional[Dict] = ( + Field( # TODO currently (I think) redundant with structure in these parameters + None, + description="Calculation input parameters", + ) ) - @classmethod def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": """ @@ -135,7 +125,7 @@ class Calculation(BaseModel): None, description="The JDFTx calculation output document" ) - #TODO implement these after parser is complete + # TODO implement these after parser is complete # task_name: str = Field( # None, # description="Name of task given by custodian (e.g. opt1, opt2, freq1, freq2)", @@ -218,8 +208,7 @@ def from_files( dir_name=str(dir_name), input=input_doc, output=output_doc, - - #TODO implement these methods if we want them + # TODO implement these methods if we want them # jdftx_version=qcoutput.data["version"], # has_jdftx_completed=has_qchem_completed, # completed_at=completed_at, @@ -228,6 +217,7 @@ def from_files( # task_name= ) + def level_of_theory( parameters: CalculationInput, validate_lot: bool = True ) -> LevelOfTheory: @@ -293,21 +283,20 @@ def level_of_theory( lot = f"{functional}/{basis}/{solvation}" return LevelOfTheory(lot) - else: - warnings.warn( - "User has turned the validate flag off." - "This can have downstream effects if the chosen functional and basis " - "is not in the available sets of MP employed functionals and the user" - "wants to include the TaskDoc in the MP infrastructure." - "Users should ignore this warning if their objective is just to create TaskDocs", - UserWarning, - stacklevel=2, - ) - functional = funct_lower - basis = basis_lower - lot = f"{functional}/{basis}/{solvation}" + warnings.warn( + "User has turned the validate flag off." + "This can have downstream effects if the chosen functional and basis " + "is not in the available sets of MP employed functionals and the user" + "wants to include the TaskDoc in the MP infrastructure." + "Users should ignore this warning if their objective is just to create TaskDocs", + UserWarning, + stacklevel=2, + ) + functional = funct_lower + basis = basis_lower + lot = f"{functional}/{basis}/{solvation}" - return lot + return lot def solvent( @@ -360,7 +349,7 @@ def solvent( # piecestring = f"{name}={round(float(piece), digits)}" # string += "," + piecestring # return string - elif solvation == "SMD": + if solvation == "SMD": solvent = parameters.smx.get("solvent", "water") if solvent == "other": if custom_smd is None: @@ -375,10 +364,8 @@ def solvent( for name, number in zip(names, numbers): string += f"{name}={number:.3f};" return string.rstrip(",").rstrip(";").replace(".", ",") - else: - return f"SOLVENT={solvent.upper()}" - else: - return "NONE" + return f"SOLVENT={solvent.upper()}" + return "NONE" def lot_solvent_string( @@ -407,18 +394,18 @@ def task_type( ) -> TaskType: if special_run_type == "frequency_flattener": return TaskType("Frequency Flattening Geometry Optimization") - elif special_run_type == "ts_frequency_flattener": + if special_run_type == "ts_frequency_flattener": return TaskType("Frequency Flattening Transition State Geometry Optimization") if parameters.job_type == "sp": return TaskType("Single Point") - elif parameters.job_type == "force": + if parameters.job_type == "force": return TaskType("Force") - elif parameters.job_type == "opt": + if parameters.job_type == "opt": return TaskType("Geometry Optimization") - elif parameters.job_type == "ts": + if parameters.job_type == "ts": return TaskType("Transition State Geometry Optimization") - elif parameters.job_type == "freq": + if parameters.job_type == "freq": return TaskType("Frequency Analysis") return TaskType("Unknown") @@ -439,6 +426,5 @@ def calc_type( if validate_lot: rt = level_of_theory(parameters, validate_lot=validate_lot).value return CalcType(f"{rt} {tt}") - else: - rt = level_of_theory(parameters, validate_lot=validate_lot) - return str(f"{rt} {tt}") + rt = level_of_theory(parameters, validate_lot=validate_lot) + return str(f"{rt} {tt}") diff --git a/src/atomate2/jdftx/schemas/core/jdftx/task.py b/src/atomate2/jdftx/schemas/core/jdftx/task.py index 23a27a9978..d8add048d8 100644 --- a/src/atomate2/jdftx/schemas/core/jdftx/task.py +++ b/src/atomate2/jdftx/schemas/core/jdftx/task.py @@ -230,5 +230,4 @@ def filter_task_type( if sort_by is not None: return sorted(filtered, key=sort_by) - else: - return filtered + return filtered diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index c1dbe605fa..4943f4312e 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -3,29 +3,31 @@ """Core definition of a JDFTx Task Document""" import logging -import re -from collections import OrderedDict from pathlib import Path from typing import Any, Dict, List, Optional, Type, TypeVar, Union -from pymatgen.core import Structure + from custodian.qchem.jobs import QCJob -from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType -from emmet.core.utils import ValueEnum -from atomate2.jdftx.schemas.calculation import Calculation, CalculationInput, CalculationOutput +from emmet.core.qchem.calc_types import CalcType, TaskType from emmet.core.structure import StructureMetadata +from emmet.core.utils import ValueEnum from monty.serialization import loadfn from pydantic import BaseModel, Field +from pymatgen.core import Structure +from atomate2.jdftx.schemas.calculation import ( + Calculation, + CalculationInput, + CalculationOutput, +) from atomate2.utils.datetime import datetime_str -__author__ = ( - "Cooper Tezak " -) +__author__ = "Cooper Tezak " logger = logging.getLogger(__name__) _T = TypeVar("_T", bound="TaskDoc") # _DERIVATIVE_FILES = ("GRAD", "HESS") + class JDFTxStatus(ValueEnum): """ JDFTx Calculation State @@ -34,6 +36,7 @@ class JDFTxStatus(ValueEnum): SUCCESS = "successful" FAILED = "unsuccessful" + class OutputDoc(BaseModel): initial_structure: Structure = Field(None, description="Input Structure object") optimized_structure: Optional[Structure] = Field( @@ -107,7 +110,6 @@ class InputDoc(BaseModel): description="JDFTx calculation parameters", ) - @classmethod def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": """ @@ -199,7 +201,6 @@ class TaskDoc(StructureMetadata): # description="Detailed data for each JDFTx calculation contributing to the task document.", # ) - @classmethod def from_directory( cls: Type[_T], @@ -233,10 +234,8 @@ def from_directory( additional_fields = {} if additional_fields is None else additional_fields dir_name = Path(dir_name) calc_doc = Calculation.from_files( - dir_name=dir_name, - jdftxinput_file="inputs.in", - jdftxoutput_file="out.log" - ) + dir_name=dir_name, jdftxinput_file="inputs.in", jdftxoutput_file="out.log" + ) # task_files = _find_qchem_files(dir_name) # if len(task_files) == 0: @@ -257,7 +256,7 @@ def from_directory( # **qchem_calculation_kwargs, # ) # calcs_reversed.append(calc_doc) - # all_qchem_objects.append(qchem_objects) + # all_qchem_objects.append(qchem_objects) # Lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match # calcs_reversed.reverse() @@ -293,7 +292,7 @@ def from_directory( meta_structure=calc_doc.output.structure, dir_name=dir_name, calc_outputs=calc_doc.output, - calc_inputs=calc_doc.input + calc_inputs=calc_doc.input, # task_type= # state=_get_state() ) @@ -442,7 +441,4 @@ def _get_state(calc: Calculation) -> JDFTxStatus: """Get state from calculation document of JDFTx task.""" if calc.has_jdftx_completed: return JDFTxStatus.SUCCESS - else: - return JDFTxStatus.FAILED - - + return JDFTxStatus.FAILED diff --git a/src/atomate2/jdftx/sets/__init__.py b/src/atomate2/jdftx/sets/__init__.py index e69de29bb2..373e641cdd 100644 --- a/src/atomate2/jdftx/sets/__init__.py +++ b/src/atomate2/jdftx/sets/__init__.py @@ -0,0 +1 @@ +"""Module for JDFTx input sets.""" diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index c262396595..854469bad2 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -32,11 +32,7 @@ class JdftxInputSet(InputSet): A JdftxInput object """ - def __init__( - self, - jdftxinput: JDFTXInfile, - jdftxstructure: JDFTXStructure - ) -> None: + def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> None: self.jdftxstructure = jdftxstructure self.jdftxinput = jdftxinput @@ -79,10 +75,8 @@ def from_directory( Directory to read JDFTx inputs from. """ directory = Path(directory) - jdftxinput = JDFTXInfile.from_file( - directory / "input.in" - ) - jdftxstructure = jdftxinput.to_JDFTXStructure() + jdftxinput = JDFTXInfile.from_file(directory / "input.in") + jdftxstructure = jdftxinput.to_JDFTXStructure(jdftxinput) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftxstructure) diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 3d6e81c13d..bd582776b7 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -1,22 +1,19 @@ +"""Module defining core JDFTx input set generators.""" + from __future__ import annotations import logging from dataclasses import dataclass, field -from typing import TYPE_CHECKING from atomate2.jdftx.sets.base import _BASE_JDFTX_SET, JdftxInputGenerator -if TYPE_CHECKING: - from pymatgen.core import Structure - from pymatgen.io.vasp import Outcar, Vasprun - - logger = logging.getLogger(__name__) - @dataclass class BEASTSetGenerator(JdftxInputGenerator): + """Class to generate JDFTx input sets that follow BEAST convention.""" + default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, diff --git a/src/inputs.in b/src/inputs.in index c82e8fe23b..cb8346b20d 100644 --- a/src/inputs.in +++ b/src/inputs.in @@ -1,34 +1,33 @@ -latt-move-scale 0.0 0.0 0.0 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp +latt-move-scale 0.0 0.0 0.0 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 0 no -converge-empty-states yes +gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 0 no +converge-empty-states yes lattice-minimize \ - nIterations 0 + nIterations 0 electronic-minimize \ nIterations 100 \ - energyDiffThreshold 1e-07 - -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End bandProjections -dump End DOS -band-projection-params yes no + energyDiffThreshold 1e-07 +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End bandProjections +dump End DOS +band-projection-params yes no diff --git a/src/jdftx.out b/src/jdftx.out index 09794c8ec6..988cc42d72 100644 --- a/src/jdftx.out +++ b/src/jdftx.out @@ -1,9 +1,9 @@ *************** JDFTx 1.7.0 *************** -Start date and time: Sat Sep 7 18:56:21 2024 +Start date and time: Wed Sep 11 15:26:38 2024 Executable jdftx with command-line: -i input-tutorial.in -Running on hosts (process indices): 0ca33f6681fd (0) +Running on hosts (process indices): 235368e547b6 (0) Divided in process groups (process indices): 0 (0) Resource initialization completed at t[s]: 0.00 Run totals: 1 processes, 10 threads, 0 GPUs diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 3b699a3419..980ed08456 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -1,10 +1,3 @@ import logging -import pytest -from typing import TYPE_CHECKING logger = logging.getLogger("atomate2") - - - - - diff --git a/tests/jdftx/io/__init__.py b/tests/jdftx/io/__init__.py index 78c965e013..6854b2c1e3 100644 --- a/tests/jdftx/io/__init__.py +++ b/tests/jdftx/io/__init__.py @@ -1 +1 @@ -# these testchecks will have to be migrated over to pymatgen once the io functions are migrated there \ No newline at end of file +# these testchecks will have to be migrated over to pymatgen once the io functions are migrated there diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb index 1c0eeb3576..39806d8fc9 100644 --- a/tests/jdftx/io/deleteme.ipynb +++ b/tests/jdftx/io/deleteme.ipynb @@ -2,141 +2,71 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\n", - "A module that was compiled using NumPy 1.x cannot be run in\n", - "NumPy 2.1.0 as it may crash. To support both 1.x and 2.x\n", - "versions of NumPy, modules must be compiled with NumPy 2.0.\n", - "Some module may need to rebuild instead e.g. with 'pybind11>=2.12'.\n", - "\n", - "If you are a user of the module, the easiest solution will be to\n", - "downgrade to 'numpy<2' or try to upgrade the affected module.\n", - "We expect that some modules will need time to support NumPy 2.\n", - "\n", - "Traceback (most recent call last): File \"\", line 198, in _run_module_as_main\n", - " File \"\", line 88, in _run_code\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", - " app.launch_new_instance()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", - " app.start()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", - " self.io_loop.start()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", - " self.asyncio_loop.run_forever()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", - " self._run_once()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", - " handle._run()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", - " self._context.run(self._callback, *self._args)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", - " await self.process_one()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", - " await dispatch(*args)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", - " await result\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", - " await super().execute_request(stream, ident, parent)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", - " reply_content = await reply_content\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", - " res = shell.run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", - " return super().run_cell(*args, **kwargs)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", - " result = self._run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", - " result = runner(coro)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", - " coro.send(None)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", - " has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", - " if await self.run_code(code, result, async_=asy):\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", - " exec(code_obj, self.user_global_ns, self.user_ns)\n", - " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_15158/2655105922.py\", line 2, in \n", - " from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", - " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", - " SETTINGS = Atomate2Settings()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", - " super().__init__(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", - " self.__pydantic_validator__.validate_python(data, self_instance=self)\n", - " File \"/Users/richb/vs/atomate2/src/atomate2/settings.py\", line 256, in load_default_settings\n", - " from monty.serialization import loadfn\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", - " from monty.json import MontyDecoder, MontyEncoder\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", - " import torch\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", - " from .functional import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", - " import torch.nn.functional as F\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", - " from .modules import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", - " from .transformer import TransformerEncoder, TransformerDecoder, \\\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", - " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n", - "/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", - " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n" - ] - } - ], + "outputs": [], "source": [ + "import os\n", "from pathlib import Path\n", - "from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", - "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", - "from pytest import approx\n", - "import pytest\n", - "from pymatgen.util.typing import PathLike\n", + "\n", "from pymatgen.core.units import Ha_to_eV\n", - "import os\n" + "\n", + "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", + "from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile" ] }, { "cell_type": "code", - "execution_count": 63, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "import os\n", - "from functools import wraps\n", "import math\n", - "from ase import Atom, Atoms\n", - "from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice\n", + "from dataclasses import dataclass\n", + "from functools import wraps\n", + "from typing import List, Optional\n", + "\n", "import numpy as np\n", - "from dataclasses import dataclass, field\n", - "import scipy.constants as const\n", - "from atomate2.jdftx.io.data import atom_valence_electrons\n", - "from atomate2.jdftx.io.JOutStructures import JOutStructures\n", "from pymatgen.core import Structure\n", "from pymatgen.core.trajectory import Trajectory\n", - "from typing import List, Optional\n", - "from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang\n", + "from pymatgen.core.units import ang_to_bohr\n", + "\n", + "from atomate2.jdftx.io.data import atom_valence_electrons\n", + "from atomate2.jdftx.io.JMinSettings import (\n", + " JMinSettings,\n", + " JMinSettingsElectronic,\n", + " JMinSettingsFluid,\n", + " JMinSettingsIonic,\n", + " JMinSettingsLattice,\n", + ")\n", + "from atomate2.jdftx.io.JOutStructures import JOutStructures\n", "\n", "\n", - "class ClassPrintFormatter():\n", + "class ClassPrintFormatter:\n", " def __str__(self) -> str:\n", - " '''generic means of printing class to command line in readable format'''\n", - " return str(self.__class__) + '\\n' + '\\n'.join((str(item) + ' = ' + str(self.__dict__[item]) for item in sorted(self.__dict__)))\n", + " \"\"\"generic means of printing class to command line in readable format\"\"\"\n", + " return (\n", + " str(self.__class__)\n", + " + \"\\n\"\n", + " + \"\\n\".join(\n", + " str(item) + \" = \" + str(self.__dict__[item])\n", + " for item in sorted(self.__dict__)\n", + " )\n", + " )\n", "\n", "\n", - "def get_start_lines(text: list[str], start_key: Optional[str]=\"*************** JDFTx\", add_end: Optional[bool]=False) -> list[int]:\n", - " '''\n", + "def get_start_lines(\n", + " text: list[str],\n", + " start_key: Optional[str] = \"*************** JDFTx\",\n", + " add_end: Optional[bool] = False,\n", + ") -> list[int]:\n", + " \"\"\"\n", " Get the line numbers corresponding to the beginning of seperate JDFTx calculations\n", " (in case of multiple calculations appending the same out file)\n", "\n", " Args:\n", " text: output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " start_lines = []\n", " for i, line in enumerate(text):\n", " if start_key in line:\n", @@ -145,9 +75,10 @@ " start_lines.append(i)\n", " return start_lines\n", "\n", + "\n", "def find_key_first(key_input, tempfile):\n", - " '''\n", - " Finds first instance of key in output file. \n", + " \"\"\"\n", + " Finds first instance of key in output file.\n", "\n", " Parameters\n", " ----------\n", @@ -155,10 +86,10 @@ " key string to match\n", " tempfile: List[str]\n", " output from readlines() function in read_file method\n", - " '''\n", + " \"\"\"\n", " key_input = str(key_input)\n", " line = None\n", - " for i in range(0,len(tempfile)):\n", + " for i in range(len(tempfile)):\n", " if key_input in tempfile[i]:\n", " line = i\n", " break\n", @@ -166,8 +97,8 @@ "\n", "\n", "def find_key(key_input, tempfile):\n", - " '''\n", - " Finds last instance of key in output file. \n", + " \"\"\"\n", + " Finds last instance of key in output file.\n", "\n", " Parameters\n", " ----------\n", @@ -175,7 +106,7 @@ " key string to match\n", " tempfile: List[str]\n", " output from readlines() function in read_file method\n", - " '''\n", + " \"\"\"\n", " key_input = str(key_input)\n", " line = None\n", " lines = find_all_key(key_input, tempfile)\n", @@ -188,8 +119,14 @@ " return line\n", "\n", "\n", - "def find_first_range_key(key_input: str, tempfile: list[str], startline: int=0, endline: int=-1, skip_pound:bool = False) -> list[int]:\n", - " '''\n", + "def find_first_range_key(\n", + " key_input: str,\n", + " tempfile: list[str],\n", + " startline: int = 0,\n", + " endline: int = -1,\n", + " skip_pound: bool = False,\n", + ") -> list[int]:\n", + " \"\"\"\n", " Find all lines that exactly begin with key_input in a range of lines\n", "\n", " Parameters\n", @@ -209,20 +146,20 @@ " -------\n", " L: list[int]\n", " list of line numbers where key_input occurs\n", - " \n", - " '''\n", + "\n", + " \"\"\"\n", " key_input = str(key_input)\n", " startlen = len(key_input)\n", " L = []\n", "\n", " if endline == -1:\n", " endline = len(tempfile)\n", - " for i in range(startline,endline):\n", + " for i in range(startline, endline):\n", " line = tempfile[i]\n", " if skip_pound == True:\n", - " for j in range(10): #repeat to make sure no really weird formatting\n", + " for j in range(10): # repeat to make sure no really weird formatting\n", " line = line.lstrip()\n", - " line = line.lstrip('#')\n", + " line = line.lstrip(\"#\")\n", " line = line[0:startlen]\n", " if line == key_input:\n", " L.append(i)\n", @@ -230,33 +167,35 @@ " L = [len(tempfile)]\n", " return L\n", "\n", + "\n", "def key_exists(key_input, tempfile):\n", " line = find_key(key_input, tempfile)\n", " if line == None:\n", " return False\n", - " else:\n", - " return True\n", + " return True\n", + "\n", "\n", - "def find_all_key(key_input, tempfile, startline = 0):\n", + "def find_all_key(key_input, tempfile, startline=0):\n", " # Ben: I don't think this is deprecated by find_first_range_key, since this function\n", " # doesn't require the key to be at the beginning of the line\n", - " #DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key\n", - " #finds all lines where key occurs in in lines\n", - " L = [] #default\n", + " # DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key\n", + " # finds all lines where key occurs in in lines\n", + " L = [] # default\n", " key_input = str(key_input)\n", - " for i in range(startline,len(tempfile)):\n", + " for i in range(startline, len(tempfile)):\n", " if key_input in tempfile[i]:\n", " L.append(i)\n", " return L\n", "\n", + "\n", "@dataclass\n", "class JDFTXOutfileSlice(ClassPrintFormatter):\n", - " '''\n", + " \"\"\"\n", " A class to read and process a JDFTx out file\n", "\n", " Attributes:\n", " see JDFTx documentation for tag info and typing\n", - " '''\n", + " \"\"\"\n", "\n", " prefix: str = None\n", "\n", @@ -281,9 +220,16 @@ "\n", " # grouping fields related to electronic parameters.\n", " # Used by the get_electronic_output() method\n", - " _electronic_output = [ \n", - " \"EFermi\", \"Egap\", \"Emin\", \"Emax\", \"HOMO\",\n", - " \"LUMO\", \"HOMO_filling\", \"LUMO_filling\", \"is_metal\"\n", + " _electronic_output = [\n", + " \"EFermi\",\n", + " \"Egap\",\n", + " \"Emin\",\n", + " \"Emax\",\n", + " \"HOMO\",\n", + " \"LUMO\",\n", + " \"HOMO_filling\",\n", + " \"LUMO_filling\",\n", + " \"is_metal\",\n", " ]\n", " EFermi: float = None\n", " Egap: float = None\n", @@ -336,76 +282,70 @@ "\n", " @property\n", " def t_s(self) -> float:\n", - " '''\n", + " \"\"\"\n", " Returns the total time in seconds for the calculation\n", "\n", " Returns:\n", " -------\n", " t_s: float\n", " The total time in seconds for the calculation\n", - " '''\n", + " \"\"\"\n", " t_s = None\n", " if self.jstrucs:\n", " t_s = self.jstrucs.t_s\n", " return t_s\n", - " \n", "\n", " @property\n", " def is_converged(self) -> bool:\n", - " '''\n", + " \"\"\"\n", " Returns True if the electronic and geometric optimization have converged\n", " (or only the former if a single-point calculation)\n", - " '''\n", + " \"\"\"\n", " converged = self.jstrucs.elec_converged\n", " if self.geom_opt:\n", " converged = converged and self.jstrucs.geom_converged\n", " return converged\n", "\n", - "\n", " @property\n", " def trajectory(self) -> Trajectory:\n", - " '''\n", + " \"\"\"\n", " Returns a pymatgen trajectory object\n", - " '''\n", + " \"\"\"\n", " constant_lattice = self.jsettings_lattice.nIterations == 0\n", " traj = Trajectory.from_structures(\n", - " structures=self.jstrucs,\n", - " constant_lattice=constant_lattice\n", + " structures=self.jstrucs, constant_lattice=constant_lattice\n", " )\n", " return traj\n", "\n", - " \n", " @property\n", " def electronic_output(self) -> dict:\n", - " '''\n", + " \"\"\"\n", " Return a dictionary with all relevant electronic information.\n", " Returns values corresponding to these keys in _electronic_output\n", " field.\n", - " '''\n", + " \"\"\"\n", " dct = {}\n", " for field in self.__dataclass_fields__:\n", " if field in self._electronic_output:\n", " value = getattr(self, field)\n", " dct[field] = value\n", " return dct\n", - " \n", - " \n", + "\n", " @property\n", " def structure(self) -> Structure:\n", " structure = self.jstrucs[-1]\n", " return structure\n", - " \n", - " \n", + "\n", " @classmethod\n", " def from_out_slice(cls, text: list[str]):\n", - " '''\n", + " \"\"\"\n", " Read slice of out file into a JDFTXOutfileSlice instance\n", "\n", " Parameters:\n", " ----------\n", " text: list[str]\n", " file to read\n", - " '''\n", + " \"\"\"\n", " instance = cls()\n", "\n", " instance._set_min_settings(text)\n", @@ -413,7 +353,7 @@ " instance._set_jstrucs(text)\n", " instance.prefix = instance._get_prefix(text)\n", " spintype, Nspin = instance._get_spinvars(text)\n", - " instance.xc_func =instance._get_xc_func(text)\n", + " instance.xc_func = instance._get_xc_func(text)\n", " instance.spintype = spintype\n", " instance.Nspin = Nspin\n", " broadening_type, broadening = instance._get_broadeningvars(text)\n", @@ -437,38 +377,33 @@ " instance._set_lattice_vars(text)\n", " instance.has_solvation = instance.check_solvation()\n", "\n", - " \n", - "\n", - " #@ Cooper added @#\n", - " instance.is_gc = key_exists('target-mu', text)\n", + " # @ Cooper added @#\n", + " instance.is_gc = key_exists(\"target-mu\", text)\n", " instance._set_ecomponents(text)\n", " # instance._build_trajectory(templines)\n", "\n", " return instance\n", - " \n", "\n", " def _get_xc_func(self, text: list[str]) -> str:\n", - " '''\n", + " \"\"\"\n", " Get the exchange-correlation functional used in the calculation\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " \n", + "\n", " Returns\n", " -------\n", " xc_func: str\n", " exchange-correlation functional used\n", - " '''\n", - " line = find_key('elec-ex-corr', text)\n", + " \"\"\"\n", + " line = find_key(\"elec-ex-corr\", text)\n", " xc_func = text[line].strip().split()[-1].strip()\n", " return xc_func\n", - " \n", - " \n", "\n", " def _get_prefix(self, text: list[str]) -> str:\n", - " '''\n", + " \"\"\"\n", " Get output prefix from the out file\n", "\n", " Parameters\n", @@ -480,16 +415,16 @@ " -------\n", " prefix: str\n", " prefix of dump files for JDFTx calculation\n", - " '''\n", + " \"\"\"\n", " prefix = None\n", - " line = find_key('dump-name', text)\n", + " line = find_key(\"dump-name\", text)\n", " dumpname = text[line].split()[1]\n", " if \".\" in dumpname:\n", - " prefix = dumpname.split('.')[0]\n", + " prefix = dumpname.split(\".\")[0]\n", " return prefix\n", - " \n", + "\n", " def _get_spinvars(self, text: list[str]) -> tuple[str, int]:\n", - " '''\n", + " \"\"\"\n", " Set spintype and Nspin from out file text for instance\n", "\n", " Parameters\n", @@ -503,20 +438,20 @@ " type of spin in calculation\n", " Nspin: int\n", " number of spin types in calculation\n", - " '''\n", - " line = find_key('spintype ', text)\n", + " \"\"\"\n", + " line = find_key(\"spintype \", text)\n", " spintype = text[line].split()[1]\n", - " if spintype == 'no-spin':\n", + " if spintype == \"no-spin\":\n", " spintype = None\n", " Nspin = 1\n", - " elif spintype == 'z-spin':\n", + " elif spintype == \"z-spin\":\n", " Nspin = 2\n", " else:\n", - " raise NotImplementedError('have not considered this spin yet')\n", + " raise NotImplementedError(\"have not considered this spin yet\")\n", " return spintype, Nspin\n", - " \n", - " def _get_broadeningvars(self, text:list[str]) -> tuple[str, float]:\n", - " '''\n", + "\n", + " def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]:\n", + " \"\"\"\n", " Get broadening type and value from out file text\n", "\n", " Parameters\n", @@ -530,18 +465,18 @@ " type of electronic smearing\n", " broadening: float\n", " parameter for electronic smearing\n", - " '''\n", - " line = find_key('elec-smearing ', text)\n", - " if not line is None:\n", + " \"\"\"\n", + " line = find_key(\"elec-smearing \", text)\n", + " if line is not None:\n", " broadening_type = text[line].split()[1]\n", " broadening = float(text[line].split()[2])\n", " else:\n", " broadening_type = None\n", " broadening = 0\n", " return broadening_type, broadening\n", - " \n", - " def _get_truncationvars(self, text:list[str]) -> tuple[str, float]:\n", - " '''\n", + "\n", + " def _get_truncationvars(self, text: list[str]) -> tuple[str, float]:\n", + " \"\"\"\n", " Get truncation type and value from out file text\n", "\n", " Parameters\n", @@ -555,54 +490,58 @@ " type of coulomb truncation\n", " truncation_radius: float | None\n", " radius of truncation (if truncation_type is spherical)\n", - " '''\n", - " maptypes = {'Periodic': None, 'Slab': 'slab', 'Cylindrical': 'wire', 'Wire': 'wire',\n", - " 'Spherical': 'spherical', 'Isolated': 'box'}\n", - " line = find_key('coulomb-interaction', text)\n", + " \"\"\"\n", + " maptypes = {\n", + " \"Periodic\": None,\n", + " \"Slab\": \"slab\",\n", + " \"Cylindrical\": \"wire\",\n", + " \"Wire\": \"wire\",\n", + " \"Spherical\": \"spherical\",\n", + " \"Isolated\": \"box\",\n", + " }\n", + " line = find_key(\"coulomb-interaction\", text)\n", " truncation_type = None\n", " truncation_radius = None\n", - " if not line is None:\n", + " if line is not None:\n", " truncation_type = text[line].split()[1]\n", " truncation_type = maptypes[truncation_type]\n", " direc = None\n", " if len(text[line].split()) == 3:\n", " direc = text[line].split()[2]\n", - " if truncation_type == 'slab' and direc != '001':\n", - " raise ValueError('BGW slab Coulomb truncation must be along z!')\n", - " if truncation_type == 'wire' and direc != '001':\n", - " raise ValueError('BGW wire Coulomb truncation must be periodic in z!')\n", - " if truncation_type == 'error':\n", - " raise ValueError('Problem with this truncation!')\n", - " if truncation_type == 'spherical':\n", - " line = find_key('Initialized spherical truncation of radius', text)\n", + " if truncation_type == \"slab\" and direc != \"001\":\n", + " raise ValueError(\"BGW slab Coulomb truncation must be along z!\")\n", + " if truncation_type == \"wire\" and direc != \"001\":\n", + " raise ValueError(\"BGW wire Coulomb truncation must be periodic in z!\")\n", + " if truncation_type == \"error\":\n", + " raise ValueError(\"Problem with this truncation!\")\n", + " if truncation_type == \"spherical\":\n", + " line = find_key(\"Initialized spherical truncation of radius\", text)\n", " truncation_radius = float(text[line].split()[5]) / ang_to_bohr\n", " return truncation_type, truncation_radius\n", - " \n", - " \n", - " def _get_pw_cutoff(self, text:list[str]) -> float:\n", - " '''\n", + "\n", + " def _get_pw_cutoff(self, text: list[str]) -> float:\n", + " \"\"\"\n", " Get the electron cutoff from the out file text\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " line = find_key('elec-cutoff ', text)\n", + " \"\"\"\n", + " line = find_key(\"elec-cutoff \", text)\n", " pwcut = float(text[line].split()[1]) * Ha_to_eV\n", " return pwcut\n", - " \n", - " \n", - " def _get_rho_cutoff(self, text:list[str]) -> float:\n", - " '''\n", + "\n", + " def _get_rho_cutoff(self, text: list[str]) -> float:\n", + " \"\"\"\n", " Get the electron cutoff from the out file text\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " line = find_key('elec-cutoff ', text)\n", + " \"\"\"\n", + " line = find_key(\"elec-cutoff \", text)\n", " lsplit = text[line].split()\n", " if len(lsplit) == 3:\n", " rhocut = float(lsplit[2]) * Ha_to_eV\n", @@ -612,77 +551,77 @@ " pwcut = self._get_pw_cutoff(text)\n", " rhocut = float(pwcut * 4)\n", " return rhocut\n", - " \n", "\n", - " def _get_fftgrid(self, text:list[str]) -> list[int]:\n", - " '''\n", + " def _get_fftgrid(self, text: list[str]) -> list[int]:\n", + " \"\"\"\n", " Get the FFT grid from the out file text\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " line = find_key_first('Chosen fftbox size', text)\n", + " \"\"\"\n", + " line = find_key_first(\"Chosen fftbox size\", text)\n", " fftgrid = [int(x) for x in text[line].split()[6:9]]\n", " return fftgrid\n", - " \n", "\n", - " def _get_kgrid(self, text:list[str]) -> list[int]:\n", - " '''\n", + " def _get_kgrid(self, text: list[str]) -> list[int]:\n", + " \"\"\"\n", " Get the kpoint grid from the out file text\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " line = find_key('kpoint-folding ', text)\n", + " \"\"\"\n", + " line = find_key(\"kpoint-folding \", text)\n", " kgrid = [int(x) for x in text[line].split()[1:4]]\n", " return kgrid\n", - " \n", - " \n", - " def _get_eigstats_varsdict(self, text:list[str], prefix:str | None) -> dict[str, float]:\n", - " '''\n", + "\n", + " def _get_eigstats_varsdict(\n", + " self, text: list[str], prefix: str | None\n", + " ) -> dict[str, float]:\n", + " \"\"\"\n", " Get the eigenvalue statistics from the out file text\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", " prefix: str\n", " prefix for the eigStats section in the out file\n", - " \n", + "\n", " Returns\n", " -------\n", " varsdict: dict[str, float]\n", " dictionary of eigenvalue statistics\n", - " '''\n", + " \"\"\"\n", " varsdict = {}\n", " _prefix = \"\"\n", - " if not prefix is None:\n", + " if prefix is not None:\n", " _prefix = f\"{prefix}.\"\n", - " line = find_key(f'Dumping \\'{_prefix}eigStats\\' ...', text)\n", + " line = find_key(f\"Dumping '{_prefix}eigStats' ...\", text)\n", " if line is None:\n", - " raise ValueError('Must run DFT job with \"dump End EigStats\" to get summary gap information!')\n", - " varsdict[\"Emin\"] = float(text[line+1].split()[1]) * Ha_to_eV\n", - " varsdict[\"HOMO\"] = float(text[line+2].split()[1]) * Ha_to_eV\n", - " varsdict[\"EFermi\"] = float(text[line+3].split()[2]) * Ha_to_eV\n", - " varsdict[\"LUMO\"] = float(text[line+4].split()[1]) * Ha_to_eV\n", - " varsdict[\"Emax\"] = float(text[line+5].split()[1]) * Ha_to_eV\n", - " varsdict[\"Egap\"] = float(text[line+6].split()[2]) * Ha_to_eV\n", + " raise ValueError(\n", + " 'Must run DFT job with \"dump End EigStats\" to get summary gap information!'\n", + " )\n", + " varsdict[\"Emin\"] = float(text[line + 1].split()[1]) * Ha_to_eV\n", + " varsdict[\"HOMO\"] = float(text[line + 2].split()[1]) * Ha_to_eV\n", + " varsdict[\"EFermi\"] = float(text[line + 3].split()[2]) * Ha_to_eV\n", + " varsdict[\"LUMO\"] = float(text[line + 4].split()[1]) * Ha_to_eV\n", + " varsdict[\"Emax\"] = float(text[line + 5].split()[1]) * Ha_to_eV\n", + " varsdict[\"Egap\"] = float(text[line + 6].split()[2]) * Ha_to_eV\n", " return varsdict\n", - " \n", - " \n", - " def _set_eigvars(self, text:list[str]) -> None:\n", - " '''\n", + "\n", + " def _set_eigvars(self, text: list[str]) -> None:\n", + " \"\"\"\n", " Set the eigenvalue statistics variables\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " eigstats = self._get_eigstats_varsdict(text, self.prefix)\n", " self.Emin = eigstats[\"Emin\"]\n", " self.HOMO = eigstats[\"HOMO\"]\n", @@ -690,10 +629,9 @@ " self.LUMO = eigstats[\"LUMO\"]\n", " self.Emax = eigstats[\"Emax\"]\n", " self.Egap = eigstats[\"Egap\"]\n", - " \n", "\n", - " def _get_pp_type(self, text:list[str]) -> str:\n", - " '''\n", + " def _get_pp_type(self, text: list[str]) -> str:\n", + " \"\"\"\n", " Get the pseudopotential type used in calculation\n", "\n", " Parameters\n", @@ -705,7 +643,7 @@ " ----------\n", " pptype: str\n", " Pseudopotential library used\n", - " '''\n", + " \"\"\"\n", " skey = \"Reading pseudopotential file\"\n", " line = find_key(skey, text)\n", " ppfile_example = text[line].split(skey)[1].split(\":\")[0].strip(\"'\")\n", @@ -713,7 +651,7 @@ " readable = [\"GBRV\", \"SG15\"]\n", " for _pptype in readable:\n", " if _pptype in ppfile_example:\n", - " if not pptype is None:\n", + " if pptype is not None:\n", " if ppfile_example.index(pptype) < ppfile_example.index(_pptype):\n", " pptype = _pptype\n", " else:\n", @@ -721,63 +659,66 @@ " else:\n", " pptype = _pptype\n", " if pptype is None:\n", - " raise ValueError(f\"Could not determine pseudopotential type from file name {ppfile_example}\")\n", + " raise ValueError(\n", + " f\"Could not determine pseudopotential type from file name {ppfile_example}\"\n", + " )\n", " return pptype\n", - " \n", - " \n", - " def _set_pseudo_vars(self, text:list[str]) -> None:\n", - " '''\n", - " Set the pseudopotential variables \n", + "\n", + " def _set_pseudo_vars(self, text: list[str]) -> None:\n", + " \"\"\"\n", + " Set the pseudopotential variables\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " self.pp_type = self._get_pp_type(text)\n", " if self.pp_type == \"SG15\":\n", " self._set_pseudo_vars_SG15(text)\n", " elif self.pp_type == \"GBRV\":\n", " self._set_pseudo_vars_GBRV(text)\n", - " \n", - " \n", - " def _set_pseudo_vars_SG15(self, text:list[str]) -> None:\n", - " '''\n", + "\n", + " def _set_pseudo_vars_SG15(self, text: list[str]) -> None:\n", + " \"\"\"\n", " Set the pseudopotential variables for SG15 pseudopotentials\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " startline = find_key('---------- Setting up pseudopotentials ----------', text)\n", - " endline = find_first_range_key('Initialized ', text, startline = startline)[0]\n", - " lines = find_all_key('valence electrons', text)\n", + " \"\"\"\n", + " startline = find_key(\"---------- Setting up pseudopotentials ----------\", text)\n", + " endline = find_first_range_key(\"Initialized \", text, startline=startline)[0]\n", + " lines = find_all_key(\"valence electrons\", text)\n", " lines = [x for x in lines if x < endline and x > startline]\n", " atom_total_elec = [int(float(text[x].split()[0])) for x in lines]\n", " total_elec_dict = dict(zip(self.atom_types, atom_total_elec))\n", - " element_total_electrons = np.array([total_elec_dict[x] for x in self.atom_elements])\n", - " element_valence_electrons = np.array([atom_valence_electrons[x] for x in self.atom_elements])\n", + " element_total_electrons = np.array(\n", + " [total_elec_dict[x] for x in self.atom_elements]\n", + " )\n", + " element_valence_electrons = np.array(\n", + " [atom_valence_electrons[x] for x in self.atom_elements]\n", + " )\n", " element_semicore_electrons = element_total_electrons - element_valence_electrons\n", " self.total_electrons_uncharged = np.sum(element_total_electrons)\n", " self.valence_electrons_uncharged = np.sum(element_valence_electrons)\n", " self.semicore_electrons_uncharged = np.sum(element_semicore_electrons)\n", " self.semicore_electrons = self.semicore_electrons_uncharged\n", - " self.valence_electrons = self.total_electrons - self.semicore_electrons #accounts for if system is charged\n", - "\n", + " self.valence_electrons = (\n", + " self.total_electrons - self.semicore_electrons\n", + " ) # accounts for if system is charged\n", "\n", - " def _set_pseudo_vars_GBRV(self, text:list[str]) -> None:\n", - " ''' TODO: implement this method\n", - " '''\n", + " def _set_pseudo_vars_GBRV(self, text: list[str]) -> None:\n", + " \"\"\"TODO: implement this method\"\"\"\n", " self.total_electrons_uncharged = None\n", " self.valence_electrons_uncharged = None\n", " self.semicore_electrons_uncharged = None\n", " self.semicore_electrons = None\n", " self.valence_electrons = None\n", "\n", - "\n", - " def _collect_settings_lines(self, text:list[str], start_flag:str) -> list[int]:\n", - " '''\n", + " def _collect_settings_lines(self, text: list[str], start_flag: str) -> list[int]:\n", + " \"\"\"\n", " Collect the lines of settings from the out file text\n", "\n", " Parameters\n", @@ -791,7 +732,7 @@ " -------\n", " lines: list[int]\n", " list of line numbers where settings occur\n", - " '''\n", + " \"\"\"\n", " started = False\n", " lines = []\n", " for i, line in enumerate(text):\n", @@ -802,14 +743,13 @@ " started = False\n", " elif start_flag in line:\n", " started = True\n", - " #lines.append(i) # we DONT want to do this\n", + " # lines.append(i) # we DONT want to do this\n", " elif len(lines):\n", " break\n", " return lines\n", - " \n", "\n", - " def _create_settings_dict(self, text:list[str], start_flag:str) -> dict:\n", - " '''\n", + " def _create_settings_dict(self, text: list[str], start_flag: str) -> dict:\n", + " \"\"\"\n", " Create a dictionary of settings from the out file text\n", "\n", " Parameters\n", @@ -823,7 +763,7 @@ " -------\n", " settings_dict: dict\n", " dictionary of settings\n", - " '''\n", + " \"\"\"\n", " lines = self._collect_settings_lines(text, start_flag)\n", " settings_dict = {}\n", " for line in lines:\n", @@ -832,121 +772,122 @@ " value = line_text_list[1]\n", " settings_dict[key] = value\n", " return settings_dict\n", - " \n", - " \n", - " def _get_settings_object(self, text:list[str], settings_class: JMinSettings) -> JMinSettings:\n", - " '''\n", + "\n", + " def _get_settings_object(\n", + " self, text: list[str], settings_class: JMinSettings\n", + " ) -> JMinSettings:\n", + " \"\"\"\n", " Get the settings object from the out file text\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", " settings_class: JMinSettings\n", " settings class to create object from\n", - " \n", + "\n", " Returns\n", " -------\n", " settings_obj: JMinSettings\n", " settings object\n", - " '''\n", + " \"\"\"\n", " settings_dict = self._create_settings_dict(text, settings_class.start_flag)\n", " if len(settings_dict):\n", " settings_obj = settings_class(**settings_dict)\n", " else:\n", " settings_obj = None\n", " return settings_obj\n", - " \n", "\n", - " def _set_min_settings(self, text:list[str]) -> None:\n", - " '''\n", + " def _set_min_settings(self, text: list[str]) -> None:\n", + " \"\"\"\n", " Set the settings objects from the out file text\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid)\n", - " self.jsettings_electronic = self._get_settings_object(text, JMinSettingsElectronic)\n", + " self.jsettings_electronic = self._get_settings_object(\n", + " text, JMinSettingsElectronic\n", + " )\n", " self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice)\n", " self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic)\n", - " \n", "\n", - " def _set_geomopt_vars(self, text:list[str]) -> None:\n", - " ''' \n", + " def _set_geomopt_vars(self, text: list[str]) -> None:\n", + " \"\"\"\n", " Set vars geom_opt and geom_opt_type for initializing self.jstrucs\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " if self.jsettings_ionic is None or self.jsettings_lattice is None:\n", " self._set_min_settings(text)\n", - " #\n", " if self.jsettings_ionic is None or self.jsettings_lattice is None:\n", " raise ValueError(\"Unknown issue in setting settings objects\")\n", + " if self.jsettings_lattice.nIterations > 0:\n", + " self.geom_opt = True\n", + " self.geom_opt_type = \"lattice\"\n", + " elif self.jsettings_ionic.nIterations > 0:\n", + " self.geom_opt = True\n", + " self.geom_opt_type = \"ionic\"\n", " else:\n", - " if self.jsettings_lattice.nIterations > 0:\n", - " self.geom_opt = True\n", - " self.geom_opt_type = \"lattice\"\n", - " elif self.jsettings_ionic.nIterations > 0:\n", - " self.geom_opt = True\n", - " self.geom_opt_type = \"ionic\"\n", - " else:\n", - " self.geom_opt = False\n", - " self.geom_opt_type = \"single point\"\n", + " self.geom_opt = False\n", + " self.geom_opt_type = \"single point\"\n", "\n", - "\n", - " def _set_jstrucs(self, text:list[str]) -> None:\n", - " '''\n", + " def _set_jstrucs(self, text: list[str]) -> None:\n", + " \"\"\"\n", " Set the JStructures object from the out file text\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type)\n", "\n", - "\n", " def _set_orb_fillings(self) -> None:\n", - " '''\n", + " \"\"\"\n", " Calculate and set HOMO and LUMO fillings\n", - " '''\n", + " \"\"\"\n", " if self.broadening_type is not None:\n", - " self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.HOMO, self.EFermi)\n", - " self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(self.broadening_type, self.broadening, self.LUMO, self.EFermi)\n", + " self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling(\n", + " self.broadening_type, self.broadening, self.HOMO, self.EFermi\n", + " )\n", + " self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling(\n", + " self.broadening_type, self.broadening, self.LUMO, self.EFermi\n", + " )\n", " else:\n", - " self.HOMO_filling = (2 / self.Nspin)\n", + " self.HOMO_filling = 2 / self.Nspin\n", " self.LUMO_filling = 0\n", "\n", - "\n", - " def _set_fluid(self, text: list[str]) -> None: # Is this redundant to the fluid settings?\n", - " '''\n", + " def _set_fluid(\n", + " self, text: list[str]\n", + " ) -> None: # Is this redundant to the fluid settings?\n", + " \"\"\"\n", " Set the fluid class variable\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " line = find_first_range_key('fluid ', text)\n", + " \"\"\"\n", + " line = find_first_range_key(\"fluid \", text)\n", " self.fluid = text[line[0]].split()[1]\n", - " if self.fluid == 'None':\n", + " if self.fluid == \"None\":\n", " self.fluid = None\n", "\n", - "\n", - " def _set_total_electrons(self, text:str) -> None:\n", - " '''\n", + " def _set_total_electrons(self, text: str) -> None:\n", + " \"\"\"\n", " Set the total_Electrons class variable\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " total_electrons = self.jstrucs[-1].elecMinData[-1].nElectrons\n", " self.total_electrons = total_electrons\n", " # lines = find_all_key('nElectrons', text)\n", @@ -955,61 +896,60 @@ " # else:\n", " # idx = 1 #nElectrons was not printed in scf iterations then\n", " # self.total_electrons = float(text[lines[-1]].split()[idx])\n", - " \n", "\n", " def _set_Nbands(self, text: list[str]) -> None:\n", - " '''\n", + " \"\"\"\n", " Set the Nbands class variable\n", "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", - " lines = find_all_key('elec-n-bands', text)\n", + " \"\"\"\n", + " lines = find_all_key(\"elec-n-bands\", text)\n", " line = lines[0]\n", " nbands = int(text[line].strip().split()[-1].strip())\n", " self.Nbands = nbands\n", - " \n", "\n", " def _set_atom_vars(self, text: list[str]) -> None:\n", - " '''\n", + " \"\"\"\n", " Set the atom variables\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", - " output of read_file for out file'''\n", - " startline = find_key('Input parsed successfully', text)\n", - " endline = find_key('---------- Initializing the Grid ----------', text)\n", - " lines = find_first_range_key('ion ', text, startline = startline, endline = endline)\n", + " output of read_file for out file\"\"\"\n", + " startline = find_key(\"Input parsed successfully\", text)\n", + " endline = find_key(\"---------- Initializing the Grid ----------\", text)\n", + " lines = find_first_range_key(\"ion \", text, startline=startline, endline=endline)\n", " atom_elements = [text[x].split()[1] for x in lines]\n", " self.Nat = len(atom_elements)\n", " atom_coords = [text[x].split()[2:5] for x in lines]\n", - " self.atom_coords_initial = np.array(atom_coords, dtype = float)\n", + " self.atom_coords_initial = np.array(atom_coords, dtype=float)\n", " atom_types = []\n", " for x in atom_elements:\n", - " if not x in atom_types:\n", + " if x not in atom_types:\n", " atom_types.append(x)\n", " self.atom_elements = atom_elements\n", " mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1)))\n", " self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements]\n", " self.atom_types = atom_types\n", - " line = find_key('# Ionic positions in', text) + 1\n", - " coords = np.array([text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype = float)\n", + " line = find_key(\"# Ionic positions in\", text) + 1\n", + " coords = np.array(\n", + " [text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype=float\n", + " )\n", " self.atom_coords_final = coords\n", " self.atom_coords = self.atom_coords_final.copy()\n", - " \n", "\n", " def _set_lattice_vars(self, text: list[str]) -> None:\n", - " '''\n", + " \"\"\"\n", " Set the lattice variables\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " self.lattice_initial = self.jstrucs[0].lattice.matrix\n", " self.lattice_final = self.jstrucs[-1].lattice.matrix\n", " self.lattice = self.lattice_final.copy()\n", @@ -1026,82 +966,82 @@ " # self.lattice = lattice_final.copy()\n", " # else:\n", " # self.lattice = lattice_initial.copy()\n", - " self.a, self.b, self.c = np.sum(self.lattice**2, axis = 1)**0.5\n", - "\n", + " self.a, self.b, self.c = np.sum(self.lattice**2, axis=1) ** 0.5\n", "\n", " def _set_ecomponents(self, text: list[str]) -> None:\n", - " '''\n", + " \"\"\"\n", " Set the energy components dictionary\n", - " \n", + "\n", " Parameters\n", " ----------\n", " text: list[str]\n", " output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " line = find_key(\"# Energy components:\", text)\n", " self.Ecomponents = self._read_ecomponents(line, text)\n", "\n", - "\n", " def calculate_filling(self, broadening_type, broadening, eig, EFermi):\n", - " #most broadening implementations do not have the denominator factor of 2, but JDFTx does currently\n", + " # most broadening implementations do not have the denominator factor of 2, but JDFTx does currently\n", " # remove if use this for other code outfile reading\n", " x = (eig - EFermi) / (2.0 * broadening)\n", - " if broadening_type == 'Fermi':\n", + " if broadening_type == \"Fermi\":\n", " filling = 0.5 * (1 - np.tanh(x))\n", - " elif broadening_type == 'Gauss':\n", + " elif broadening_type == \"Gauss\":\n", " filling = 0.5 * (1 - math.erf(x))\n", - " elif broadening_type == 'MP1':\n", + " elif broadening_type == \"MP1\":\n", " filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5)\n", - " elif broadening_type == 'Cold':\n", - " filling = 0.5* (1 - math.erf(x + 0.5**0.5)) + np.exp(-1 * (x + 0.5**0.5)**2) / (2 * np.pi)**0.5\n", + " elif broadening_type == \"Cold\":\n", + " filling = (\n", + " 0.5 * (1 - math.erf(x + 0.5**0.5))\n", + " + np.exp(-1 * (x + 0.5**0.5) ** 2) / (2 * np.pi) ** 0.5\n", + " )\n", " else:\n", - " raise NotImplementedError('Have not added other broadening types')\n", + " raise NotImplementedError(\"Have not added other broadening types\")\n", "\n", " return filling\n", - " \n", "\n", " def _determine_is_metal(self) -> bool:\n", - " '''\n", + " \"\"\"\n", " Determine if the system is a metal based on the fillings of HOMO and LUMO\n", "\n", " Returns\n", " --------\n", " is_metal: bool\n", " True if system is metallic\n", - " '''\n", + " \"\"\"\n", " TOL_PARTIAL = 0.01\n", " is_metal = True\n", - " if self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL:\n", + " if (\n", + " self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL)\n", + " and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL\n", + " ):\n", " is_metal = False\n", " return is_metal\n", - " \n", "\n", " def check_solvation(self) -> bool:\n", - " '''\n", + " \"\"\"\n", " Check if calculation used implicit solvation\n", - " \n", + "\n", " Returns\n", " --------\n", " has_solvation: bool\n", " True if calculation used implicit solvation\n", - " '''\n", + " \"\"\"\n", " has_solvation = self.fluid is not None\n", " return has_solvation\n", - " \n", "\n", " def write():\n", - " #don't need a write method since will never do that\n", - " return NotImplementedError('There is no need to write a JDFTx out file')\n", - " \n", + " # don't need a write method since will never do that\n", + " return NotImplementedError(\"There is no need to write a JDFTx out file\")\n", "\n", " def _build_trajectory(self, text):\n", - " '''\n", + " \"\"\"\n", " Builds the trajectory lists and sets the instance attributes.\n", - " \n", - " '''\n", + "\n", + " \"\"\"\n", " # Needs to handle LatticeMinimize and IonicMinimize steps in one run\n", " # can do this by checking if lattice vectors block is present and if\n", - " # so adding it to the lists. If it isn't present, copy the last \n", + " # so adding it to the lists. If it isn't present, copy the last\n", " # lattice from the list.\n", " # initialize lattice list with starting lattice and remove it\n", " # from the list after iterating through all the optimization steps\n", @@ -1110,64 +1050,87 @@ " trajectory_forces = []\n", " trajectory_ecomponents = []\n", "\n", - " ion_lines = find_first_range_key('# Ionic positions in', text)\n", - " force_lines = find_first_range_key('# Forces in', text)\n", - " ecomp_lines = find_first_range_key('# Energy components:', text)\n", + " ion_lines = find_first_range_key(\"# Ionic positions in\", text)\n", + " force_lines = find_first_range_key(\"# Forces in\", text)\n", + " ecomp_lines = find_first_range_key(\"# Energy components:\", text)\n", " # print(ion_lines, force_lines, ecomp_lines)\n", - " for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)):\n", - " coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float)\n", - " forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float)\n", + " for iline, ion_line, force_line, ecomp_line in enumerate(\n", + " zip(ion_lines, force_lines, ecomp_lines)\n", + " ):\n", + " coords = np.array(\n", + " [\n", + " text[i].split()[2:5]\n", + " for i in range(ion_line + 1, ion_line + self.Nat + 1)\n", + " ],\n", + " dtype=float,\n", + " )\n", + " forces = np.array(\n", + " [\n", + " text[i].split()[2:5]\n", + " for i in range(force_line + 1, force_line + self.Nat + 1)\n", + " ],\n", + " dtype=float,\n", + " )\n", " ecomp = self._read_ecomponents(ecomp_line, text)\n", - " lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1])\n", - " if len(lattice_lines) == 0: # if no lattice lines found, append last lattice\n", + " lattice_lines = find_first_range_key(\n", + " \"# Lattice vectors:\",\n", + " text,\n", + " startline=ion_line,\n", + " endline=ion_lines[iline - 1],\n", + " )\n", + " if (\n", + " len(lattice_lines) == 0\n", + " ): # if no lattice lines found, append last lattice\n", " trajectory_lattice.append(trajectory_lattice[-1])\n", " else:\n", " line = lattice_lines[0]\n", - " trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr)\n", + " trajectory_lattice.append(\n", + " np.array(\n", + " [x.split()[1:4] for x in text[(line + 1) : (line + 4)]],\n", + " dtype=float,\n", + " ).T\n", + " / ang_to_bohr\n", + " )\n", " trajectory_positions.append(coords)\n", " trajectory_forces.append(forces)\n", " trajectory_ecomponents.append(ecomp)\n", - " trajectory_lattice = trajectory_lattice[1:] # remove starting lattice\n", + " trajectory_lattice = trajectory_lattice[1:] # remove starting lattice\n", "\n", " self.trajectory_positions = trajectory_positions\n", " self.trajectory_lattice = trajectory_lattice\n", " self.trajectory_forces = trajectory_forces\n", " self.trajectory_ecomponents = trajectory_ecomponents\n", - " \n", "\n", - " def _read_ecomponents(self, line:int, text:str) -> dict:\n", - " '''\n", + " def _read_ecomponents(self, line: int, text: str) -> dict:\n", + " \"\"\"\n", " Read the energy components from the out file text\n", - " \n", + "\n", " Parameters\n", " ----------\n", " line: int\n", " line number where energy components are found\n", " text: list[str]\n", " output of read_file for out file\n", - " \n", + "\n", " Returns\n", " -------\n", " Ecomponents: dict\n", " dictionary of energy components\n", - " '''\n", + " \"\"\"\n", " Ecomponents = {}\n", " if self.is_gc == True:\n", " final_E_type = \"G\"\n", " else:\n", " final_E_type = \"F\"\n", - " for tmp_line in text[line+1:]:\n", + " for tmp_line in text[line + 1 :]:\n", " chars = tmp_line.strip().split()\n", " if tmp_line.startswith(\"--\"):\n", " continue\n", " E_type = chars[0]\n", " Energy = float(chars[-1]) * Ha_to_eV\n", - " Ecomponents.update({E_type:Energy})\n", + " Ecomponents.update({E_type: Energy})\n", " if E_type == final_E_type:\n", " return Ecomponents\n", - " \n", - "\n", - " \n", "\n", " def to_dict(self) -> dict:\n", " # convert dataclass to dictionary representation\n", @@ -1175,25 +1138,20 @@ " for field in self.__dataclass_fields__:\n", " value = getattr(self, field)\n", " dct[field] = value\n", - " return dct\n" + " return dct" ] }, { "cell_type": "code", - "execution_count": 66, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "import math\n", - "import os\n", - "from dataclasses import dataclass\n", - "from functools import wraps\n", "from dataclasses import dataclass\n", - "from typing import List, Optional\n", - "\n", + "from typing import Optional\n", "\n", - "class ClassPrintFormatter():\n", "\n", + "class ClassPrintFormatter:\n", " def __str__(self) -> str:\n", " \"\"\"Generic means of printing class to command line in readable format\"\"\"\n", " return (\n", @@ -1220,7 +1178,7 @@ "\n", "@check_file_exists\n", "def read_file(file_name: str) -> list[str]:\n", - " '''\n", + " \"\"\"\n", " Read file into a list of str\n", "\n", " Parameters\n", @@ -1232,20 +1190,24 @@ " -------\n", " text: list[str]\n", " list of strings from file\n", - " '''\n", - " with open(file_name, 'r') as f:\n", + " \"\"\"\n", + " with open(file_name) as f:\n", " text = f.readlines()\n", " return text\n", "\n", "\n", - "def get_start_lines(text: list[str], start_key: Optional[str]=\"*************** JDFTx\", add_end: Optional[bool]=False) -> list[int]:\n", - " '''\n", + "def get_start_lines(\n", + " text: list[str],\n", + " start_key: Optional[str] = \"*************** JDFTx\",\n", + " add_end: Optional[bool] = False,\n", + ") -> list[int]:\n", + " \"\"\"\n", " Get the line numbers corresponding to the beginning of seperate JDFTx calculations\n", " (in case of multiple calculations appending the same out file)\n", "\n", " Args:\n", " text: output of read_file for out file\n", - " '''\n", + " \"\"\"\n", " start_lines = []\n", " for i, line in enumerate(text):\n", " if start_key in line:\n", @@ -1254,8 +1216,9 @@ " start_lines.append(i)\n", " return start_lines\n", "\n", + "\n", "def read_outfile_slices(file_name: str) -> list[list[str]]:\n", - " '''\n", + " \"\"\"\n", " Read slice of out file into a list of str\n", "\n", " Parameters\n", @@ -1269,21 +1232,21 @@ " -------\n", " texts: list[list[str]]\n", " list of out file slices (individual calls of JDFTx)\n", - " '''\n", + " \"\"\"\n", " _text = read_file(file_name)\n", " start_lines = get_start_lines(_text, add_end=True)\n", " texts = []\n", - " for i in range(len(start_lines)-1):\n", - " text = _text[start_lines[i]:start_lines[i+1]]\n", + " for i in range(len(start_lines) - 1):\n", + " text = _text[start_lines[i] : start_lines[i + 1]]\n", " texts.append(text)\n", " return texts\n", "\n", "\n", "@dataclass\n", "class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter):\n", - " '''\n", + " \"\"\"\n", " A class to read and process a JDFTx out file\n", - " '''\n", + " \"\"\"\n", "\n", " @classmethod\n", " def from_file(cls, file_path: str):\n", @@ -1296,13 +1259,12 @@ " def __getattr__(self, name):\n", " if len(self):\n", " return getattr(self[-1], name)\n", - " else:\n", - " try:\n", - " return super().__getattr__(name)\n", - " except AttributeError:\n", - " if self:\n", - " return getattr(self[-1], name)\n", - " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n", + " try:\n", + " return super().__getattr__(name)\n", + " except AttributeError:\n", + " if self:\n", + " return getattr(self[-1], name)\n", + " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n", "\n", " def __setattr__(self, name, value):\n", " # Do we want this? I don't imagine this class object should be modified\n", @@ -1311,33 +1273,23 @@ " elif self:\n", " setattr(self[-1], name, value)\n", " else:\n", - " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")\n" + " raise AttributeError(f\"'JDFTXOutfile' object has no attribute '{name}'\")" ] }, { "cell_type": "code", - "execution_count": 70, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "single point\n", - "None\n" - ] - } - ], + "outputs": [], "source": [ - "test = JDFTXOutfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.out\")\n", + "test = JDFTXOutfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.out\")\n", "print(test[-1].jstrucs.iter_type)\n", - "print(test[-1].t_s)\n", - " " + "print(test[-1].t_s)" ] }, { "cell_type": "code", - "execution_count": 61, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -1346,40 +1298,30 @@ }, { "cell_type": "code", - "execution_count": 62, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "tag_ex = \"fluid-anion\"\n", "\n", "instance = JDFTXInfile()\n", - "lines = [\"fluid-anion Cl- 0.5\",\n", - " \"lattice \\\\\",\n", - " \"1.0 0.0 0.0 \\\\\",\n", - " \"1.0 0.0 0.0 \\\\\",\n", - " \"1.0 0.0 0.0\",\n", - " \"latt-move-scale 0 0 0\",\n", - " \"ion Cl 0.0 0.0 0.0 1\",\n", - " \"ion-species GBRV_v1.5/$ID_pbe_v1.uspp\"]\n", + "lines = [\n", + " \"fluid-anion Cl- 0.5\",\n", + " \"lattice \\\\\",\n", + " \"1.0 0.0 0.0 \\\\\",\n", + " \"1.0 0.0 0.0 \\\\\",\n", + " \"1.0 0.0 0.0\",\n", + " \"latt-move-scale 0 0 0\",\n", + " \"ion Cl 0.0 0.0 0.0 1\",\n", + " \"ion-species GBRV_v1.5/$ID_pbe_v1.uspp\",\n", + "]\n", "# lines = instance._gather_tags(lines)\n", "\n", - "test = JDFTXInfile.from_str(\"\\n\".join(lines))\n" + "test = JDFTXInfile.from_str(\"\\n\".join(lines))" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": { - "kernelspec": { - "display_name": "dev_atomate2", - "language": "python", - "name": "python3" - }, "language_info": { "codemirror_mode": { "name": "ipython", diff --git a/tests/jdftx/io/example_files/CO.in b/tests/jdftx/io/example_files/CO.in index fde309e5af..77f9f0bb5a 100644 --- a/tests/jdftx/io/example_files/CO.in +++ b/tests/jdftx/io/example_files/CO.in @@ -3,7 +3,7 @@ lattice \ 18.897261 0.000000 0.000000 \ 0.000000 18.897261 0.000000 \ -0.000000 0.000000 18.897261 +0.000000 0.000000 18.897261 dump-name $VAR initial-state $VAR @@ -25,7 +25,7 @@ fluid-solvent H2O fluid-cation Na+ 0.5 fluid-anion F- 0.5 vibrations useConstraints no rotationSym no -dump End Dtot +dump End Dtot dump End BoundCharge dump End State dump End Forces diff --git a/tests/jdftx/io/example_files/GC_ion.out b/tests/jdftx/io/example_files/GC_ion.out index 1839719719..26c5a7e5fb 100644 --- a/tests/jdftx/io/example_files/GC_ion.out +++ b/tests/jdftx/io/example_files/GC_ion.out @@ -26,9 +26,9 @@ coulomb-interaction Slab 001 coulomb-truncation-embed 8.21814 4.57743 20.4455 davidson-band-ratio 1.1 dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump +dump +dump +dump dump-name $VAR elec-cutoff 25 100 elec-eigen-algo Davidson @@ -170,13 +170,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 +kpoint-folding 4 4 1 latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 12.348814000000001 6.161090000000000 0.000000000000000 \ 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 + 0.539642000000000 0.539642000000000 70.750715000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -216,7 +216,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 12.3488 6.16109 0 ] [ 0 10.7021 0 ] [ 0.539642 0.539642 70.7507 ] @@ -304,7 +304,7 @@ Initialized 3 species with 41 total atoms. Folded 1 k-points by 4x4x1 to 16 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 325.000000 nBands: 195 nStates: 32 @@ -316,7 +316,7 @@ average nbasis = 55826.812 , ideal nbasis = 55824.864 Fluid mode embedding: using embedded box, but periodic Coulomb kernel. (Fluid response is responsible for (approximate) separation between periodic images.) Setting up double-sized grid for truncated Coulomb potentials: -R = +R = [ 12.3488 6.16109 0 ] [ 0 10.7021 0 ] [ 0.539642 0.539642 141.501 ] @@ -6683,7 +6683,7 @@ Dumping 'n_up' ... done Dumping 'n_dn' ... done Dumping 'eigenvals' ... done Dumping 'bandProjections' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) mu : -0.190000 diff --git a/tests/jdftx/io/example_files/ex_out_slice_ionmin b/tests/jdftx/io/example_files/ex_out_slice_ionmin index 1839719719..26c5a7e5fb 100644 --- a/tests/jdftx/io/example_files/ex_out_slice_ionmin +++ b/tests/jdftx/io/example_files/ex_out_slice_ionmin @@ -26,9 +26,9 @@ coulomb-interaction Slab 001 coulomb-truncation-embed 8.21814 4.57743 20.4455 davidson-band-ratio 1.1 dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump +dump +dump +dump dump-name $VAR elec-cutoff 25 100 elec-eigen-algo Davidson @@ -170,13 +170,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 +kpoint-folding 4 4 1 latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 12.348814000000001 6.161090000000000 0.000000000000000 \ 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 + 0.539642000000000 0.539642000000000 70.750715000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -216,7 +216,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 12.3488 6.16109 0 ] [ 0 10.7021 0 ] [ 0.539642 0.539642 70.7507 ] @@ -304,7 +304,7 @@ Initialized 3 species with 41 total atoms. Folded 1 k-points by 4x4x1 to 16 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 325.000000 nBands: 195 nStates: 32 @@ -316,7 +316,7 @@ average nbasis = 55826.812 , ideal nbasis = 55824.864 Fluid mode embedding: using embedded box, but periodic Coulomb kernel. (Fluid response is responsible for (approximate) separation between periodic images.) Setting up double-sized grid for truncated Coulomb potentials: -R = +R = [ 12.3488 6.16109 0 ] [ 0 10.7021 0 ] [ 0.539642 0.539642 141.501 ] @@ -6683,7 +6683,7 @@ Dumping 'n_up' ... done Dumping 'n_dn' ... done Dumping 'eigenvals' ... done Dumping 'bandProjections' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) mu : -0.190000 diff --git a/tests/jdftx/io/example_files/ex_out_slice_latmin b/tests/jdftx/io/example_files/ex_out_slice_latmin index b6ba885c5f..d6e20dfd28 100644 --- a/tests/jdftx/io/example_files/ex_out_slice_latmin +++ b/tests/jdftx/io/example_files/ex_out_slice_latmin @@ -20,16 +20,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -118,13 +118,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -162,7 +162,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -175,7 +175,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -243,7 +243,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -415,7 +415,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -507,7 +507,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -608,7 +608,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -712,7 +712,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -819,7 +819,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -971,7 +971,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -1064,7 +1064,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -1132,7 +1132,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 diff --git a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin index 4068475c56..4318677d4b 100644 --- a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin +++ b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin @@ -75,7 +75,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -133,4 +133,3 @@ LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: # magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 # oxidation-state B -0.034 -0.034 -0.034 -0.034 # magnetic-moments B +0.000 +0.000 +0.000 +0.000 - diff --git a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 index ac033d80ac..d04af77af2 100644 --- a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 +++ b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 @@ -75,7 +75,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -133,4 +133,3 @@ LatticeMinimize: Iter: 9 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: # magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 # oxidation-state B -0.034 -0.034 -0.034 -0.034 # magnetic-moments B +0.000 +0.000 +0.000 +0.100 - diff --git a/tests/jdftx/io/example_files/example_ionmin.out b/tests/jdftx/io/example_files/example_ionmin.out index 1839719719..26c5a7e5fb 100644 --- a/tests/jdftx/io/example_files/example_ionmin.out +++ b/tests/jdftx/io/example_files/example_ionmin.out @@ -26,9 +26,9 @@ coulomb-interaction Slab 001 coulomb-truncation-embed 8.21814 4.57743 20.4455 davidson-band-ratio 1.1 dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump +dump +dump +dump dump-name $VAR elec-cutoff 25 100 elec-eigen-algo Davidson @@ -170,13 +170,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 +kpoint-folding 4 4 1 latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 12.348814000000001 6.161090000000000 0.000000000000000 \ 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 + 0.539642000000000 0.539642000000000 70.750715000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -216,7 +216,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 12.3488 6.16109 0 ] [ 0 10.7021 0 ] [ 0.539642 0.539642 70.7507 ] @@ -304,7 +304,7 @@ Initialized 3 species with 41 total atoms. Folded 1 k-points by 4x4x1 to 16 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 325.000000 nBands: 195 nStates: 32 @@ -316,7 +316,7 @@ average nbasis = 55826.812 , ideal nbasis = 55824.864 Fluid mode embedding: using embedded box, but periodic Coulomb kernel. (Fluid response is responsible for (approximate) separation between periodic images.) Setting up double-sized grid for truncated Coulomb potentials: -R = +R = [ 12.3488 6.16109 0 ] [ 0 10.7021 0 ] [ 0.539642 0.539642 141.501 ] @@ -6683,7 +6683,7 @@ Dumping 'n_up' ... done Dumping 'n_dn' ... done Dumping 'eigenvals' ... done Dumping 'bandProjections' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) mu : -0.190000 diff --git a/tests/jdftx/io/example_files/example_latmin.out b/tests/jdftx/io/example_files/example_latmin.out index 99da26b3f3..6bb76b0bb0 100644 --- a/tests/jdftx/io/example_files/example_latmin.out +++ b/tests/jdftx/io/example_files/example_latmin.out @@ -21,16 +21,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -119,13 +119,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -163,7 +163,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -176,7 +176,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -244,7 +244,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -415,7 +415,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -507,7 +507,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -608,7 +608,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -712,7 +712,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -819,7 +819,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -971,7 +971,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -1064,7 +1064,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -1132,7 +1132,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 @@ -1202,16 +1202,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -1300,13 +1300,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -1344,7 +1344,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1357,7 +1357,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1425,7 +1425,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -1596,7 +1596,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1685,7 +1685,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.21172e-05 5.30343e-05 ] [ 1.03334e-05 16.379 0.00198388 ] [ 4.00347e-05 -0.00554626 5.90566 ] @@ -1806,7 +1806,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17767 -9.10283e-05 5.2906e-05 ] [ 1.07453e-05 16.3784 0.00198326 ] [ 3.98974e-05 -0.00554772 5.9056 ] @@ -1874,7 +1874,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704400 @@ -1944,16 +1944,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -2042,13 +2042,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -2086,7 +2086,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2099,7 +2099,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2167,7 +2167,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -2338,7 +2338,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2427,7 +2427,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.23038e-05 5.30331e-05 ] [ 1.02631e-05 16.379 0.00198389 ] [ 4.00334e-05 -0.00554623 5.90566 ] @@ -2579,7 +2579,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075999 # Lattice vectors: -R = +R = [ 6.17788 -9.01146e-05 5.27979e-05 ] [ 1.10908e-05 16.3779 0.00198263 ] [ 3.9782e-05 -0.00554927 5.90556 ] @@ -2647,7 +2647,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704398 @@ -2717,16 +2717,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -2815,13 +2815,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -2859,7 +2859,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -2872,7 +2872,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -2940,7 +2940,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -3112,7 +3112,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -3204,7 +3204,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -3305,7 +3305,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -3409,7 +3409,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -3516,7 +3516,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -3668,7 +3668,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -3761,7 +3761,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -3829,7 +3829,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 @@ -3899,16 +3899,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -3997,13 +3997,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -4041,7 +4041,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4054,7 +4054,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4122,7 +4122,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -4293,7 +4293,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4382,7 +4382,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.21172e-05 5.30343e-05 ] [ 1.03334e-05 16.379 0.00198388 ] [ 4.00347e-05 -0.00554626 5.90566 ] @@ -4503,7 +4503,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17767 -9.10283e-05 5.2906e-05 ] [ 1.07453e-05 16.3784 0.00198326 ] [ 3.98974e-05 -0.00554772 5.9056 ] @@ -4571,7 +4571,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704400 @@ -4641,16 +4641,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -4739,13 +4739,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -4783,7 +4783,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4796,7 +4796,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4864,7 +4864,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -5036,7 +5036,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -5125,7 +5125,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.24562e-05 5.30321e-05 ] [ 1.02056e-05 16.379 0.00198391 ] [ 4.00324e-05 -0.00554615 5.90566 ] @@ -5277,7 +5277,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075999 # Lattice vectors: -R = +R = [ 6.17791 -8.93992e-05 5.27852e-05 ] [ 1.13607e-05 16.3778 0.00198228 ] [ 3.97683e-05 -0.00555021 5.90556 ] @@ -5345,7 +5345,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704398 @@ -5415,16 +5415,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -5513,13 +5513,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -5557,7 +5557,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5570,7 +5570,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5638,7 +5638,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -5810,7 +5810,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5902,7 +5902,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -6003,7 +6003,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -6107,7 +6107,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -6214,7 +6214,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -6366,7 +6366,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -6459,7 +6459,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -6527,7 +6527,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 diff --git a/tests/jdftx/io/example_files/example_sp.out b/tests/jdftx/io/example_files/example_sp.out index d6784a5436..e71b76f1ef 100644 --- a/tests/jdftx/io/example_files/example_sp.out +++ b/tests/jdftx/io/example_files/example_sp.out @@ -76,17 +76,17 @@ density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ OrthoOrbital Pt 16 d dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name jdft.$VAR elec-cutoff 30 elec-eigen-algo Davidson @@ -179,14 +179,14 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 +kpoint-folding 6 6 1 kpoint-reduce-inversion no latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 10.457499819964989 5.228749909982495 0.000000000000000 \ 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 + 0.000000000000001 0.000000000000001 44.023042120134328 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -221,7 +221,7 @@ Found 48 space-group symmetries with basis Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 10.4575 5.22875 0 ] [ 0 9.05646 0 ] [ 0 0 44.023 ] @@ -260,7 +260,7 @@ Initialized 1 species with 16 total atoms. Folded 1 k-points by 6x6x1 to 36 k-points. ---------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. +Reduced to 7 k-points under symmetry. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 288.000000 nBands: 174 nStates: 7 @@ -280,7 +280,7 @@ Supercell lattice vectors: ---------- Setting up coulomb interaction ---------- Setting up double-sized grid for truncated Coulomb potentials: -R = +R = [ 10.4575 5.22875 0 ] [ 0 9.05646 0 ] [ 0 0 88.0461 ] @@ -643,7 +643,7 @@ force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 Dumping 'jdft.fillings' ... done Dumping 'jdft.wfns' ... done Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... +Dumping 'jdft.eigStats' ... eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) mu : -0.209509 @@ -665,7 +665,7 @@ Dumping 'jdft.n' ... done Dumping 'jdft.tau' ... done Dumping 'jdft.eigenvals' ... done Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... +Dumping 'jdft.eigStats' ... eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) mu : -0.209509 @@ -708,4 +708,4 @@ MEMUSAGE: misc 0.046739 GB MEMUSAGE: RealKernel 0.002455 GB MEMUSAGE: ScalarField 0.048666 GB MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB \ No newline at end of file +MEMUSAGE: Total 2.761955 GB diff --git a/tests/jdftx/io/example_files/input-simple1.in b/tests/jdftx/io/example_files/input-simple1.in index 218ee372c8..3f069b8163 100644 --- a/tests/jdftx/io/example_files/input-simple1.in +++ b/tests/jdftx/io/example_files/input-simple1.in @@ -26,4 +26,3 @@ ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 - diff --git a/tests/jdftx/io/example_files/jdftx.out b/tests/jdftx/io/example_files/jdftx.out index d6784a5436..e71b76f1ef 100644 --- a/tests/jdftx/io/example_files/jdftx.out +++ b/tests/jdftx/io/example_files/jdftx.out @@ -76,17 +76,17 @@ density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ OrthoOrbital Pt 16 d dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name jdft.$VAR elec-cutoff 30 elec-eigen-algo Davidson @@ -179,14 +179,14 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 +kpoint-folding 6 6 1 kpoint-reduce-inversion no latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 10.457499819964989 5.228749909982495 0.000000000000000 \ 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 + 0.000000000000001 0.000000000000001 44.023042120134328 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -221,7 +221,7 @@ Found 48 space-group symmetries with basis Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 10.4575 5.22875 0 ] [ 0 9.05646 0 ] [ 0 0 44.023 ] @@ -260,7 +260,7 @@ Initialized 1 species with 16 total atoms. Folded 1 k-points by 6x6x1 to 36 k-points. ---------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. +Reduced to 7 k-points under symmetry. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 288.000000 nBands: 174 nStates: 7 @@ -280,7 +280,7 @@ Supercell lattice vectors: ---------- Setting up coulomb interaction ---------- Setting up double-sized grid for truncated Coulomb potentials: -R = +R = [ 10.4575 5.22875 0 ] [ 0 9.05646 0 ] [ 0 0 88.0461 ] @@ -643,7 +643,7 @@ force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 Dumping 'jdft.fillings' ... done Dumping 'jdft.wfns' ... done Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... +Dumping 'jdft.eigStats' ... eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) mu : -0.209509 @@ -665,7 +665,7 @@ Dumping 'jdft.n' ... done Dumping 'jdft.tau' ... done Dumping 'jdft.eigenvals' ... done Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... +Dumping 'jdft.eigStats' ... eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) mu : -0.209509 @@ -708,4 +708,4 @@ MEMUSAGE: misc 0.046739 GB MEMUSAGE: RealKernel 0.002455 GB MEMUSAGE: ScalarField 0.048666 GB MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB \ No newline at end of file +MEMUSAGE: Total 2.761955 GB diff --git a/tests/jdftx/io/example_files/latticeminimize.out b/tests/jdftx/io/example_files/latticeminimize.out index 99da26b3f3..6bb76b0bb0 100644 --- a/tests/jdftx/io/example_files/latticeminimize.out +++ b/tests/jdftx/io/example_files/latticeminimize.out @@ -21,16 +21,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -119,13 +119,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -163,7 +163,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -176,7 +176,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -244,7 +244,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -415,7 +415,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -507,7 +507,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -608,7 +608,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -712,7 +712,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -819,7 +819,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -971,7 +971,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -1064,7 +1064,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -1132,7 +1132,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 @@ -1202,16 +1202,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -1300,13 +1300,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -1344,7 +1344,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1357,7 +1357,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1425,7 +1425,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -1596,7 +1596,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -1685,7 +1685,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.21172e-05 5.30343e-05 ] [ 1.03334e-05 16.379 0.00198388 ] [ 4.00347e-05 -0.00554626 5.90566 ] @@ -1806,7 +1806,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17767 -9.10283e-05 5.2906e-05 ] [ 1.07453e-05 16.3784 0.00198326 ] [ 3.98974e-05 -0.00554772 5.9056 ] @@ -1874,7 +1874,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704400 @@ -1944,16 +1944,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -2042,13 +2042,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -2086,7 +2086,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2099,7 +2099,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2167,7 +2167,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -2338,7 +2338,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -2427,7 +2427,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.23038e-05 5.30331e-05 ] [ 1.02631e-05 16.379 0.00198389 ] [ 4.00334e-05 -0.00554623 5.90566 ] @@ -2579,7 +2579,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075999 # Lattice vectors: -R = +R = [ 6.17788 -9.01146e-05 5.27979e-05 ] [ 1.10908e-05 16.3779 0.00198263 ] [ 3.9782e-05 -0.00554927 5.90556 ] @@ -2647,7 +2647,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704398 @@ -2717,16 +2717,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -2815,13 +2815,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -2859,7 +2859,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -2872,7 +2872,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -2940,7 +2940,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -3112,7 +3112,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -3204,7 +3204,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -3305,7 +3305,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -3409,7 +3409,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -3516,7 +3516,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -3668,7 +3668,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -3761,7 +3761,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -3829,7 +3829,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 @@ -3899,16 +3899,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -3997,13 +3997,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -4041,7 +4041,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4054,7 +4054,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4122,7 +4122,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -4293,7 +4293,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4382,7 +4382,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.21172e-05 5.30343e-05 ] [ 1.03334e-05 16.379 0.00198388 ] [ 4.00347e-05 -0.00554626 5.90566 ] @@ -4503,7 +4503,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17767 -9.10283e-05 5.2906e-05 ] [ 1.07453e-05 16.3784 0.00198326 ] [ 3.98974e-05 -0.00554772 5.9056 ] @@ -4571,7 +4571,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704400 @@ -4641,16 +4641,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -4739,13 +4739,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.177277000000000 -0.000093000000000 0.000053000000000 \ 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 + 0.000040000000000 -0.005546000000000 5.905678000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -4783,7 +4783,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4796,7 +4796,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -4864,7 +4864,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -5036,7 +5036,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17728 -9.3e-05 5.3e-05 ] [ 1e-05 16.3792 0.001984 ] [ 4e-05 -0.005546 5.90568 ] @@ -5125,7 +5125,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043401 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17738 -9.24562e-05 5.30321e-05 ] [ 1.02056e-05 16.379 0.00198391 ] [ 4.00324e-05 -0.00554615 5.90566 ] @@ -5277,7 +5277,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075999 # Lattice vectors: -R = +R = [ 6.17791 -8.93992e-05 5.27852e-05 ] [ 1.13607e-05 16.3778 0.00198228 ] [ 3.97683e-05 -0.00555021 5.90556 ] @@ -5345,7 +5345,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) mu : +0.704398 @@ -5415,16 +5415,16 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name $VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -5513,13 +5513,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 +kpoint-folding 6 2 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.168436000000000 -0.000059000000000 0.000053000000000 \ 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 + 0.000040000000000 -0.005724000000000 5.902588000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -5557,7 +5557,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5570,7 +5570,7 @@ Minimum fftbox size, Smin = [ 28 76 28 ] Chosen fftbox size, S = [ 28 80 28 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5638,7 +5638,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 6x2x7 to 84 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 168 @@ -5810,7 +5810,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043366 EvdW_8 = -0.075888 # Lattice vectors: -R = +R = [ 6.16844 -5.9e-05 5.3e-05 ] [ 2.3e-05 16.4275 0.001924 ] [ 4e-05 -0.005724 5.90259 ] @@ -5902,7 +5902,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043377 EvdW_8 = -0.075910 # Lattice vectors: -R = +R = [ 6.16852 -5.97753e-05 5.29301e-05 ] [ 2.27018e-05 16.4222 0.00192945 ] [ 3.9928e-05 -0.00570738 5.90285 ] @@ -6003,7 +6003,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043408 EvdW_8 = -0.075975 # Lattice vectors: -R = +R = [ 6.16918 -6.51258e-05 5.26355e-05 ] [ 2.06706e-05 16.405 0.00194807 ] [ 3.96224e-05 -0.00565097 5.90392 ] @@ -6107,7 +6107,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043410 EvdW_8 = -0.075988 # Lattice vectors: -R = +R = [ 6.17151 -7.61423e-05 5.25274e-05 ] [ 1.65228e-05 16.3936 0.00196136 ] [ 3.94998e-05 -0.00561167 5.90538 ] @@ -6214,7 +6214,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043405 EvdW_8 = -0.075998 # Lattice vectors: -R = +R = [ 6.17576 -9.47374e-05 5.29299e-05 ] [ 9.52926e-06 16.3804 0.0019841 ] [ 3.98907e-05 -0.00554499 5.90623 ] @@ -6366,7 +6366,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17686 -9.56645e-05 5.31532e-05 ] [ 9.18629e-06 16.3807 0.00198391 ] [ 4.01104e-05 -0.00554504 5.90563 ] @@ -6459,7 +6459,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.043400 EvdW_8 = -0.075997 # Lattice vectors: -R = +R = [ 6.17729 -9.26838e-05 5.31591e-05 ] [ 1.0312e-05 16.3792 0.00198354 ] [ 4.01127e-05 -0.00554565 5.90569 ] @@ -6527,7 +6527,7 @@ Dumping 'tau_up' ... done Dumping 'tau_dn' ... done Dumping 'd_tot' ... done Dumping 'eigenvals' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) mu : +0.704399 diff --git a/tests/jdftx/io/example_files/latticeminimize_different.out b/tests/jdftx/io/example_files/latticeminimize_different.out index 97834bb2c4..5fa27e9984 100644 --- a/tests/jdftx/io/example_files/latticeminimize_different.out +++ b/tests/jdftx/io/example_files/latticeminimize_different.out @@ -25,8 +25,8 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Fillings Ecomponents BoundCharge DOS Kpoints -dump -dump +dump +dump dump-name $VAR elec-cutoff 25 elec-eigen-algo Davidson @@ -135,13 +135,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 7 7 7 +kpoint-folding 7 7 7 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 8.185231000000000 0.000000000000000 0.000000000000000 \ 0.000000000000000 8.185231000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 8.185231000000000 + 0.000000000000000 0.000000000000000 8.185231000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -179,7 +179,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 8.18523 0 0 ] [ 0 8.18523 0 ] [ 0 0 8.18523 ] @@ -248,7 +248,7 @@ Initialized 2 species with 8 total atoms. Folded 1 k-points by 7x7x7 to 343 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 64.000000 nBands: 42 nStates: 686 @@ -491,7 +491,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.037386 EvdW_8 = -0.065663 # Lattice vectors: -R = +R = [ 8.18523 0 0 ] [ 0 8.18523 0 ] [ 0 0 8.18523 ] @@ -626,7 +626,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.035521 EvdW_8 = -0.060800 # Lattice vectors: -R = +R = [ 8.35067 9.54428e-06 8.19266e-05 ] [ 9.54428e-06 8.35067 8.19202e-05 ] [ 8.19266e-05 8.19202e-05 8.35072 ] @@ -771,7 +771,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.032207 EvdW_8 = -0.052536 # Lattice vectors: -R = +R = [ 8.66917 4.09672e-05 0.000337858 ] [ 4.09672e-05 8.66917 0.000337856 ] [ 0.000337857 0.000337855 8.66925 ] @@ -901,7 +901,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.031592 EvdW_8 = -0.051052 # Lattice vectors: -R = +R = [ 8.73161 2.23059e-05 0.000506417 ] [ 2.23059e-05 8.73161 0.000506419 ] [ 0.000506392 0.000506394 8.73108 ] @@ -1011,7 +1011,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.031503 EvdW_8 = -0.050838 # Lattice vectors: -R = +R = [ 8.74076 1.99991e-05 0.000587402 ] [ 1.99991e-05 8.74076 0.000587388 ] [ 0.00058737 0.000587356 8.74002 ] @@ -1106,7 +1106,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.031498 EvdW_8 = -0.050826 # Lattice vectors: -R = +R = [ 8.7413 1.6619e-05 0.00064683 ] [ 1.6619e-05 8.7413 0.000646828 ] [ 0.000646799 0.000646797 8.7405 ] @@ -1201,7 +1201,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.031498 EvdW_8 = -0.050825 # Lattice vectors: -R = +R = [ 8.74136 1.46017e-05 0.000680805 ] [ 1.46017e-05 8.74136 0.000680802 ] [ 0.000680775 0.000680773 8.74053 ] @@ -1277,7 +1277,7 @@ Dumping 'd_tot' ... done Dumping 'V_fluidTot' ... done Dumping 'eigenvals' ... done Dumping 'bandProjections' ... done -Dumping 'eigStats' ... +Dumping 'eigStats' ... eMin: -1.878213 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.357956 at state 35 ( [ +0.000000 -0.285714 +0.000000 ] spin 1 ) mu : +0.358768 diff --git a/tests/jdftx/io/example_files/str_dict_jif b/tests/jdftx/io/example_files/str_dict_jif index a4561a5135..a0b36ca706 100644 --- a/tests/jdftx/io/example_files/str_dict_jif +++ b/tests/jdftx/io/example_files/str_dict_jif @@ -1 +1 @@ -{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'freq': 'End', 'var': 'Dtot'}, {'freq': 'End', 'var': 'BoundCharge'}, {'freq': 'End', 'var': 'State'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}, {'freq': 'End', 'var': 'VfluidTot'}, {'freq': 'End', 'var': 'ElecDensity'}, {'freq': 'End', 'var': 'KEdensity'}, {'freq': 'End', 'var': 'EigStats'}, {'freq': 'End', 'var': 'BandEigs'}, {'freq': 'End', 'var': 'DOS'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}], '@module': 'atomate2.jdftx.io.JDFTXInfile', '@class': 'JDFTXInfile'} \ No newline at end of file +{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'freq': 'End', 'var': 'Dtot'}, {'freq': 'End', 'var': 'BoundCharge'}, {'freq': 'End', 'var': 'State'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}, {'freq': 'End', 'var': 'VfluidTot'}, {'freq': 'End', 'var': 'ElecDensity'}, {'freq': 'End', 'var': 'KEdensity'}, {'freq': 'End', 'var': 'EigStats'}, {'freq': 'End', 'var': 'BandEigs'}, {'freq': 'End', 'var': 'DOS'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}], '@module': 'atomate2.jdftx.io.JDFTXInfile', '@class': 'JDFTXInfile'} diff --git a/tests/jdftx/io/example_files/str_jif b/tests/jdftx/io/example_files/str_jif index 05091477d5..57c3c67c40 100644 --- a/tests/jdftx/io/example_files/str_jif +++ b/tests/jdftx/io/example_files/str_jif @@ -1,54 +1,53 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian +latt-move-scale 0.0 0.0 0.0 +coords-type Cartesian lattice \ 18.897261000000 0.000000000000 0.000000000000 \ 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + 0.000000000000 0.000000000000 18.897261000000 +ion O -0.235981000000 -0.237621000000 2.242580000000 1 +ion C -0.011521000000 -0.011600000000 0.109935000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +elec-n-bands 15 +spintype z-spin +converge-empty-states yes -coulomb-interaction {'truncationType': 'Periodic'} +coulomb-interaction {'truncationType': 'Periodic'} -initial-state $VAR +initial-state $VAR electronic-minimize \ energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents - + nIterations 100 + +fluid LinearPCM +fluid-solvent {'name': 'H2O'} +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +vibrations useConstraints no rotationSym no + +dump-name $VAR +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS +dump End Forces +dump End Ecomponents diff --git a/tests/jdftx/io/example_files/str_jif2 b/tests/jdftx/io/example_files/str_jif2 index 05091477d5..57c3c67c40 100644 --- a/tests/jdftx/io/example_files/str_jif2 +++ b/tests/jdftx/io/example_files/str_jif2 @@ -1,54 +1,53 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian +latt-move-scale 0.0 0.0 0.0 +coords-type Cartesian lattice \ 18.897261000000 0.000000000000 0.000000000000 \ 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + 0.000000000000 0.000000000000 18.897261000000 +ion O -0.235981000000 -0.237621000000 2.242580000000 1 +ion C -0.011521000000 -0.011600000000 0.109935000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +elec-n-bands 15 +spintype z-spin +converge-empty-states yes -coulomb-interaction {'truncationType': 'Periodic'} +coulomb-interaction {'truncationType': 'Periodic'} -initial-state $VAR +initial-state $VAR electronic-minimize \ energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents - + nIterations 100 + +fluid LinearPCM +fluid-solvent {'name': 'H2O'} +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +vibrations useConstraints no rotationSym no + +dump-name $VAR +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS +dump End Forces +dump End Ecomponents diff --git a/tests/jdftx/io/example_files/tmp.in b/tests/jdftx/io/example_files/tmp.in index 0740a9249e..14bdec2f91 100644 --- a/tests/jdftx/io/example_files/tmp.in +++ b/tests/jdftx/io/example_files/tmp.in @@ -1,54 +1,53 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian +latt-move-scale 0.0 0.0 0.0 +coords-type Cartesian lattice \ 18.897261000000 0.000000000000 0.000000000000 \ 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + 0.000000000000 0.000000000000 18.897261000000 +ion O -0.235981000000 -0.237621000000 2.242580000000 1 +ion C -0.011521000000 -0.011600000000 0.109935000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 -gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes +gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +elec-n-bands 15 +spintype z-spin +converge-empty-states yes -coulomb-interaction {'truncationType': 'Periodic'} +coulomb-interaction {'truncationType': 'Periodic'} -initial-state $VAR +initial-state $VAR electronic-minimize \ energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents - + nIterations 100 + +fluid LinearPCM +fluid-solvent {'name': 'H2O'} +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +vibrations useConstraints no rotationSym no + +dump-name $VAR +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS +dump End Forces +dump End Ecomponents diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index d4327445fb..a3461e68f7 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -1,11 +1,10 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile -from pytest import approx + import pytest from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV -import os +from pytest import approx + +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile ex_files_dir = Path(__file__).parents[0] / "example_files" @@ -36,37 +35,33 @@ def test_JDFTXInfile_self_consistency(infile_fname: PathLike): jif4 = JDFTXInfile.from_file(tmp_fname) jifs = [jif, jif2, jif3, jif4] for i in range(len(jifs)): - for j in range(i+1, len(jifs)): + for j in range(i + 1, len(jifs)): assert is_identical_jif(jifs[i], jifs[j]) - return None + def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): for key in jif1: if key not in jif2: return False - else: - v1 = jif1[key] - v2 = jif2[key] + v1 = jif1[key] + v2 = jif2[key] return True def is_identical_jif_val(v1, v2): - if not type(v1) == type(v2): + if type(v1) != type(v2): return False - else: - if isinstance(v1, float): - return v1 == approx(v2) - elif True in [isinstance(v1, str), isinstance(v1, int)]: - return v1 == v2 - elif True in [isinstance(v1, list)]: - if not len(v1) == len(v2): + if isinstance(v1, float): + return v1 == approx(v2) + if True in [isinstance(v1, str), isinstance(v1, int)]: + return v1 == v2 + if True in [isinstance(v1, list)]: + if len(v1) != len(v2): + return False + for i, v in enumerate(v1): + if not is_identical_jif_val(v, v2[i]): return False - else: - for i, v in enumerate(v1): - if not is_identical_jif_val(v, v2[i]): - return False - return True + return True + test_JDFTXInfile_self_consistency(ex_infile1_fname) - - diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_JDFTXInfile_tags.py index cc12e17a14..4062e01fc2 100644 --- a/tests/jdftx/io/test_JDFTXInfile_tags.py +++ b/tests/jdftx/io/test_JDFTXInfile_tags.py @@ -1,12 +1,5 @@ -from atomate2.jdftx.io.JEiter import JEiter -from pytest import approx -import pytest -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV from atomate2.jdftx.io.JDFTXInfile_master_format import * - tag_ex = "fluid-anion" get_tag_object(tag_ex) - diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index ddf8dcc85f..e462ef1fb0 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -1,9 +1,11 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from pytest import approx + import pytest -from pymatgen.util.typing import PathLike from pymatgen.core.units import Ha_to_eV +from pymatgen.util.typing import PathLike +from pytest import approx + +from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile ex_files_dir = Path(__file__).parents[0] / "example_files" example_sp_known = { @@ -12,32 +14,32 @@ "broadening_type": "MP1", "broadening": 0.00367493, "truncation_type": "slab", - "pwcut": 30*Ha_to_eV, + "pwcut": 30 * Ha_to_eV, "fftgrid": (54, 54, 224), "kgrid": (6, 6, 1), - "Emin": -3.836283*Ha_to_eV, - "HOMO": -0.212435*Ha_to_eV, - "EFermi": -0.209509*Ha_to_eV, - "LUMO": -0.209424*Ha_to_eV, - "Emax": 0.113409*Ha_to_eV, - "Egap": 0.003011*Ha_to_eV, + "Emin": -3.836283 * Ha_to_eV, + "HOMO": -0.212435 * Ha_to_eV, + "EFermi": -0.209509 * Ha_to_eV, + "LUMO": -0.209424 * Ha_to_eV, + "Emax": 0.113409 * Ha_to_eV, + "Egap": 0.003011 * Ha_to_eV, "is_metal": True, "fluid": None, "total_electrons": 288.0, "Nbands": 174, "Nat": 16, - "F": -1940.762261217305650*Ha_to_eV, - "TS": -0.0001776512106456*Ha_to_eV, - "Etot": -1940.7624388685162558*Ha_to_eV, - "KE": 593.1822417205943339*Ha_to_eV, - "Exc": -185.5577583222759870*Ha_to_eV, - "Epulay": 0.0000125227478554*Ha_to_eV, - "Enl": 174.1667582919756114*Ha_to_eV, - "Eloc": 29663.3545152997867262*Ha_to_eV, - "EH": -15284.4385436602351547*Ha_to_eV, - "Eewald": -16901.4696647211094387*Ha_to_eV, + "F": -1940.762261217305650 * Ha_to_eV, + "TS": -0.0001776512106456 * Ha_to_eV, + "Etot": -1940.7624388685162558 * Ha_to_eV, + "KE": 593.1822417205943339 * Ha_to_eV, + "Exc": -185.5577583222759870 * Ha_to_eV, + "Epulay": 0.0000125227478554 * Ha_to_eV, + "Enl": 174.1667582919756114 * Ha_to_eV, + "Eloc": 29663.3545152997867262 * Ha_to_eV, + "EH": -15284.4385436602351547 * Ha_to_eV, + "Eewald": -16901.4696647211094387 * Ha_to_eV, "nSlices": 1, - "t_s": 165.87 + "t_s": 165.87, } example_latmin_known = { @@ -46,31 +48,31 @@ "broadening_type": "Fermi", "broadening": 0.001, "truncation_type": None, - "pwcut": 20*Ha_to_eV, + "pwcut": 20 * Ha_to_eV, "fftgrid": (28, 80, 28), "kgrid": (6, 2, 7), - "Emin": -1.780949*Ha_to_eV, - "HOMO": 0.704289*Ha_to_eV, - "EFermi": 0.704399*Ha_to_eV, - "LUMO": 0.704651*Ha_to_eV, - "Emax": 0.949497*Ha_to_eV, - "Egap": 0.000362*Ha_to_eV, + "Emin": -1.780949 * Ha_to_eV, + "HOMO": 0.704289 * Ha_to_eV, + "EFermi": 0.704399 * Ha_to_eV, + "LUMO": 0.704651 * Ha_to_eV, + "Emax": 0.949497 * Ha_to_eV, + "Egap": 0.000362 * Ha_to_eV, "is_metal": True, "fluid": None, "total_electrons": 64.0, "Nbands": 42, "Nat": 8, - "F": -246.5310423967243025*Ha_to_eV, - "TS": 0.0003221374940495*Ha_to_eV, - "Etot": -246.5307202592302644*Ha_to_eV, - "KE": 89.2073662863590755*Ha_to_eV, - "Exc": -90.7880124097588208*Ha_to_eV, - "Enl": -69.0117974720974559*Ha_to_eV, - "Eloc": -40.0429414587348518*Ha_to_eV, - "EH": 28.5721759138337354*Ha_to_eV, - "Eewald": -214.7213057123609019*Ha_to_eV, + "F": -246.5310423967243025 * Ha_to_eV, + "TS": 0.0003221374940495 * Ha_to_eV, + "Etot": -246.5307202592302644 * Ha_to_eV, + "KE": 89.2073662863590755 * Ha_to_eV, + "Exc": -90.7880124097588208 * Ha_to_eV, + "Enl": -69.0117974720974559 * Ha_to_eV, + "Eloc": -40.0429414587348518 * Ha_to_eV, + "EH": 28.5721759138337354 * Ha_to_eV, + "Eewald": -214.7213057123609019 * Ha_to_eV, "nSlices": 7, - "t_s": 314.16 + "t_s": 314.16, } example_ionmin_known = { @@ -79,43 +81,43 @@ "broadening_type": "Fermi", "broadening": 0.001, "truncation_type": "slab", - "pwcut": 25*Ha_to_eV, + "pwcut": 25 * Ha_to_eV, "fftgrid": (56, 56, 320), "kgrid": (4, 4, 1), - "Emin": -2.488051*Ha_to_eV, - "HOMO": -0.190949*Ha_to_eV, - "EFermi": -0.190000*Ha_to_eV, - "LUMO": -0.189724*Ha_to_eV, - "Emax": -0.042437*Ha_to_eV, - "Egap": 0.001225*Ha_to_eV, - "is_metal": False, # Oh god oh god oh god + "Emin": -2.488051 * Ha_to_eV, + "HOMO": -0.190949 * Ha_to_eV, + "EFermi": -0.190000 * Ha_to_eV, + "LUMO": -0.189724 * Ha_to_eV, + "Emax": -0.042437 * Ha_to_eV, + "Egap": 0.001225 * Ha_to_eV, + "is_metal": False, # Oh god oh god oh god "fluid": "LinearPCM", "total_electrons": 325.541406, "Nbands": 195, "Nat": 41, - "F": -1120.9154606162035179*Ha_to_eV, - "TS": 0.0014609776617570*Ha_to_eV, - "Etot": -1120.9139996385417817*Ha_to_eV, - "KE": 421.4844651353773770*Ha_to_eV, - "Exc": -796.7101488293942566*Ha_to_eV, - "Enl": -270.1618154209642739*Ha_to_eV, - "Eloc": -79647.5920994735934073*Ha_to_eV, - "EH": 39775.3166089357473538*Ha_to_eV, - "Eewald": 38803.1912795634780196*Ha_to_eV, + "F": -1120.9154606162035179 * Ha_to_eV, + "TS": 0.0014609776617570 * Ha_to_eV, + "Etot": -1120.9139996385417817 * Ha_to_eV, + "KE": 421.4844651353773770 * Ha_to_eV, + "Exc": -796.7101488293942566 * Ha_to_eV, + "Enl": -270.1618154209642739 * Ha_to_eV, + "Eloc": -79647.5920994735934073 * Ha_to_eV, + "EH": 39775.3166089357473538 * Ha_to_eV, + "Eewald": 38803.1912795634780196 * Ha_to_eV, "nSlices": 1, - "t_s": 2028.57 + "t_s": 2028.57, } -@pytest.mark.parametrize("filename,known", - [(ex_files_dir / Path("example_sp.out"), example_sp_known), - (ex_files_dir / Path("example_latmin.out"), example_latmin_known), - (ex_files_dir / Path("example_ionmin.out"), example_ionmin_known), - ] - ) -def test_JDFTXOutfile_fromfile( - filename: PathLike, - known: dict - ): + +@pytest.mark.parametrize( + "filename,known", + [ + (ex_files_dir / Path("example_sp.out"), example_sp_known), + (ex_files_dir / Path("example_latmin.out"), example_latmin_known), + (ex_files_dir / Path("example_ionmin.out"), example_ionmin_known), + ], +) +def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) assert jout.Nspin == known["Nspin"] @@ -130,9 +132,9 @@ def test_JDFTXOutfile_fromfile( for i in range(3): assert jout.kgrid[i] == known["kgrid"][i] assert jout.Emin == approx(known["Emin"]) - assert jout.HOMO == approx(known["HOMO"]) + assert approx(known["HOMO"]) == jout.HOMO assert jout.EFermi == approx(known["EFermi"]) - assert jout.LUMO == approx(known["LUMO"]) + assert approx(known["LUMO"]) == jout.LUMO assert jout.Emax == approx(known["Emax"]) assert jout.Egap == approx(known["Egap"]) # TODO: filling tests @@ -140,15 +142,16 @@ def test_JDFTXOutfile_fromfile( # assert jout.LUMO_filling == approx(None) assert jout.is_metal == known["is_metal"] assert jout.fluid == known["fluid"] - # assert jout.total_electrons == approx(known["total_electrons"]) assert jout.Nbands == known["Nbands"] - # assert jout.Nat == known["Nat"] for listlike in ( - jout.atom_coords, jout.atom_coords_final, jout.atom_coords_initial, - jout.atom_elements, jout.atom_elements_int - ): + jout.atom_coords, + jout.atom_coords_final, + jout.atom_coords_initial, + jout.atom_elements, + jout.atom_elements_int, + ): assert len(listlike) == known["Nat"] assert jout.Ecomponents["F"] == approx(known["F"]) assert jout.Ecomponents["TS"] == approx(known["TS"]) @@ -159,7 +162,6 @@ def test_JDFTXOutfile_fromfile( assert jout.Ecomponents["Eloc"] == approx(known["Eloc"]) assert jout.Ecomponents["EH"] == approx(known["EH"]) assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) - # assert len(jout) == known["nSlices"] assert jout.t_s == approx(known["t_s"]) diff --git a/tests/jdftx/io/test_JDFTXOutfileSlice.py b/tests/jdftx/io/test_JDFTXOutfileSlice.py index 21b7445b1b..f2b474406c 100644 --- a/tests/jdftx/io/test_JDFTXOutfileSlice.py +++ b/tests/jdftx/io/test_JDFTXOutfileSlice.py @@ -1,17 +1,11 @@ -from pytest import approx -import pytest -from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice from pathlib import Path -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV, bohr_to_ang -import numpy as np + +from pymatgen.core.units import Ha_to_eV ex_files_dir = Path(__file__).parents[0] / "example_files" -# ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" ex_outslice1 = [] -with open(ex_outslice_fname1, "r") as f: +with open(ex_outslice_fname1) as f: for line in f: ex_outslice1.append(line) ex_outslice1_known = { @@ -22,7 +16,7 @@ "truncation_radius": None, "fluid": None, "prefix": None, - "kgrid": [6,2,7], + "kgrid": [6, 2, 7], "latnIter": 100, "ionnIter": 0, "pptype": "GBRV", @@ -32,13 +26,12 @@ "fftgrid": [28, 80, 28], "pwcut": 20 * Ha_to_eV, "rhocut": 100 * Ha_to_eV, - # - "Emin": -1.780949*Ha_to_eV, - "HOMO": 0.704289*Ha_to_eV, - "EFermi" : 0.704399*Ha_to_eV, - "LUMO": 0.704651*Ha_to_eV, - "Emax": 0.949497*Ha_to_eV, - "Egap": 0.000362*Ha_to_eV, + "Emin": -1.780949 * Ha_to_eV, + "HOMO": 0.704289 * Ha_to_eV, + "EFermi": 0.704399 * Ha_to_eV, + "LUMO": 0.704651 * Ha_to_eV, + "Emax": 0.949497 * Ha_to_eV, + "Egap": 0.000362 * Ha_to_eV, "traj_len": 7, - "total_electrons": 64.000000 -} \ No newline at end of file + "total_electrons": 64.000000, +} diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py index a6727e8781..863fdd2b9a 100644 --- a/tests/jdftx/io/test_JEiters.py +++ b/tests/jdftx/io/test_JEiters.py @@ -1,63 +1,55 @@ -from atomate2.jdftx.io.JEiter import JEiter -from pytest import approx import pytest -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV from jdftx.io.JEiters import JEiters +from pymatgen.core.units import Ha_to_eV +from pytest import approx + +from atomate2.jdftx.io.JEiter import JEiter ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" ex_fillings_line1_known = { - "mu": 0.714406772*Ha_to_eV, + "mu": 0.714406772 * Ha_to_eV, "nElectrons": 64.0, "abs_magneticMoment": 0.00578, - "tot_magneticMoment": -0.00141 + "tot_magneticMoment": -0.00141, } ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" ex_fillings_line2_known = { - "mu": 0.814406772*Ha_to_eV, + "mu": 0.814406772 * Ha_to_eV, "nElectrons": 60.0, "abs_magneticMoment": 0.0578, - "tot_magneticMoment": -0.0141 + "tot_magneticMoment": -0.0141, } ex_subspace_line1 = "SubspaceRotationAdjust: set factor to 0.229" -ex_subspace_line1_known = { - "subspace": 0.229 -} +ex_subspace_line1_known = {"subspace": 0.229} ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" -ex_subspace_line2_known = { - "subspace": 0.329 -} +ex_subspace_line2_known = {"subspace": 0.329} ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68" ex_iter_line1_known = { "iter": 6, - "E": -246.531038317370076*Ha_to_eV, + "E": -246.531038317370076 * Ha_to_eV, "grad_K": 6.157e-08, "alpha": 5.534e-01, "linmin": -4.478e-06, - "t_s": 248.68 + "t_s": 248.68, } ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076 |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06 t[s]: 48.68" ex_iter_line2_known = { "iter": 7, - "E": -240.531038317370076*Ha_to_eV, + "E": -240.531038317370076 * Ha_to_eV, "grad_K": 6.157e-07, "alpha": 5.534e-02, "linmin": -5.478e-06, - "t_s": 48.68 + "t_s": 48.68, } -ex_lines1 = [ - ex_fillings_line1, ex_subspace_line1, ex_iter_line1 -] -ex_lines2 = [ - ex_fillings_line2, ex_subspace_line2, ex_iter_line2 -] +ex_lines1 = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] +ex_lines2 = [ex_fillings_line2, ex_subspace_line2, ex_iter_line2] ex_known1 = { "iter": ex_iter_line1_known, "fill": ex_fillings_line1_known, @@ -71,36 +63,53 @@ } -@pytest.mark.parametrize("exfill_line,exfill_known,exiter_line,exiter_known,exsubspace_line,exsubspace_known", - [(ex_fillings_line1, ex_fillings_line1_known, - ex_iter_line1, ex_iter_line1_known, - ex_subspace_line1, ex_subspace_line1_known) - ]) -def test_JEiter(exfill_line: str, exfill_known: dict[str, float], - exiter_line: str, exiter_known: dict[str, float], - exsubspace_line: str, exsubspace_known: dict[str, float], - etype: str = "F", eitertype = "ElecMinimize"): +@pytest.mark.parametrize( + "exfill_line,exfill_known,exiter_line,exiter_known,exsubspace_line,exsubspace_known", + [ + ( + ex_fillings_line1, + ex_fillings_line1_known, + ex_iter_line1, + ex_iter_line1_known, + ex_subspace_line1, + ex_subspace_line1_known, + ) + ], +) +def test_JEiter( + exfill_line: str, + exfill_known: dict[str, float], + exiter_line: str, + exiter_known: dict[str, float], + exsubspace_line: str, + exsubspace_known: dict[str, float], + etype: str = "F", + eitertype="ElecMinimize", +): ex_lines_collect = [exiter_line, exfill_line, exsubspace_line] jei = JEiter._from_lines_collect(ex_lines_collect, eitertype, etype) assert exfill_known["mu"] == approx(jei.mu) assert exfill_known["nElectrons"] == approx(jei.nElectrons) assert exfill_known["abs_magneticMoment"] == approx(jei.abs_magneticMoment) assert exfill_known["tot_magneticMoment"] == approx(jei.tot_magneticMoment) - # assert exiter_known["iter"] == jei.iter assert exiter_known["E"] == approx(jei.E) assert exiter_known["grad_K"] == approx(jei.grad_K) assert exiter_known["alpha"] == approx(jei.alpha) assert exiter_known["linmin"] == approx(jei.linmin) assert exiter_known["t_s"] == approx(jei.t_s) - # assert exsubspace_known["subspace"] == approx(jei.subspaceRotationAdjust) -@pytest.mark.parametrize("ex_lines,ex_knowns", - [([ex_lines1, ex_lines2], [ex_known1, ex_known2]) - ]) -def test_JEiters(ex_lines: list[list[str]], ex_knowns: list[dict], - etype: str = "F", eitertype = "ElecMinimize"): + +@pytest.mark.parametrize( + "ex_lines,ex_knowns", [([ex_lines1, ex_lines2], [ex_known1, ex_known2])] +) +def test_JEiters( + ex_lines: list[list[str]], + ex_knowns: list[dict], + etype: str = "F", + eitertype="ElecMinimize", +): text_slice = [] for exl in ex_lines: text_slice += exl @@ -108,16 +117,18 @@ def test_JEiters(ex_lines: list[list[str]], ex_knowns: list[dict], for i in range(len(ex_lines)): assert ex_knowns[i]["fill"]["mu"] == approx(jeis[i].mu) assert ex_knowns[i]["fill"]["nElectrons"] == approx(jeis[i].nElectrons) - assert ex_knowns[i]["fill"]["abs_magneticMoment"] == approx(jeis[i].abs_magneticMoment) - assert ex_knowns[i]["fill"]["tot_magneticMoment"] == approx(jeis[i].tot_magneticMoment) - # + assert ex_knowns[i]["fill"]["abs_magneticMoment"] == approx( + jeis[i].abs_magneticMoment + ) + assert ex_knowns[i]["fill"]["tot_magneticMoment"] == approx( + jeis[i].tot_magneticMoment + ) assert ex_knowns[i]["iter"]["iter"] == jeis[i].iter assert ex_knowns[i]["iter"]["E"] == approx(jeis[i].E) assert ex_knowns[i]["iter"]["grad_K"] == approx(jeis[i].grad_K) assert ex_knowns[i]["iter"]["alpha"] == approx(jeis[i].alpha) assert ex_knowns[i]["iter"]["linmin"] == approx(jeis[i].linmin) assert ex_knowns[i]["iter"]["t_s"] == approx(jeis[i].t_s) - # - assert ex_knowns[i]["subspace"]["subspace"] == approx(jeis[i].subspaceRotationAdjust) - - + assert ex_knowns[i]["subspace"]["subspace"] == approx( + jeis[i].subspaceRotationAdjust + ) diff --git a/tests/jdftx/io/test_JOutStructure.py b/tests/jdftx/io/test_JOutStructure.py index 71c07f20c5..226da7a49c 100644 --- a/tests/jdftx/io/test_JOutStructure.py +++ b/tests/jdftx/io/test_JOutStructure.py @@ -1,108 +1,111 @@ -from pytest import approx -import pytest -from pymatgen.core.units import Ha_to_eV -from atomate2.jdftx.io.JOutStructure import JOutStructure from pathlib import Path -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV, bohr_to_ang + import numpy as np +import pytest +from pymatgen.core.units import Ha_to_eV, bohr_to_ang +from pytest import approx +from atomate2.jdftx.io.JOutStructure import JOutStructure ex_files_dir = Path(__file__).parents[0] / "example_files" -# ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" ex_slice1 = [] -with open(ex_slice_fname1, "r") as f: +with open(ex_slice_fname1) as f: for line in f: ex_slice1.append(line) ex_slice1_known = { "iter": 0, "etype": "F", - "E": -246.5310079002406667*Ha_to_eV, - "Eewald": -214.6559882144248945*Ha_to_eV, - "EH": 28.5857387723713110*Ha_to_eV, - "Eloc": -40.1186842665999635*Ha_to_eV, - "Enl": -69.0084493129606642*Ha_to_eV, - "EvdW": -0.1192533377321287*Ha_to_eV, - "Exc": -90.7845534796796727*Ha_to_eV, - "Exc_core": 50.3731883713289008*Ha_to_eV, - "KE": 89.1972709081141488*Ha_to_eV, - "Etot": -246.5307305595829348*Ha_to_eV, - "TS": 0.0002773406577414*Ha_to_eV, - "F": -246.5310079002406667*Ha_to_eV, - # - "mu0": 0.713855355*Ha_to_eV, - "mu-1": 0.703866408*Ha_to_eV, - "E0": -246.455370884127575*Ha_to_eV, - "E-1": -246.531007900240667*Ha_to_eV, + "E": -246.5310079002406667 * Ha_to_eV, + "Eewald": -214.6559882144248945 * Ha_to_eV, + "EH": 28.5857387723713110 * Ha_to_eV, + "Eloc": -40.1186842665999635 * Ha_to_eV, + "Enl": -69.0084493129606642 * Ha_to_eV, + "EvdW": -0.1192533377321287 * Ha_to_eV, + "Exc": -90.7845534796796727 * Ha_to_eV, + "Exc_core": 50.3731883713289008 * Ha_to_eV, + "KE": 89.1972709081141488 * Ha_to_eV, + "Etot": -246.5307305595829348 * Ha_to_eV, + "TS": 0.0002773406577414 * Ha_to_eV, + "F": -246.5310079002406667 * Ha_to_eV, + "mu0": 0.713855355 * Ha_to_eV, + "mu-1": 0.703866408 * Ha_to_eV, + "E0": -246.455370884127575 * Ha_to_eV, + "E-1": -246.531007900240667 * Ha_to_eV, "nEminSteps": 18, "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", "conv": True, - "cell_00": 6.16844*bohr_to_ang, + "cell_00": 6.16844 * bohr_to_ang, "strain_00": 10.0, "stress_00": -1.69853e-06, "nAtoms": 8, - "posn0": np.array([0.000011000000000,2.394209000000000,1.474913000000000])*bohr_to_ang, - "force0": np.array([0.000003219385226,0.000024941936105,-0.000004667309539])*(Ha_to_eV/bohr_to_ang), - "posn-1": np.array([0.000007000000000,9.175312000000002,4.423851000000000])*bohr_to_ang, - "force-1": np.array([0.000000021330734,-0.000015026361853,-0.000010315177459])*(Ha_to_eV/bohr_to_ang), + "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) + * bohr_to_ang, + "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) + * (Ha_to_eV / bohr_to_ang), + "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) + * bohr_to_ang, + "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) + * (Ha_to_eV / bohr_to_ang), "ox0": 0.048, "mag0": 0.000, "ox-1": -0.034, "mag-1": 0.000, } -# ex_slice_fname2 = ex_files_dir / "ex_text_slice_forJAtoms_latmin2" ex_slice2 = [] -with open(ex_slice_fname2, "r") as f: +with open(ex_slice_fname2) as f: for line in f: ex_slice2.append(line) ex_slice2_known = { "iter": 9, "etype": "F", - "E": -246.5310079002406667*Ha_to_eV, - "Eewald": -214.6559882144248945*Ha_to_eV, - "EH": 28.5857387723713110*Ha_to_eV, - "Eloc": -40.1186842665999635*Ha_to_eV, - "Enl": -69.0084493129606642*Ha_to_eV, - "EvdW": -0.1192533377321287*Ha_to_eV, - "Exc": -90.7845534796796727*Ha_to_eV, - "Exc_core": 50.3731883713289008*Ha_to_eV, - "KE": 89.1972709081141488*Ha_to_eV, - "Etot": -246.5307305595829348*Ha_to_eV, - "TS": 0.0002773406577414*Ha_to_eV, - "F": -246.5310079002406667*Ha_to_eV, - # - "mu0": 1.713855355*Ha_to_eV, - "mu-1": 0.703866408*Ha_to_eV, - "E0": -246.455370884127575*Ha_to_eV, - "E-1": -246.531007900240667*Ha_to_eV, + "E": -246.5310079002406667 * Ha_to_eV, + "Eewald": -214.6559882144248945 * Ha_to_eV, + "EH": 28.5857387723713110 * Ha_to_eV, + "Eloc": -40.1186842665999635 * Ha_to_eV, + "Enl": -69.0084493129606642 * Ha_to_eV, + "EvdW": -0.1192533377321287 * Ha_to_eV, + "Exc": -90.7845534796796727 * Ha_to_eV, + "Exc_core": 50.3731883713289008 * Ha_to_eV, + "KE": 89.1972709081141488 * Ha_to_eV, + "Etot": -246.5307305595829348 * Ha_to_eV, + "TS": 0.0002773406577414 * Ha_to_eV, + "F": -246.5310079002406667 * Ha_to_eV, + "mu0": 1.713855355 * Ha_to_eV, + "mu-1": 0.703866408 * Ha_to_eV, + "E0": -246.455370884127575 * Ha_to_eV, + "E-1": -246.531007900240667 * Ha_to_eV, "nEminSteps": 18, "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", "conv": True, - "cell_00": 6.16844*bohr_to_ang, + "cell_00": 6.16844 * bohr_to_ang, "strain_00": 10.0, "stress_00": -1.69853e-06, "nAtoms": 8, - "posn0": np.array([0.000011000000000,2.394209000000000,1.474913000000000])*bohr_to_ang, - "force0": np.array([0.000003219385226,0.000024941936105,-0.000004667309539])*(Ha_to_eV/bohr_to_ang), - "posn-1": np.array([0.000007000000000,9.175312000000002,4.423851000000000])*bohr_to_ang, - "force-1": np.array([0.000000021330734,-0.000015026361853,-0.000010315177459])*(Ha_to_eV/bohr_to_ang), + "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) + * bohr_to_ang, + "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) + * (Ha_to_eV / bohr_to_ang), + "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) + * bohr_to_ang, + "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) + * (Ha_to_eV / bohr_to_ang), "ox0": 0.048, "mag0": 0.000, "ox-1": -0.034, "mag-1": 0.100, } -@pytest.mark.parametrize("eslice,eknowns", - [(ex_slice1, ex_slice1_known), - (ex_slice2, ex_slice2_known) - ]) + +@pytest.mark.parametrize( + "eslice,eknowns", [(ex_slice1, ex_slice1_known), (ex_slice2, ex_slice2_known)] +) def test_JStructure(eslice: list[str], eknowns: dict): jst = JOutStructure.from_text_slice(eslice, iter_type="lattice") assert jst.iter == eknowns["iter"] assert jst.etype == eknowns["etype"] - assert jst.E == approx(eknowns["E"]) + assert approx(eknowns["E"]) == jst.E assert jst.Ecomponents["Eewald"] == approx(eknowns["Eewald"]) assert jst.Ecomponents["EH"] == approx(eknowns["EH"]) assert jst.Ecomponents["Eloc"] == approx(eknowns["Eloc"]) @@ -116,16 +119,16 @@ def test_JStructure(eslice: list[str], eknowns: dict): assert jst.Ecomponents["F"] == approx(eknowns["F"]) assert jst.elecMinData[0].mu == approx(eknowns["mu0"]) assert jst.elecMinData[-1].mu == approx(eknowns["mu-1"]) - assert jst.elecMinData[0].E == approx(eknowns["E0"]) - assert jst.elecMinData[-1].E == approx(eknowns["E-1"]) + assert approx(eknowns["E0"]) == jst.elecMinData[0].E + assert approx(eknowns["E-1"]) == jst.elecMinData[-1].E assert len(jst.elecMinData) == eknowns["nEminSteps"] assert len(jst.forces) == eknowns["nAtoms"] assert len(jst.cart_coords) == eknowns["nAtoms"] assert jst.elecMinData.converged_reason == eknowns["EconvReason"] assert jst.elecMinData.converged == eknowns["conv"] - assert jst.lattice.matrix[0,0] == approx(eknowns["cell_00"]) - assert jst.strain[0,0] == approx(eknowns["strain_00"]) - assert jst.stress[0,0] == approx(eknowns["stress_00"]) + assert jst.lattice.matrix[0, 0] == approx(eknowns["cell_00"]) + assert jst.strain[0, 0] == approx(eknowns["strain_00"]) + assert jst.stress[0, 0] == approx(eknowns["stress_00"]) for i in range(3): assert jst.cart_coords[0][i] == approx(eknowns["posn0"][i]) assert jst.forces[0][i] == approx(eknowns["force0"][i]) @@ -135,6 +138,3 @@ def test_JStructure(eslice: list[str], eknowns: dict): assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) assert jst.charges[-1] == approx(eknowns["ox-1"]) assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) - - - diff --git a/tests/jdftx/io/test_JOutStructures.py b/tests/jdftx/io/test_JOutStructures.py index e65aa576e5..392a3d0fb7 100644 --- a/tests/jdftx/io/test_JOutStructures.py +++ b/tests/jdftx/io/test_JOutStructures.py @@ -1,50 +1,47 @@ -from pytest import approx +from pathlib import Path + import pytest from pymatgen.core.units import Ha_to_eV +from pytest import approx + from atomate2.jdftx.io.JOutStructures import JOutStructures -from pathlib import Path -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV, bohr_to_ang -import numpy as np ex_files_dir = Path(__file__).parents[0] / "example_files" -# ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" ex_outslice1 = [] -with open(ex_outslice_fname1, "r") as f: +with open(ex_outslice_fname1) as f: for line in f: ex_outslice1.append(line) ex_outslice1_known = { - "mu0_0": 0.713855355*Ha_to_eV, - "mu0_-1": 0.703866408*Ha_to_eV, + "mu0_0": 0.713855355 * Ha_to_eV, + "mu0_-1": 0.703866408 * Ha_to_eV, "nEminSteps0": 18, "etype0": "F", - "E0": -246.531007900240667*Ha_to_eV, - "mu-1_0": 0.704400512*Ha_to_eV, - "mu-1_-1": 0.704399109*Ha_to_eV, + "E0": -246.531007900240667 * Ha_to_eV, + "mu-1_0": 0.704400512 * Ha_to_eV, + "mu-1_-1": 0.704399109 * Ha_to_eV, "nEminSteps-1": 4, "etype-1": "F", - "E-1": -246.531042396724303*Ha_to_eV, + "E-1": -246.531042396724303 * Ha_to_eV, "nGeomSteps": 7, } -# ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" ex_outslice1 = [] -with open(ex_outslice_fname1, "r") as f: +with open(ex_outslice_fname1) as f: for line in f: ex_outslice1.append(line) ex_outslice1_known = { - "mu0_0": 0.713855355*Ha_to_eV, - "mu0_-1": 0.703866408*Ha_to_eV, + "mu0_0": 0.713855355 * Ha_to_eV, + "mu0_-1": 0.703866408 * Ha_to_eV, "nEminSteps0": 18, "etype0": "F", - "E0": -246.531007900240667*Ha_to_eV, + "E0": -246.531007900240667 * Ha_to_eV, "conv0": True, - "mu-1_0": 0.704400512*Ha_to_eV, - "mu-1_-1": 0.704399109*Ha_to_eV, + "mu-1_0": 0.704400512 * Ha_to_eV, + "mu-1_-1": 0.704399109 * Ha_to_eV, "nEminSteps-1": 4, "etype-1": "F", - "E-1": -246.531042396724303*Ha_to_eV, + "E-1": -246.531042396724303 * Ha_to_eV, "nGeomSteps": 7, "conv-1": True, "nelec0_0": 64.0, @@ -52,24 +49,23 @@ "nelec-1_0": 64.0, "nelec-1_-1": 64.0, } -# ex_outslice_fname2 = ex_files_dir / "ex_out_slice_ionmin" ex_outslice2 = [] -with open(ex_outslice_fname2, "r") as f: +with open(ex_outslice_fname2) as f: for line in f: ex_outslice2.append(line) ex_outslice2_known = { - "mu0_0": -0.190000000*Ha_to_eV, - "mu0_-1": -0.190000000*Ha_to_eV, + "mu0_0": -0.190000000 * Ha_to_eV, + "mu0_-1": -0.190000000 * Ha_to_eV, "nEminSteps0": 101, "etype0": "G", - "E0": -1058.990493255521415*Ha_to_eV, + "E0": -1058.990493255521415 * Ha_to_eV, "conv0": False, - "mu-1_0": -0.190000000*Ha_to_eV, - "mu-1_-1": -0.190000000*Ha_to_eV, + "mu-1_0": -0.190000000 * Ha_to_eV, + "mu-1_-1": -0.190000000 * Ha_to_eV, "nEminSteps-1": 13, "etype-1": "G", - "E-1": -1059.062593502930213*Ha_to_eV, + "E-1": -1059.062593502930213 * Ha_to_eV, "nGeomSteps": 7, "conv-1": True, "nelec0_0": 325.000000, @@ -79,8 +75,13 @@ } -@pytest.mark.parametrize("ex_slice, ex_slice_known,iter_type", [(ex_outslice1, ex_outslice1_known, "lattice")]) -def test_JStructures(ex_slice: list[str], ex_slice_known: dict[str, float], iter_type: str): +@pytest.mark.parametrize( + "ex_slice, ex_slice_known,iter_type", + [(ex_outslice1, ex_outslice1_known, "lattice")], +) +def test_JStructures( + ex_slice: list[str], ex_slice_known: dict[str, float], iter_type: str +): jstruct = JOutStructures.from_out_slice(ex_slice, iter_type=iter_type) assert jstruct[0].elecMinData[0].mu == approx(ex_slice_known["mu0_0"]) assert jstruct[0].elecMinData[-1].mu == approx(ex_slice_known["mu0_-1"]) @@ -89,13 +90,15 @@ def test_JStructures(ex_slice: list[str], ex_slice_known: dict[str, float], iter assert jstruct[0].elecMinData[0].nElectrons == approx(ex_slice_known["nelec0_0"]) assert jstruct[0].elecMinData[-1].nElectrons == approx(ex_slice_known["nelec0_-1"]) assert jstruct[-1].elecMinData[0].nElectrons == approx(ex_slice_known["nelec-1_0"]) - assert jstruct[-1].elecMinData[-1].nElectrons == approx(ex_slice_known["nelec-1_-1"]) + assert jstruct[-1].elecMinData[-1].nElectrons == approx( + ex_slice_known["nelec-1_-1"] + ) assert len(jstruct[0].elecMinData) == ex_slice_known["nEminSteps0"] assert len(jstruct[-1].elecMinData) == ex_slice_known["nEminSteps-1"] assert jstruct[0].etype == ex_slice_known["etype0"] - assert jstruct[0].E == approx(ex_slice_known["E0"]) + assert approx(ex_slice_known["E0"]) == jstruct[0].E assert jstruct[-1].etype == ex_slice_known["etype-1"] - assert jstruct[-1].E == approx(ex_slice_known["E-1"]) + assert approx(ex_slice_known["E-1"]) == jstruct[-1].E assert jstruct[0].elecMinData.converged == ex_slice_known["conv0"] assert jstruct[-1].elecMinData.converged == ex_slice_known["conv-1"] - assert len(jstruct) == ex_slice_known["nGeomSteps"] \ No newline at end of file + assert len(jstruct) == ex_slice_known["nGeomSteps"] diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py index dbcf4a8493..bca009c401 100644 --- a/tests/jdftx/sets/test_core.py +++ b/tests/jdftx/sets/test_core.py @@ -1,9 +1,12 @@ import pytest -import os -@pytest.mark.parametrize("deleteme", [ - ("delete this"), -]) + +@pytest.mark.parametrize( + "deleteme", + [ + ("delete this"), + ], +) def test_input_generators(deleteme): # from atomate2.jdftx.sets.core import ( # RelaxSetGenerator, @@ -16,4 +19,4 @@ def test_input_generators(deleteme): assert len(deleteme) -assert True \ No newline at end of file +assert True From 7e5c80587804038b95a9710d4b3b216f8344bd32 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 12:56:35 -0600 Subject: [PATCH 108/203] misc --- src/atomate2/jdftx/io/JDFTXInfile.py | 6 ++-- src/atomate2/jdftx/io/generic_tags.py | 1 + tests/jdftx/io/deleteme.ipynb | 43 +++++++++++++++++++++++++-- tests/jdftx/io/example_files/tmp.in | 32 ++++++++++---------- tests/jdftx/io/test_JDFTXInfile.py | 3 ++ 5 files changed, 64 insertions(+), 21 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index b89c13c108..76cc47c5a7 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -350,13 +350,13 @@ def get_list_representation(cls, JDFTXInfile): return cls(reformatted_params) @classmethod - def get_dict_representation(cls, JDFTXInfile): + def get_dict_representation(cls, JDFTXInfile): # as list issue not resolved in reformatted_params - should it be? OR is that supposed to be resolved in the later lines? reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys=True)) - # rest of code assumes lists are lists and not np.arrays + # Just to make sure only passing lists and no more numpy arrays reformatted_params = { k: v.tolist() if isinstance(v, np.ndarray) else v for k, v in reformatted_params.items() - } + } # rest of code assumes lists are lists and not np.arrays for tag, value in reformatted_params.items(): tag_object = get_tag_object(tag) if tag_object.allow_list_representation and tag_object._is_tag_container: diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index 3f28faa5f5..368e81b69e 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -519,6 +519,7 @@ def _check_for_mixed_nesting(tag, value): ) def _make_dict(self, tag, value): + # Ben: Is this supposed to create a dictionary? This creates a string without any dictionary indications value = flatten_list(tag, value) self._check_for_mixed_nesting(tag, value) return " ".join([str(x) for x in value]) diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb index 8731a1ef4d..93d1b205e6 100644 --- a/tests/jdftx/io/deleteme.ipynb +++ b/tests/jdftx/io/deleteme.ipynb @@ -103,12 +103,51 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 4, "metadata": {}, "outputs": [], "source": [ + "from typing import Any, List\n", + "def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]:\n", + " \"\"\"Flattens list of lists into a single list, then stops\"\"\"\n", + " if not isinstance(list_of_lists, list):\n", + " raise ValueError(f\"{tag}: You must provide a list to flatten_list()!\")\n", + " while any([isinstance(x, list) for x in list_of_lists]):\n", + " list_of_lists = sum(list_of_lists, [])\n", + " return list_of_lists\n", "\n", - "\n" + "def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]:\n", + " \"\"\"Flattens list of lists into a single list, then stops\"\"\"\n", + " if not isinstance(list_of_lists, list):\n", + " raise ValueError(f\"{tag}: You must provide a list to flatten_list()!\")\n", + " flist = []\n", + " for v in list_of_lists:\n", + " if isinstance(v, list):\n", + " flist.extend(flatten_list(tag, v))\n", + " else:\n", + " flist.append(v)\n", + " return flist\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[True, True, True, True, True]" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "\n", + "flatten_list(\"test\", [True, True, [True, True], True])\n" ] }, { diff --git a/tests/jdftx/io/example_files/tmp.in b/tests/jdftx/io/example_files/tmp.in index 0740a9249e..c87d8e2f94 100644 --- a/tests/jdftx/io/example_files/tmp.in +++ b/tests/jdftx/io/example_files/tmp.in @@ -13,7 +13,7 @@ symmetries none kpoint-folding 1 1 1 -gga +elec-ex-corr gga van-der-waals D3 elec-cutoff 20.0 100.0 elec-smearing Fermi 0.001 @@ -21,7 +21,7 @@ elec-n-bands 15 spintype z-spin converge-empty-states yes -coulomb-interaction {'truncationType': 'Periodic'} +coulomb-interaction Periodic initial-state $VAR @@ -30,7 +30,7 @@ electronic-minimize \ nIterations 100 fluid LinearPCM -fluid-solvent {'name': 'H2O'} +fluid-solvent H2O fluid-anion F- 0.5 fluid-cation Na+ 0.5 pcm-variant CANDLE @@ -38,17 +38,17 @@ pcm-variant CANDLE vibrations useConstraints no rotationSym no dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents +dump End Dtot +dump End BoundCharge +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS +dump End Forces +dump End Ecomponents diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index a66f405a3d..595984c1d2 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -15,6 +15,7 @@ @pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) def test_JDFTXInfile_self_consistency(infile_fname: PathLike): + # TODO: jif2 is saving latt-move-scale as a list of float instead of dict, figure out why jif = JDFTXInfile.from_file(infile_fname) dict_jif = jif.as_dict() jif2 = JDFTXInfile.from_dict(dict_jif) @@ -25,6 +26,7 @@ def test_JDFTXInfile_self_consistency(infile_fname: PathLike): jifs = [jif, jif2, jif3, jif4] for i in range(len(jifs)): for j in range(i+1, len(jifs)): + print(f"{i}, {j}") assert is_identical_jif(jifs[i], jifs[j]) os.remove(tmp_fname) @@ -35,6 +37,7 @@ def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): else: v1 = jif1[key] v2 = jif2[key] + assert is_identical_jif_val(v1, v2) return True From 6e0c348cef42f775a1359f892affc05b441a60cd Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Wed, 11 Sep 2024 15:03:41 -0600 Subject: [PATCH 109/203] pre-commit changes --- src/atomate2/jdftx/Flow_test.ipynb | 51 +-- .../jdftx/io/JDFTXInfile_master_format.py | 431 +++++++++++------- src/atomate2/jdftx/io/JDFTXOutfile.py | 13 +- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 25 +- src/atomate2/jdftx/io/JOutStructure.py | 36 +- src/atomate2/jdftx/io/JOutStructures.py | 2 - src/atomate2/jdftx/io/generic_tags.py | 43 +- src/atomate2/jdftx/jobs/base.py | 21 +- src/atomate2/jdftx/jobs/core.py | 10 +- .../jdftx/jobs/sample-move-later/jdftx.out | 12 +- .../jdftx/jobs/sample-move-later/test_run.py | 3 +- src/atomate2/jdftx/run.py | 15 +- src/atomate2/jdftx/schemas/calculation.py | 17 +- src/atomate2/jdftx/schemas/task.py | 15 +- src/atomate2/jdftx/sets/base.py | 23 +- tests/jdftx/io/deleteme.ipynb | 129 +----- tests/jdftx/io/example_files/example_sp.in | 7 +- tests/jdftx/io/example_files/problem1.out | 36 +- tests/jdftx/io/test_JDFTXInfile.py | 6 +- tests/jdftx/io/test_JDFTXInfile_tags.py | 14 +- tests/jdftx/io/test_JDFTXOutfile.py | 22 +- .../jdftx/jobs/Unittest_BaseJdftxMaker.py | 0 .../jdftx/sets/set_load_testing.py | 0 23 files changed, 428 insertions(+), 503 deletions(-) rename {src/atomate2 => tests}/jdftx/jobs/Unittest_BaseJdftxMaker.py (100%) rename {src/atomate2 => tests}/jdftx/sets/set_load_testing.py (100%) diff --git a/src/atomate2/jdftx/Flow_test.ipynb b/src/atomate2/jdftx/Flow_test.ipynb index 2c9bb3d740..8d8b19204f 100644 --- a/src/atomate2/jdftx/Flow_test.ipynb +++ b/src/atomate2/jdftx/Flow_test.ipynb @@ -2,22 +2,22 @@ "cells": [ { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "from __future__ import annotations\n", "\n", - "from copy import deepcopy\n", "from dataclasses import dataclass, field\n", - "from atomate2.jdftx.jobs.core import BEASTRelaxMaker\n", - "from atomate2.jdftx.jobs.base import BaseJdftxMaker\n", - "from jobflow import Maker, Job" + "\n", + "from jobflow import Maker\n", + "\n", + "from atomate2.jdftx.jobs.core import BEASTRelaxMaker" ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -31,7 +31,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -40,46 +40,39 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "from pymatgen.core import Structure\n", - "lattice = [[3.8401979337, 0.00, 0.00],\n", - " [0.00, 3.8401979337, 0.00],\n", - " [0.00, 0.00, 3.8401979337]]\n", + "\n", + "lattice = [\n", + " [3.8401979337, 0.00, 0.00],\n", + " [0.00, 3.8401979337, 0.00],\n", + " [0.00, 0.00, 3.8401979337],\n", + "]\n", "species = [\"Sr\", \"Ti\", \"O\", \"O\", \"O\"]\n", - "coords = [[0.00, 0.00, 0.00],\n", - " [0.50, 0.50, 0.50],\n", - " [0.50, 0.50, 0.00],\n", - " [0.50, 0.00, 0.50],\n", - " [0.00, 0.50, 0.50]]\n", + "coords = [\n", + " [0.00, 0.00, 0.00],\n", + " [0.50, 0.50, 0.50],\n", + " [0.50, 0.50, 0.00],\n", + " [0.50, 0.00, 0.50],\n", + " [0.00, 0.50, 0.50],\n", + "]\n", "structure = Structure(lattice, species, coords)" ] }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "relax = relax1.make(structure)" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": { - "kernelspec": { - "display_name": "jobflow_py310", - "language": "python", - "name": "python3" - }, "language_info": { "codemirror_mode": { "name": "ipython", diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index 9812d86914..40f9e0f9ef 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -1,11 +1,17 @@ from copy import deepcopy -from os import write -from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, BoolTagContainer, DumpTagContainer +from .generic_tags import ( + BoolTag, + BoolTagContainer, + DumpTagContainer, + FloatTag, + IntTag, + MultiformatTag, + StrTag, + TagContainer, +) -JDFTXDumpFreqOptions = [ - "Electronic", "End", "Fluid", "Gummel", "Init", "Ionic" -] +JDFTXDumpFreqOptions = ["Electronic", "End", "Fluid", "Gummel", "Init", "Ionic"] JDFTXDumpVarOptions = [ "BandEigs", # Band Eigenvalues "BandProjections", # Projections of each band state against each atomic orbital @@ -67,60 +73,90 @@ "VfluidTot", # Total contribution of fluid to the electron potential "Vlocps", # Local part of pseudopotentials "Vscloc", # Self-consistent potential - "XCanalysis" # Debug VW KE density, single-particle-ness and spin-polarzied Hartree potential - ] + "XCanalysis", # Debug VW KE density, single-particle-ness and spin-polarzied Hartree potential +] -#simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags +# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags JDFTXMinimize_subtagdict = { - 'alphaTincreaseFactor': FloatTag(), - 'alphaTmin': FloatTag(), - 'alphaTreduceFactor': FloatTag(), - 'alphaTstart': FloatTag(), - 'dirUpdateScheme': StrTag(options = ['FletcherReeves', 'HestenesStiefel', 'L-BFGS', 'PolakRibiere', 'SteepestDescent']), - 'energyDiffThreshold': FloatTag(), - 'fdTest': BoolTag(), - 'history': IntTag(), - 'knormThreshold': FloatTag(), - 'linminMethod': StrTag(options = ['CubicWolfe', 'DirUpdateRecommended', 'Quad', 'Relax']), - 'nAlphaAdjustMax': FloatTag(), - 'nEnergyDiff': IntTag(), - 'nIterations': IntTag(), - 'updateTestStepSize': BoolTag(), - 'wolfeEnergy': FloatTag(), - 'wolfeGradient': FloatTag(), - } + "alphaTincreaseFactor": FloatTag(), + "alphaTmin": FloatTag(), + "alphaTreduceFactor": FloatTag(), + "alphaTstart": FloatTag(), + "dirUpdateScheme": StrTag( + options=[ + "FletcherReeves", + "HestenesStiefel", + "L-BFGS", + "PolakRibiere", + "SteepestDescent", + ] + ), + "energyDiffThreshold": FloatTag(), + "fdTest": BoolTag(), + "history": IntTag(), + "knormThreshold": FloatTag(), + "linminMethod": StrTag( + options=["CubicWolfe", "DirUpdateRecommended", "Quad", "Relax"] + ), + "nAlphaAdjustMax": FloatTag(), + "nEnergyDiff": IntTag(), + "nIterations": IntTag(), + "updateTestStepSize": BoolTag(), + "wolfeEnergy": FloatTag(), + "wolfeGradient": FloatTag(), +} JDFTXFluid_subtagdict = { - 'epsBulk': FloatTag(), - 'epsInf': FloatTag(), - 'epsLJ': FloatTag(), - 'Nnorm': FloatTag(), - 'pMol': FloatTag(), - 'poleEl': TagContainer( - can_repeat = True, - subtags = { + "epsBulk": FloatTag(), + "epsInf": FloatTag(), + "epsLJ": FloatTag(), + "Nnorm": FloatTag(), + "pMol": FloatTag(), + "poleEl": TagContainer( + can_repeat=True, + subtags={ "omega0": FloatTag(write_tagname=False, optional=False), "gamma0": FloatTag(write_tagname=False, optional=False), "A0": FloatTag(write_tagname=False, optional=False), }, ), # 'poleEl': FloatTag(can_repeat = True), - 'Pvap': FloatTag(), - 'quad_nAlpha': FloatTag(), - 'quad_nBeta': FloatTag(), - 'quad_nGamma': FloatTag(), - 'representation': TagContainer(subtags = {'MuEps': FloatTag(), 'Pomega': FloatTag(), 'PsiAlpha': FloatTag()}), - 'Res': FloatTag(), - 'Rvdw': FloatTag(), - 's2quadType': StrTag(options = ['10design60', '11design70', '12design84', '13design94', - '14design108', '15design120', '16design144', '17design156', - '18design180', '19design204', '20design216', '21design240', - '7design24', '8design36', '9design48', 'Euler', - 'Icosahedron', 'Octahedron', 'Tetrahedron']), - 'sigmaBulk': FloatTag(), - 'tauNuc': FloatTag(), - 'translation': StrTag(options = ['ConstantSpline', 'Fourier', 'LinearSpline']), - } + "Pvap": FloatTag(), + "quad_nAlpha": FloatTag(), + "quad_nBeta": FloatTag(), + "quad_nGamma": FloatTag(), + "representation": TagContainer( + subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), "PsiAlpha": FloatTag()} + ), + "Res": FloatTag(), + "Rvdw": FloatTag(), + "s2quadType": StrTag( + options=[ + "10design60", + "11design70", + "12design84", + "13design94", + "14design108", + "15design120", + "16design144", + "17design156", + "18design180", + "19design204", + "20design216", + "21design240", + "7design24", + "8design36", + "9design48", + "Euler", + "Icosahedron", + "Octahedron", + "Tetrahedron", + ] + ), + "sigmaBulk": FloatTag(), + "tauNuc": FloatTag(), + "translation": StrTag(options=["ConstantSpline", "Fourier", "LinearSpline"]), +} MASTER_TAG_LIST = { "extrafiles": { @@ -1125,135 +1161,172 @@ # 'freq': StrTag(write_tagname = False, optional = False), # 'format': StrTag(write_tagname = False, optional = False), # }), - 'dump-name': StrTag(), + "dump-name": StrTag(), # 'dump': TagContainer(can_repeat = True, # subtags = { # 'freq': StrTag(write_tagname = False, optional = False), # 'var': StrTag(write_tagname = False, optional = False) # }), - 'dump-interval': TagContainer(can_repeat = True, - subtags = { - 'freq': StrTag(options = ['Ionic', 'Electronic', 'Fluid', 'Gummel'], write_tagname = False, optional = False), - 'var': IntTag(write_tagname = False, optional = False) - }), - 'dump-only': BoolTag(write_value = False), - 'band-projection-params': TagContainer( - subtags = { - 'ortho': BoolTag(write_tagname = False, optional = False), - 'norm': BoolTag(write_tagname = False, optional = False), - }), - 'density-of-states': TagContainer(multiline_tag = True, - subtags = { - 'Total': BoolTag(write_value = False), - 'Slice': TagContainer(can_repeat = True, - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - 'i0': FloatTag(write_tagname = False, optional = False), - 'i1': FloatTag(write_tagname = False, optional = False), - 'i2': FloatTag(write_tagname = False, optional = False), - }), - 'Sphere': TagContainer(can_repeat = True, - subtags = { - 'c0': FloatTag(write_tagname = False, optional = False), - 'c1': FloatTag(write_tagname = False, optional = False), - 'c2': FloatTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - }), - 'AtomSlice': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - 'i0': FloatTag(write_tagname = False, optional = False), - 'i1': FloatTag(write_tagname = False, optional = False), - 'i2': FloatTag(write_tagname = False, optional = False), - }), - 'AtomSphere': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'r': FloatTag(write_tagname = False, optional = False), - }), - 'File': StrTag(), - 'Orbital': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'orbDesc': StrTag(write_tagname = False, optional = False), - }), - 'OrthoOrbital': TagContainer(can_repeat = True, - subtags = { - 'species': StrTag(write_tagname = False, optional = False), - 'atomIndex': IntTag(write_tagname = False, optional = False), - 'orbDesc': StrTag(write_tagname = False, optional = False), - }), - 'Etol': FloatTag(), - 'Esigma': FloatTag(), - 'EigsOverride': StrTag(), - 'Occupied': BoolTag(write_value = False), - 'Complete': BoolTag(write_value = False), - 'SpinProjected': TagContainer(can_repeat = True, - subtags = { - 'theta': FloatTag(write_tagname = False, optional = False), - 'phi': FloatTag(write_tagname = False, optional = False), - }), - 'SpinTotal': BoolTag(write_value = False), - }), - 'dump-Eresolved-density': TagContainer( - subtags = { - 'Emin': FloatTag(write_tagname = False, optional = False), - 'Emax': FloatTag(write_tagname = False, optional = False), - }), - 'dump-fermi-density': MultiformatTag(can_repeat = True, - format_options = [ - BoolTag(write_value = False), - FloatTag(), - ]), - 'bgw-params': TagContainer(multiline_tag = True, - subtags = { - 'nBandsDense': IntTag(), - 'nBandsV': IntTag(), - 'blockSize': IntTag(), - 'clusterSize': IntTag(), - 'Ecut_rALDA': FloatTag(), - 'EcutChiFluid': FloatTag(), - 'rpaExx': BoolTag(), - 'saveVxc': BoolTag(), - 'saveVxx': BoolTag(), - 'offDiagV': BoolTag(), - 'elecOnly': BoolTag(), - 'freqBroaden_eV': FloatTag(), - 'freqNimag': IntTag(), - 'freqPlasma': FloatTag(), - 'freqReMax_eV': FloatTag(), - 'freqReStep_eV': FloatTag(), - 'kernelSym_rALDA': BoolTag(), - 'kFcut_rALDA': FloatTag(), - 'q0': TagContainer( - subtags = { - 'q0x': FloatTag(write_tagname = False, optional = False), - 'q0y': FloatTag(write_tagname = False, optional = False), - 'q0z': FloatTag(write_tagname = False, optional = False), - }) - }), - 'forces-output-coords': StrTag(options = ['Cartesian', 'Contravariant', 'Lattice', 'Positions']), - 'polarizability': TagContainer( - subtags = { - 'eigenBasis': StrTag(options = ['External', 'NonInteracting', 'Total'], write_tagname = False, optional = False), - 'Ecut': FloatTag(write_tagname = False), - 'nEigs': IntTag(write_tagname = False), - }), - 'polarizability-kdiff': TagContainer( - subtags = { - 'dk0': FloatTag(write_tagname = False, optional = False), - 'dk1': FloatTag(write_tagname = False, optional = False), - 'dk2': FloatTag(write_tagname = False, optional = False), - 'dkFilenamePattern': StrTag(write_tagname = False), - }), - 'potential-subtraction': BoolTag(), + "dump-interval": TagContainer( + can_repeat=True, + subtags={ + "freq": StrTag( + options=["Ionic", "Electronic", "Fluid", "Gummel"], + write_tagname=False, + optional=False, + ), + "var": IntTag(write_tagname=False, optional=False), + }, + ), + "dump-only": BoolTag(write_value=False), + "band-projection-params": TagContainer( + subtags={ + "ortho": BoolTag(write_tagname=False, optional=False), + "norm": BoolTag(write_tagname=False, optional=False), + } + ), + "density-of-states": TagContainer( + multiline_tag=True, + subtags={ + "Total": BoolTag(write_value=False), + "Slice": TagContainer( + can_repeat=True, + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + "i0": FloatTag(write_tagname=False, optional=False), + "i1": FloatTag(write_tagname=False, optional=False), + "i2": FloatTag(write_tagname=False, optional=False), + }, + ), + "Sphere": TagContainer( + can_repeat=True, + subtags={ + "c0": FloatTag(write_tagname=False, optional=False), + "c1": FloatTag(write_tagname=False, optional=False), + "c2": FloatTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + }, + ), + "AtomSlice": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + "i0": FloatTag(write_tagname=False, optional=False), + "i1": FloatTag(write_tagname=False, optional=False), + "i2": FloatTag(write_tagname=False, optional=False), + }, + ), + "AtomSphere": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "r": FloatTag(write_tagname=False, optional=False), + }, + ), + "File": StrTag(), + "Orbital": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "orbDesc": StrTag(write_tagname=False, optional=False), + }, + ), + "OrthoOrbital": TagContainer( + can_repeat=True, + subtags={ + "species": StrTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, optional=False), + "orbDesc": StrTag(write_tagname=False, optional=False), + }, + ), + "Etol": FloatTag(), + "Esigma": FloatTag(), + "EigsOverride": StrTag(), + "Occupied": BoolTag(write_value=False), + "Complete": BoolTag(write_value=False), + "SpinProjected": TagContainer( + can_repeat=True, + subtags={ + "theta": FloatTag(write_tagname=False, optional=False), + "phi": FloatTag(write_tagname=False, optional=False), + }, + ), + "SpinTotal": BoolTag(write_value=False), + }, + ), + "dump-Eresolved-density": TagContainer( + subtags={ + "Emin": FloatTag(write_tagname=False, optional=False), + "Emax": FloatTag(write_tagname=False, optional=False), + } + ), + "dump-fermi-density": MultiformatTag( + can_repeat=True, + format_options=[ + BoolTag(write_value=False), + FloatTag(), + ], + ), + "bgw-params": TagContainer( + multiline_tag=True, + subtags={ + "nBandsDense": IntTag(), + "nBandsV": IntTag(), + "blockSize": IntTag(), + "clusterSize": IntTag(), + "Ecut_rALDA": FloatTag(), + "EcutChiFluid": FloatTag(), + "rpaExx": BoolTag(), + "saveVxc": BoolTag(), + "saveVxx": BoolTag(), + "offDiagV": BoolTag(), + "elecOnly": BoolTag(), + "freqBroaden_eV": FloatTag(), + "freqNimag": IntTag(), + "freqPlasma": FloatTag(), + "freqReMax_eV": FloatTag(), + "freqReStep_eV": FloatTag(), + "kernelSym_rALDA": BoolTag(), + "kFcut_rALDA": FloatTag(), + "q0": TagContainer( + subtags={ + "q0x": FloatTag(write_tagname=False, optional=False), + "q0y": FloatTag(write_tagname=False, optional=False), + "q0z": FloatTag(write_tagname=False, optional=False), + } + ), + }, + ), + "forces-output-coords": StrTag( + options=["Cartesian", "Contravariant", "Lattice", "Positions"] + ), + "polarizability": TagContainer( + subtags={ + "eigenBasis": StrTag( + options=["External", "NonInteracting", "Total"], + write_tagname=False, + optional=False, + ), + "Ecut": FloatTag(write_tagname=False), + "nEigs": IntTag(write_tagname=False), + } + ), + "polarizability-kdiff": TagContainer( + subtags={ + "dk0": FloatTag(write_tagname=False, optional=False), + "dk1": FloatTag(write_tagname=False, optional=False), + "dk2": FloatTag(write_tagname=False, optional=False), + "dkFilenamePattern": StrTag(write_tagname=False), + } + ), + "potential-subtraction": BoolTag(), }, "misc": { "debug": StrTag( @@ -1283,10 +1356,16 @@ def get_dump_tag_container(): for freq in JDFTXDumpFreqOptions: subsubtags = {} for var in JDFTXDumpVarOptions: - subsubtags[var] = BoolTag(write_value = False) - subtags[freq] = BoolTagContainer(subtags = subsubtags, write_tagname = True, can_repeat=True) - dump_tag_container = DumpTagContainer(subtags = subtags, write_tagname = True, can_repeat=True) + subsubtags[var] = BoolTag(write_value=False) + subtags[freq] = BoolTagContainer( + subtags=subsubtags, write_tagname=True, can_repeat=True + ) + dump_tag_container = DumpTagContainer( + subtags=subtags, write_tagname=True, can_repeat=True + ) return dump_tag_container + + MASTER_TAG_LIST["export"]["dump"] = get_dump_tag_container() diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 481ff350e4..e4284155c8 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -1,15 +1,14 @@ -import os from dataclasses import dataclass from functools import wraps -from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -from dataclasses import dataclass +from pathlib import Path from typing import List, Optional + from monty.io import zopen -from pathlib import Path +from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -class ClassPrintFormatter(): +class ClassPrintFormatter: def __str__(self) -> str: """Generic means of printing class to command line in readable format""" return ( @@ -49,8 +48,8 @@ def read_file(file_name: str) -> list[str]: ------- text: list[str] list of strings from file - ''' - with zopen(file_name, 'r') as f: + """ + with zopen(file_name, "r") as f: text = f.readlines() return text diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index a4b00abb91..256314418b 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -1,5 +1,5 @@ import math -from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice + import numpy as np from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory @@ -826,7 +826,6 @@ def _set_jstrucs(self, text: list[str]) -> None: if self.etype is None: self.etype = self.jstrucs.etype - def _set_orb_fillings(self) -> None: """ Calculate and set HOMO and LUMO fillings @@ -886,13 +885,13 @@ def _set_Nbands(self, text: list[str]) -> None: ---------- text: list[str] output of read_file for out file - ''' - lines = find_all_key('elec-n-bands', text) + """ + lines = find_all_key("elec-n-bands", text) if len(lines): line = lines[0] nbands = int(text[line].strip().split()[-1].strip()) else: - lines = find_all_key('nBands:', text) + lines = find_all_key("nBands:", text) line = lines[0] nbands = int(text[line].split("nBands:")[1].strip().split()[0].strip()) self.Nbands = nbands @@ -963,9 +962,9 @@ def _set_ecomponents(self, text: list[str]) -> None: ---------- text: list[str] output of read_file for out file - ''' + """ ecomp = self.jstrucs[-1].Ecomponents - if not self.etype in ecomp: + if self.etype not in ecomp: ecomp[self.etype] = self.jstrucs[-1].E # line = find_key("# Energy components:", text) self.Ecomponents = ecomp @@ -1027,11 +1026,11 @@ def write(): # def _build_trajectory(self, text): # ''' # Builds the trajectory lists and sets the instance attributes. - + # ''' # # Needs to handle LatticeMinimize and IonicMinimize steps in one run # # can do this by checking if lattice vectors block is present and if - # # so adding it to the lists. If it isn't present, copy the last + # # so adding it to the lists. If it isn't present, copy the last # # lattice from the list. # # initialize lattice list with starting lattice and remove it # # from the list after iterating through all the optimization steps @@ -1063,19 +1062,18 @@ def write(): # self.trajectory_lattice = trajectory_lattice # self.trajectory_forces = trajectory_forces # self.trajectory_ecomponents = trajectory_ecomponents - # def _read_ecomponents(self, line:int, text:str) -> dict: # ''' # Read the energy components from the out file text - + # Parameters # ---------- # line: int # line number where energy components are found # text: list[str] # output of read_file for out file - + # Returns # ------- # Ecomponents: dict @@ -1095,9 +1093,6 @@ def write(): # Ecomponents.update({E_type:Energy}) # if E_type == final_E_type: # return Ecomponents - - - def to_dict(self) -> dict: # convert dataclass to dictionary representation diff --git a/src/atomate2/jdftx/io/JOutStructure.py b/src/atomate2/jdftx/io/JOutStructure.py index da665eaf88..f6ee1d7f2e 100644 --- a/src/atomate2/jdftx/io/JOutStructure.py +++ b/src/atomate2/jdftx/io/JOutStructure.py @@ -182,45 +182,45 @@ def is_emin_start_line(self, line_text: str) -> bool: """ is_line = self.emin_flag in line_text return is_line - def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: - ''' + """ Returns the type of energy from the electronic minimization data of a JDFTx out file - - Parameters: + + Parameters ---------- emin_lines: list[str] A list of lines of text from a JDFTx out file containing the electronic minimization data - - Returns: + + Returns ------- etype: str The type of energy from the electronic minimization data of a JDFTx out file - ''' + """ etype = None for line in emin_lines: if "F:" in line: etype = "F" break - elif "G:" in line: + if "G:" in line: etype = "G" break return etype - + def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: - ''' + """ Sets the type of energy from the electronic minimization data of a JDFTx out file - - Parameters: + + Parameters ---------- emin_lines: list[str] A list of lines of text from a JDFTx out file containing the electronic minimization data - ''' + """ self.etype = self.get_etype_from_emin_lines(emin_lines) if self.etype is None: - raise ValueError("Could not determine energy type from electronic minimization data") - + raise ValueError( + "Could not determine energy type from electronic minimization data" + ) def parse_emin_lines(self, emin_lines: list[str]) -> None: """ @@ -234,8 +234,9 @@ def parse_emin_lines(self, emin_lines: list[str]) -> None: if len(emin_lines): if self.etype is None: self.set_etype_from_emin_lines(emin_lines) - self.elecMinData = JEiters.from_text_slice(emin_lines, iter_type=self.eiter_type, etype=self.etype) - + self.elecMinData = JEiters.from_text_slice( + emin_lines, iter_type=self.eiter_type, etype=self.etype + ) def is_lattice_start_line(self, line_text: str) -> bool: """ @@ -459,7 +460,6 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: if key in ["F", "G"]: self.etype = key - def is_lowdin_start_line(self, line_text: str) -> bool: """ Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file diff --git a/src/atomate2/jdftx/io/JOutStructures.py b/src/atomate2/jdftx/io/JOutStructures.py index ea60d68361..1801400f47 100644 --- a/src/atomate2/jdftx/io/JOutStructures.py +++ b/src/atomate2/jdftx/io/JOutStructures.py @@ -3,8 +3,6 @@ from atomate2.jdftx.io.JOutStructure import JOutStructure -from dataclasses import dataclass - @dataclass class JOutStructures(list[JOutStructure], JOutStructure): diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index a513bbff2c..9f0ba57319 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -1,4 +1,3 @@ -from secrets import token_bytes import warnings from abc import ABC, abstractmethod from copy import deepcopy @@ -312,15 +311,14 @@ def read(self, tag: str, value: str) -> dict: raise ValueError( f"Subtag {subtag} is not allowed to repeat but appears more than once in {tag}'s value {value}" ) - else: - idx_start = value.index(subtag) - token_len = subtag_type.get_token_len() - idx_end = idx_start + token_len - subtag_value = " ".join( - value[(idx_start + 1) : idx_end] - ) # add 1 so the subtag value string excludes the subtagname - tempdict[subtag] = subtag_type.read(subtag, subtag_value) - del value[idx_start:idx_end] + idx_start = value.index(subtag) + token_len = subtag_type.get_token_len() + idx_end = idx_start + token_len + subtag_value = " ".join( + value[(idx_start + 1) : idx_end] + ) # add 1 so the subtag value string excludes the subtagname + tempdict[subtag] = subtag_type.read(subtag, subtag_value) + del value[idx_start:idx_end] else: tempdict[subtag] = [] for i in range(subtag_count): @@ -525,15 +523,11 @@ def get_dict_representation(self, tag: str, value: list) -> dict: return value # no conversion needed string_value = [self._make_dict(tag, entry) for entry in value] return [self.read(tag, entry) for entry in string_value] - else: - if isinstance(value, dict): - return value # no conversion needed - string_value = self._make_dict(tag, value) - return self.read(tag, string_value) - - + if isinstance(value, dict): + return value # no conversion needed + string_value = self._make_dict(tag, value) + return self.read(tag, string_value) - @dataclass(kw_only=True) class StructureDeferredTagContainer(TagContainer): @@ -637,12 +631,11 @@ def write(self, tag: str, value) -> str: format_index, _ = self._determine_format_option(tag, value) # print(f'using index of {format_index}') return self.format_options[format_index]._write(tag, value) - + @dataclass class BoolTagContainer(TagContainer): - - def read(self, tag:str, value: str) -> dict: + def read(self, tag: str, value: str) -> dict: value = value.split() tempdict = {} for subtag, subtag_type in self.subtags.items(): @@ -664,17 +657,17 @@ def read(self, tag:str, value: str) -> dict: ) return subdict + @dataclass class DumpTagContainer(TagContainer): - def read(self, tag: str, value: str) -> dict: value = value.split() - tempdict = {} + tempdict = {} # Each subtag is a freq, which will be a BoolTagContainer for subtag, subtag_type in self.subtags.items(): if subtag in value: idx_start = value.index(subtag) - subtag_value = " ".join(value[(idx_start + 1):]) + subtag_value = " ".join(value[(idx_start + 1) :]) tempdict[subtag] = subtag_type.read(subtag, subtag_value) del value[idx_start:] # reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read @@ -688,4 +681,4 @@ def read(self, tag: str, value: str) -> dict: raise ValueError( f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" ) - return subdict \ No newline at end of file + return subdict diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index d4bc0b3781..af052d8df1 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -5,8 +5,12 @@ from dataclasses import dataclass, field from pathlib import Path from typing import TYPE_CHECKING, Callable -from atomate2.jdftx.schemas.task import TaskDoc + from jobflow import Maker, Response, job + +if TYPE_CHECKING: + from atomate2.jdftx.sets.base import JdftxInputGenerator +from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from pymatgen.electronic_structure.bandstructure import ( BandStructure, @@ -15,10 +19,7 @@ from atomate2.jdftx.files import write_jdftx_input_set from atomate2.jdftx.run import run_jdftx, should_stop_children - -#if TYPE_CHECKING: -from pymatgen.core import Structure - +from atomate2.jdftx.schemas.task import TaskDoc _DATA_OBJECTS = [ # TODO update relevant list for JDFTx BandStructure, @@ -36,7 +37,7 @@ ] # Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files -_OUTPUT_FILES = [ # TODO finish this list +_OUTPUT_FILES = [ # TODO finish this list "output.out", "Ecomponents", "wfns", @@ -46,6 +47,7 @@ "ionpos", ] + def jdftx_job(method: Callable) -> job: """ Decorate the ``make`` method of JDFTx job makers. @@ -93,9 +95,7 @@ class BaseJdftxMaker(Maker): task_document_kwargs: dict = field(default_factory=dict) @jdftx_job - def make( - self, structure: Structure - ) -> Response: + def make(self, structure: Structure) -> Response: """Run a JDFTx calculation. Parameters @@ -117,8 +117,6 @@ def make( run_jdftx(**self.run_jdftx_kwargs) current_dir = Path.cwd() - files = [str(f) for f in current_dir.glob('*') if f.is_file()] - task_doc = get_jdftx_task_document(current_dir, **self.task_document_kwargs) stop_children = should_stop_children(task_doc) @@ -133,4 +131,3 @@ def make( def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: """Get JDFTx Task Document using atomate2 settings.""" return TaskDoc.from_directory(path, **kwargs) - diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index db761b1f61..d6b109a7e3 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -4,15 +4,21 @@ import logging from dataclasses import dataclass, field +from typing import TYPE_CHECKING from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.sets.base import JdftxInputGenerator from atomate2.jdftx.sets.core import BEASTSetGenerator +if TYPE_CHECKING: + from atomate2.jdftx.sets.base import JdftxInputGenerator + + logger = logging.getLogger(__name__) @dataclass -class BEASTRelaxMaker(BaseJdftxMaker): +class RelaxMaker(BaseJdftxMaker): + """Maker to create JDFTx ionic optimization job""" + name: str = "relax" input_set_generator: JdftxInputGenerator = field(default_factory=BEASTSetGenerator) diff --git a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out index 97a73ec044..85c47d96cc 100644 --- a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out +++ b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out @@ -97,13 +97,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 10.000000000000000 0.000000000000000 0.000000000000000 \ 0.000000000000000 10.000000000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 10.000000000000000 + 0.000000000000000 0.000000000000000 10.000000000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -145,7 +145,7 @@ Found 4 space-group symmetries with basis Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 10 0 0 ] [ 0 10 0 ] [ 0 0 10 ] @@ -158,7 +158,7 @@ Minimum fftbox size, Smin = [ 48 48 48 ] Chosen fftbox size, S = [ 48 48 48 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 10 0 0 ] [ 0 10 0 ] [ 0 0 10 ] @@ -217,7 +217,7 @@ Initialized 2 species with 3 total atoms. Folded 1 k-points by 1x1x1 to 1 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 8.000000 nBands: 4 nStates: 1 diff --git a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py index 678a87c29b..7e2f449847 100644 --- a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py +++ b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py @@ -1,9 +1,10 @@ #!/usr/bin/env python # Optional for debugging, use via "pip install stackprinter" first: -import stackprinter import os +import stackprinter + stackprinter.set_excepthook(style="darkbg2") # if running from directory containing jobs.py for testing, can also use "from jobs import JDFTxJob" diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 1903f15389..274ad3bdda 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -4,9 +4,11 @@ from typing import Any -from jobflow.utils import ValueEnum from custodian.jdftx.jobs import JDFTxJob -from atomate2.jdftx.schemas.task import TaskDoc, JDFTxStatus +from jobflow.utils import ValueEnum + +from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc + class JobType(ValueEnum): """ @@ -27,10 +29,12 @@ def run_jdftx( if job_type == JobType.NORMAL: job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs) - + job.run() -#need to call job = run_jdftx() to run calc + +# need to call job = run_jdftx() to run calc + def should_stop_children( task_document: TaskDoc, @@ -41,5 +45,4 @@ def should_stop_children( """ if task_document.state == JDFTxStatus.SUCCESS: return False - else: - return True \ No newline at end of file + return True diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 28028734a1..f35a58a37d 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -9,26 +9,18 @@ from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType from emmet.core.qchem.calc_types.calc_types import BASIS_SETS, FUNCTIONALS -from pydantic import BaseModel, Field -from pymatgen.core.structure import Structure - -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from emmet.core.utils import ValueEnum # from emmet.core.qchem.calc_types.em_utils import ( # level_of_theory, # task_type, # calc_type, # ) -from pydantic import BaseModel, ConfigDict, Field, field_validator -from pymatgen.core.structure import Molecule, Structure -from pymatgen.io.qchem.inputs import QCInput -from pymatgen.io.qchem.outputs import QCOutput +from pydantic import BaseModel, Field +from pymatgen.core.structure import Structure -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from emmet.core.utils import ValueEnum - functional_synonyms = { "b97mv": "b97m-v", @@ -60,6 +52,7 @@ class JDFTxStatus(ValueEnum): SUCCESS = "successful" FAILED = "unsuccessful" + class CalculationInput(BaseModel): """ Document defining JDFTx calculation inputs. diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index d07b7daf8e..f1ec225866 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -7,15 +7,18 @@ from typing import Any, Dict, List, Optional, Type, TypeVar, Union from custodian.qchem.jobs import QCJob -from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType -from atomate2.jdftx.schemas.calculation import Calculation, CalculationInput, CalculationOutput +from emmet.core.qchem.calc_types import CalcType, TaskType from emmet.core.structure import StructureMetadata -from emmet.core.utils import ValueEnum from monty.serialization import loadfn from pydantic import BaseModel, Field from pymatgen.core import Structure -from atomate2.jdftx.schemas.calculation import JDFTxStatus +from atomate2.jdftx.schemas.calculation import ( + Calculation, + CalculationInput, + CalculationOutput, + JDFTxStatus, +) from atomate2.utils.datetime import datetime_str __author__ = "Cooper Tezak " @@ -224,8 +227,8 @@ def from_directory( calc_doc = Calculation.from_files( dir_name=dir_name, jdftxinput_file="inputs.in", - jdftxoutput_file="output.out" - ) + jdftxoutput_file="output.out", + ) # task_files = _find_qchem_files(dir_name) # if len(task_files) == 0: diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 34a018e680..1d44689631 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -40,7 +40,7 @@ def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> N def write_input( self, directory: str | Path, - infile: PathLike = "inputs.in", #TODO I don't think this should be optional + infile: PathLike = "inputs.in", # TODO I don't think this should be optional make_dir: bool = True, overwrite: bool = True, ) -> None: @@ -126,31 +126,28 @@ def get_input_set( return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) + def condense_jdftxinputs( - jdftxinput:JDFTXInfile, - jdftxstructure:JDFTXStructure - ) -> JDFTXInfile: + jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure +) -> JDFTXInfile: """ Function to combine a JDFTXInputs class with calculation settings and a JDFTxStructure that defines the structure into one JDFTXInputs instance. Parameters - ---------- + ---------- jdftxinput: JDFTXInfile A JDFTXInfile object with calculation settings. jdftxstructure: JDFTXStructure A JDFTXStructure object that defines the structure. - - Returns - ------- + + Returns + ------- JDFTXInfile A JDFTXInfile that includes the calculation parameters and input structure. """ - condensed_inputs = ( - jdftxinput + - JDFTXInfile.from_str(jdftxstructure.get_str()) - ) - return condensed_inputs \ No newline at end of file + condensed_inputs = jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) + return condensed_inputs diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb index 9974221b52..094c9afc8e 100644 --- a/tests/jdftx/io/deleteme.ipynb +++ b/tests/jdftx/io/deleteme.ipynb @@ -4,150 +4,29 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\n", - "A module that was compiled using NumPy 1.x cannot be run in\n", - "NumPy 2.1.0 as it may crash. To support both 1.x and 2.x\n", - "versions of NumPy, modules must be compiled with NumPy 2.0.\n", - "Some module may need to rebuild instead e.g. with 'pybind11>=2.12'.\n", - "\n", - "If you are a user of the module, the easiest solution will be to\n", - "downgrade to 'numpy<2' or try to upgrade the affected module.\n", - "We expect that some modules will need time to support NumPy 2.\n", - "\n", - "Traceback (most recent call last): File \"\", line 198, in _run_module_as_main\n", - " File \"\", line 88, in _run_code\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", - " app.launch_new_instance()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", - " app.start()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", - " self.io_loop.start()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", - " self.asyncio_loop.run_forever()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", - " self._run_once()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", - " handle._run()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", - " self._context.run(self._callback, *self._args)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", - " await self.process_one()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", - " await dispatch(*args)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", - " await result\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", - " await super().execute_request(stream, ident, parent)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", - " reply_content = await reply_content\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", - " res = shell.run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", - " return super().run_cell(*args, **kwargs)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", - " result = self._run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", - " result = runner(coro)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", - " coro.send(None)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", - " has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", - " if await self.run_code(code, result, async_=asy):\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", - " exec(code_obj, self.user_global_ns, self.user_ns)\n", - " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_80319/2655105922.py\", line 2, in \n", - " from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile\n", - " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", - " SETTINGS = Atomate2Settings()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", - " super().__init__(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", - " self.__pydantic_validator__.validate_python(data, self_instance=self)\n", - " File \"/Users/richb/vs/atomate2/src/atomate2/settings.py\", line 256, in load_default_settings\n", - " from monty.serialization import loadfn\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", - " from monty.json import MontyDecoder, MontyEncoder\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", - " import torch\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", - " from .functional import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", - " import torch.nn.functional as F\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", - " from .modules import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", - " from .transformer import TransformerEncoder, TransformerDecoder, \\\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", - " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n", - "/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", - " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n" - ] - } - ], + "outputs": [], "source": [ "import os\n", "from pathlib import Path\n", "\n", - "from pymatgen.core.units import Ha_to_eV\n", - "\n", "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", "from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile" ] }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": {}, "outputs": [], - "source": [ - "\n", - "\n" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "here\n", - "here\n" - ] - } - ], "source": [ "jif = JDFTXInfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.in\")" ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "ename": "ValueError", - "evalue": "The format for fluid-solvent for:\n{'name': 'H2O', 'concentration': 55.338, 'functional': 'ScalarEOS', 'epsBulk': 78.4, 'epsInf': 1.77, 'pMol': 0.92466, 'poleEl': [{'omega0': 15.0, 'gamma0': 7.0, 'A0': 1.0}], 'Pvap': 1.06736e-10, 'Res': 1.42, 'Rvdw': 2.61727, 'sigmaBulk': 4.62e-05, 'tauNuc': 343133.0}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[8], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mjif\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mget_text_list\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n", - "File \u001b[0;32m~/vs/atomate2/src/atomate2/jdftx/io/JDFTXInfile.py:130\u001b[0m, in \u001b[0;36mJDFTXInfile.get_text_list\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 124\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m tag_object\u001b[38;5;241m.\u001b[39mcan_repeat \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(self_as_dict[tag], \u001b[38;5;28mlist\u001b[39m):\n\u001b[1;32m 125\u001b[0m \u001b[38;5;66;03m# if a tag_object.can_repeat, it is assumed that self[tag] is a list\u001b[39;00m\n\u001b[1;32m 126\u001b[0m \u001b[38;5;66;03m# the 2nd condition ensures this\u001b[39;00m\n\u001b[1;32m 127\u001b[0m \u001b[38;5;66;03m# if it is not a list, then the tag will still be printed by the else\u001b[39;00m\n\u001b[1;32m 128\u001b[0m \u001b[38;5;66;03m# this could be relevant if someone manually sets the tag the can repeat's value to a non-list\u001b[39;00m\n\u001b[1;32m 129\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m entry \u001b[38;5;129;01min\u001b[39;00m self_as_dict[tag]:\n\u001b[0;32m--> 130\u001b[0m text\u001b[38;5;241m.\u001b[39mappend(\u001b[43mtag_object\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mwrite\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtag\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mentry\u001b[49m\u001b[43m)\u001b[49m)\n\u001b[1;32m 131\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 132\u001b[0m text\u001b[38;5;241m.\u001b[39mappend(tag_object\u001b[38;5;241m.\u001b[39mwrite(tag, self_as_dict[tag]))\n", - "File \u001b[0;32m~/vs/atomate2/src/atomate2/jdftx/io/generic_tags.py:642\u001b[0m, in \u001b[0;36mMultiformatTag.write\u001b[0;34m(self, tag, value)\u001b[0m\n\u001b[1;32m 641\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mwrite\u001b[39m(\u001b[38;5;28mself\u001b[39m, tag: \u001b[38;5;28mstr\u001b[39m, value) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m \u001b[38;5;28mstr\u001b[39m:\n\u001b[0;32m--> 642\u001b[0m format_index, _ \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_determine_format_option\u001b[49m\u001b[43m(\u001b[49m\u001b[43mtag\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mvalue\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 643\u001b[0m \u001b[38;5;66;03m# print(f'using index of {format_index}')\u001b[39;00m\n\u001b[1;32m 644\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mformat_options[format_index]\u001b[38;5;241m.\u001b[39m_write(tag, value)\n", - "File \u001b[0;32m~/vs/atomate2/src/atomate2/jdftx/io/generic_tags.py:637\u001b[0m, in \u001b[0;36mMultiformatTag._determine_format_option\u001b[0;34m(self, tag, value, try_auto_type_fix)\u001b[0m\n\u001b[1;32m 635\u001b[0m \u001b[38;5;28;01mpass\u001b[39;00m\n\u001b[1;32m 636\u001b[0m \u001b[38;5;66;03m# print(f'{tag} option {i} is not it')\u001b[39;00m\n\u001b[0;32m--> 637\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 638\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mThe format for \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mtag\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m for:\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;132;01m{\u001b[39;00mvalue\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;124mcould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 639\u001b[0m )\n", - "\u001b[0;31mValueError\u001b[0m: The format for fluid-solvent for:\n{'name': 'H2O', 'concentration': 55.338, 'functional': 'ScalarEOS', 'epsBulk': 78.4, 'epsInf': 1.77, 'pMol': 0.92466, 'poleEl': [{'omega0': 15.0, 'gamma0': 7.0, 'A0': 1.0}], 'Pvap': 1.06736e-10, 'Res': 1.42, 'Rvdw': 2.61727, 'sigmaBulk': 4.62e-05, 'tauNuc': 343133.0}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!" - ] - } - ], + "outputs": [], "source": [ "jif.get_text_list()" ] diff --git a/tests/jdftx/io/example_files/example_sp.in b/tests/jdftx/io/example_files/example_sp.in index 959260ef8a..f22be03944 100644 --- a/tests/jdftx/io/example_files/example_sp.in +++ b/tests/jdftx/io/example_files/example_sp.in @@ -151,14 +151,14 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 +kpoint-folding 6 6 1 kpoint-reduce-inversion no latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 10.457499819964989 5.228749909982495 0.000000000000000 \ 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 + 0.000000000000001 0.000000000000001 44.023042120134328 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -183,4 +183,3 @@ subspace-rotation-factor 1 yes symmetries automatic symmetry-threshold 0.0001 wavefunction lcao - diff --git a/tests/jdftx/io/example_files/problem1.out b/tests/jdftx/io/example_files/problem1.out index 6a434e3713..f0335706e7 100644 --- a/tests/jdftx/io/example_files/problem1.out +++ b/tests/jdftx/io/example_files/problem1.out @@ -19,17 +19,17 @@ core-overlap-check none coulomb-interaction Periodic davidson-band-ratio 1.1 dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump +dump dump-name jdftx.$VAR elec-cutoff 20 100 elec-eigen-algo Davidson @@ -110,13 +110,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 0.000000000000000 5.158952320228000 5.158952320228000 \ 5.158952320228000 0.000000000000000 5.158952320228000 \ - 5.158952320228000 5.158952320228000 0.000000000000000 + 5.158952320228000 5.158952320228000 0.000000000000000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -154,7 +154,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 0 5.15895 5.15895 ] [ 5.15895 0 5.15895 ] [ 5.15895 5.15895 0 ] @@ -167,7 +167,7 @@ Minimum fftbox size, Smin = [ 36 36 36 ] Chosen fftbox size, S = [ 36 36 36 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 0 5.15895 5.15895 ] [ 5.15895 0 5.15895 ] [ 5.15895 5.15895 0 ] @@ -212,7 +212,7 @@ Initialized 1 species with 2 total atoms. Folded 1 k-points by 1x1x1 to 1 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 8.000000 nBands: 8 nStates: 2 @@ -445,7 +445,7 @@ Dumping 'jdftx.tau_dn' ... done Dumping 'jdftx.d_tot' ... done Dumping 'jdftx.eigenvals' ... done Dumping 'jdftx.bandProjections' ... done -Dumping 'jdftx.eigStats' ... +Dumping 'jdftx.eigStats' ... eMin: -0.185024 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) HOMO: +0.255923 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) mu : +0.300000 diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index d492eb26ab..7b5c90cb0a 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -1,7 +1,5 @@ from pathlib import Path -import pytest -from pymatgen.util.typing import PathLike from pytest import approx from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile @@ -39,6 +37,7 @@ # assert is_identical_jif(jifs[i], jifs[j]) # return None + def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): for key in jif1: if key not in jif2: @@ -63,6 +62,5 @@ def is_identical_jif_val(v1, v2): return False return True + # test_JDFTXInfile_self_consistency(ex_infile1_fname) - - diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_JDFTXInfile_tags.py index ebd40e9337..b2efa357a5 100644 --- a/tests/jdftx/io/test_JDFTXInfile_tags.py +++ b/tests/jdftx/io/test_JDFTXInfile_tags.py @@ -1,17 +1,9 @@ -from atomate2.jdftx.io.JEiter import JEiter -from pytest import approx # import pytest -from pymatgen.util.typing import PathLike -from pymatgen.core.units import Ha_to_eV from atomate2.jdftx.io.JDFTXInfile_master_format import * -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile -from pathlib import Path -import os -#infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" -#jif = JDFTXInfile.from_file(infile) -#jiflist = jif.get_text_list() +# infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" +# jif = JDFTXInfile.from_file(infile) +# jiflist = jif.get_text_list() # tag_ex = "fluid-anion" # get_tag_object(tag_ex) - diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index c2f6a3320e..f6efcfb41b 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -43,7 +43,7 @@ "Eewald": -16901.4696647211094387 * Ha_to_eV, "nSlices": 1, "t_s": 165.87, - "iter_type": None + "iter_type": None, } example_latmin_known = { @@ -114,16 +114,16 @@ "iter_type": "IonicMinimize", } -@pytest.mark.parametrize("filename,known", - [(ex_files_dir / Path("example_sp.out"), example_sp_known), - (ex_files_dir / Path("example_latmin.out"), example_latmin_known), - (ex_files_dir / Path("example_ionmin.out"), example_ionmin_known), - ] - ) -def test_JDFTXOutfile_fromfile( - filename: PathLike, - known: dict - ): + +@pytest.mark.parametrize( + "filename,known", + [ + (ex_files_dir / Path("example_sp.out"), example_sp_known), + (ex_files_dir / Path("example_latmin.out"), example_latmin_known), + (ex_files_dir / Path("example_ionmin.out"), example_ionmin_known), + ], +) +def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) assert jout.Nspin == known["Nspin"] diff --git a/src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py b/tests/jdftx/jobs/Unittest_BaseJdftxMaker.py similarity index 100% rename from src/atomate2/jdftx/jobs/Unittest_BaseJdftxMaker.py rename to tests/jdftx/jobs/Unittest_BaseJdftxMaker.py diff --git a/src/atomate2/jdftx/sets/set_load_testing.py b/tests/jdftx/sets/set_load_testing.py similarity index 100% rename from src/atomate2/jdftx/sets/set_load_testing.py rename to tests/jdftx/sets/set_load_testing.py From 03e93c2c0b8aafaf822eb2f9c63440de27b0301a Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Wed, 11 Sep 2024 15:09:06 -0600 Subject: [PATCH 110/203] more pre-commit --- src/atomate2/jdftx/sets/base.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 1d44689631..ae73c05e7a 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -10,7 +10,6 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet -from pymatgen.util.typing import PathLike from atomate2.jdftx.io.JDFTXInfile import ( # TODO update this to the pymatgen module JDFTXInfile, @@ -19,6 +18,7 @@ if TYPE_CHECKING: from pymatgen.core import Structure + from pymatgen.util.typing import PathLike _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") @@ -130,6 +130,7 @@ def get_input_set( def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure ) -> JDFTXInfile: + """ Function to combine a JDFTXInputs class with calculation settings and a JDFTxStructure that defines the structure @@ -149,5 +150,6 @@ def condense_jdftxinputs( A JDFTXInfile that includes the calculation parameters and input structure. """ + condensed_inputs = jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) return condensed_inputs From 171f9efd8a4fdfbeeba829753a626e7119bb8d48 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 15:43:51 -0600 Subject: [PATCH 111/203] Pushing small restructure of Outfile paser --- src/atomate2/jdftx/io/JDFTXOutfile.py | 140 +++++++++++++++++++++++++- tests/jdftx/io/test_JDFTXOutfile.py | 2 +- 2 files changed, 138 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 6100243be9..aa50d34712 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -2,11 +2,26 @@ import os from dataclasses import dataclass from functools import wraps + +from pydash import get from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice from dataclasses import dataclass from typing import List, Optional from monty.io import zopen from pathlib import Path +import os +from functools import wraps +import math +from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice +import numpy as np +from dataclasses import dataclass, field +import scipy.constants as const +from atomate2.jdftx.io.data import atom_valence_electrons +from atomate2.jdftx.io.JOutStructures import JOutStructures +from pymatgen.core import Structure +from pymatgen.core.trajectory import Trajectory +from typing import List, Optional +from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang class ClassPrintFormatter(): @@ -98,18 +113,102 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: @dataclass -class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): +class JDFTXOutfile(JDFTXOutfileSlice): ''' A class to read and process a JDFTx out file ''' + slices: List[JDFTXOutfileSlice] = field(default_factory=list) + ##### + prefix: str = None + + jstrucs: JOutStructures = None + jsettings_fluid: JMinSettingsFluid = None + jsettings_electronic: JMinSettingsElectronic = None + jsettings_lattice: JMinSettingsLattice = None + jsettings_ionic: JMinSettingsIonic = None + + xc_func: str = None + + lattice_initial: list[list[float]] = None + lattice_final: list[list[float]] = None + lattice: list[list[float]] = None + a: float = None + b: float = None + c: float = None + + fftgrid: list[int] = None + geom_opt: bool = None + geom_opt_type: str = None + + # grouping fields related to electronic parameters. + # Used by the get_electronic_output() method + _electronic_output = [ + "EFermi", "Egap", "Emin", "Emax", "HOMO", + "LUMO", "HOMO_filling", "LUMO_filling", "is_metal" + ] + EFermi: float = None + Egap: float = None + Emin: float = None + Emax: float = None + HOMO: float = None + LUMO: float = None + HOMO_filling: float = None + LUMO_filling: float = None + is_metal: bool = None + etype: str = None + + broadening_type: str = None + broadening: float = None + kgrid: list = None + truncation_type: str = None + truncation_radius: float = None + pwcut: float = None + rhocut: float = None + + pp_type: str = None + total_electrons: float = None + semicore_electrons: int = None + valence_electrons: float = None + total_electrons_uncharged: int = None + semicore_electrons_uncharged: int = None + valence_electrons_uncharged: int = None + Nbands: int = None + + atom_elements: list = None + atom_elements_int: list = None + atom_types: list = None + spintype: str = None + Nspin: int = None + Nat: int = None + atom_coords_initial: list[list[float]] = None + atom_coords_final: list[list[float]] = None + atom_coords: list[list[float]] = None + + has_solvation: bool = False + fluid: str = None + @classmethod def from_file(cls, file_path: str): texts = read_outfile_slices(file_path) - instance = cls() + slices = [] + # instance = cls() for text in texts: - instance.append(JDFTXOutfileSlice.from_out_slice(text)) + slices.append(JDFTXOutfileSlice.from_out_slice(text)) + instance = cls.from_out_slice(texts[-1]) + instance.slices = slices return instance + ''' + A class to read and process a JDFTx out file + ''' + + # @classmethod + # def from_file(cls, file_path: str): + # texts = read_outfile_slices(file_path) + # instance = cls() + # for text in texts: + # instance.append(JDFTXOutfileSlice.from_out_slice(text)) + # return instance def __getattr__(self, name): if len(self): @@ -130,3 +229,38 @@ def __setattr__(self, name, value): setattr(self[-1], name, value) else: raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + + +# @dataclass +# class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): +# ''' +# A class to read and process a JDFTx out file +# ''' + +# @classmethod +# def from_file(cls, file_path: str): +# texts = read_outfile_slices(file_path) +# instance = cls() +# for text in texts: +# instance.append(JDFTXOutfileSlice.from_out_slice(text)) +# return instance + +# def __getattr__(self, name): +# if len(self): +# return getattr(self[-1], name) +# else: +# try: +# return super().__getattr__(name) +# except AttributeError: +# if self: +# return getattr(self[-1], name) +# raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + +# def __setattr__(self, name, value): +# # Do we want this? I don't imagine this class object should be modified +# if name in self.__annotations__: +# super().__setattr__(name, value) +# elif self: +# setattr(self[-1], name, value) +# else: +# raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index 496e004cba..55c44feec7 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -166,7 +166,7 @@ def test_JDFTXOutfile_fromfile( assert jout.Ecomponents["EH"] == approx(known["EH"]) assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) # - assert len(jout) == known["nSlices"] + assert len(jout.slices) == known["nSlices"] assert jout.t_s == approx(known["t_s"]) assert jout.jstrucs.iter_type == known["iter_type"] From cc556766d3671997399d59f0c1d45b1232ad1d7e Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 16:05:25 -0600 Subject: [PATCH 112/203] Removed stray quotation mark --- src/atomate2/jdftx/io/JDFTXOutfile.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index 13f3919ce2..c75119525a 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -119,7 +119,7 @@ def read_outfile_slices(file_name: str) -> list[list[str]]: @dataclass class JDFTXOutfile(JDFTXOutfileSlice): - ''' + """ A class to read and process a JDFTx out file """ From ae5cab71f3242d606a86db7e7d4f573b98139ae4 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 17:13:48 -0600 Subject: [PATCH 113/203] Restructuring JOutStructures to no longer inherit JOutStructure (should inherit Trajectory, but that would require a ton of work so that the metadata of a JOutStructure is not cleared on initialization so it just inherits list for now) --- src/atomate2/jdftx/io/JDFTXOutfile.py | 36 +- src/atomate2/jdftx/io/JDFTXOutfileSlice.py | 2 + src/atomate2/jdftx/io/JOutStructure.py | 457 +++++++++++---------- src/atomate2/jdftx/io/JOutStructures.py | 367 +++++++++++------ tests/jdftx/io/deleteme2.ipynb | 266 ++++++++++++ 5 files changed, 779 insertions(+), 349 deletions(-) create mode 100644 tests/jdftx/io/deleteme2.ipynb diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index c75119525a..c0e53a3a7d 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -215,24 +215,24 @@ def from_file(cls, file_path: str): # instance.append(JDFTXOutfileSlice.from_out_slice(text)) # return instance - def __getattr__(self, name): - if len(self): - return getattr(self[-1], name) - try: - return super().__getattr__(name) - except AttributeError: - if self: - return getattr(self[-1], name) - raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") - - def __setattr__(self, name, value): - # Do we want this? I don't imagine this class object should be modified - if name in self.__annotations__: - super().__setattr__(name, value) - elif self: - setattr(self[-1], name, value) - else: - raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + # def __getattr__(self, name): + # if len(self): + # return getattr(self[-1], name) + # try: + # return super().__getattr__(name) + # except AttributeError: + # if self: + # return getattr(self[-1], name) + # raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") + + # def __setattr__(self, name, value): + # # Do we want this? I don't imagine this class object should be modified + # if name in self.__annotations__: + # super().__setattr__(name, value) + # elif self: + # setattr(self[-1], name, value) + # else: + # raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") # @dataclass diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py index 256314418b..b7485f208b 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/JDFTXOutfileSlice.py @@ -14,6 +14,8 @@ JMinSettingsLattice, ) from atomate2.jdftx.io.JOutStructures import JOutStructures +from typing import Optional +from dataclasses import dataclass class ClassPrintFormatter: diff --git a/src/atomate2/jdftx/io/JOutStructure.py b/src/atomate2/jdftx/io/JOutStructure.py index f6ee1d7f2e..e709b9b317 100644 --- a/src/atomate2/jdftx/io/JOutStructure.py +++ b/src/atomate2/jdftx/io/JOutStructure.py @@ -7,6 +7,211 @@ from atomate2.jdftx.io.JEiters import JEiters +def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: + """ + Reads a float from an elec minimization line assuming value appears as + "... lkey value ..." + + Parameters + ---------- + linetext: str + A line of text from a JDFTx out file + lkey: str + A string that appears before the float value in linetext + """ + colon_var = None + if lkey in linetext: + colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) + return colon_var + + +def correct_iter_type(iter_type: str | None) -> str | None: + """ + Corrects the iter_type string to match the JDFTx convention + + Parameters + ---------- + iter_type: + The type of optimization step + + Returns + ------- + iter_type: str | None + The corrected type of optimization step + """ + print(iter_type) + if iter_type is not None: + if "lattice" in iter_type.lower(): + iter_type = "LatticeMinimize" + elif "ionic" in iter_type.lower(): + iter_type = "IonicMinimize" + else: + iter_type = None + return iter_type + + +def is_strain_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = "# Strain tensor in" in line_text + return is_line + + +def is_lattice_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = "# Lattice vectors:" in line_text + return is_line + + +def is_forces_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = "# Forces in" in line_text + return is_line + + +def is_stress_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = "# Stress tensor in" in line_text + return is_line + + +def is_posns_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file containing the positions of atoms + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = "# Ionic positions" in line_text + return is_line + + +def is_ecomp_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = "# Energy components" in line_text + return is_line + + +def is_lowdin_start_line(line_text: str) -> bool: + """ + Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a Lowdin population analysis in a JDFTx out file + """ + is_line = "#--- Lowdin population analysis ---" in line_text + return is_line + + +def is_charges_line(line_text: str) -> bool: + """ + Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population + """ + is_line = "oxidation-state" in line_text + return is_line + +def is_moments_line(line_text: str) -> bool: + """ + Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population + """ + is_line = "magnetic-moments" in line_text + return is_line + + + @dataclass class JOutStructure(Structure): """ @@ -81,7 +286,7 @@ def from_text_slice( # instance = super.__init__(lattice=np.eye(3), species=[], coords=[], site_properties={}) instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) if iter_type not in ["IonicMinimize", "LatticeMinimize"]: - iter_type = instance.correct_iter_type(iter_type) + iter_type = correct_iter_type(iter_type) instance.eiter_type = eiter_type instance.iter_type = iter_type instance.emin_flag = emin_flag @@ -124,28 +329,7 @@ def from_text_slice( return instance - def correct_iter_type(self, iter_type: str | None) -> str | None: - """ - Corrects the iter_type string to match the JDFTx convention - Parameters - ---------- - iter_type: - The type of optimization step - - Returns - ------- - iter_type: str | None - The corrected type of optimization step - """ - if iter_type is not None: - if "lattice" in iter_type.lower(): - iter_type = "LatticeMinimize" - elif "ionic" in iter_type.lower(): - iter_type = "IonicMinimize" - else: - iter_type = None - return iter_type def init_line_collections(self) -> dict: # TODO: Move line_collections to be used as a class variable @@ -165,6 +349,7 @@ def init_line_collections(self) -> dict: "collected": False, } return line_collections + def is_emin_start_line(self, line_text: str) -> bool: """ @@ -182,6 +367,25 @@ def is_emin_start_line(self, line_text: str) -> bool: """ is_line = self.emin_flag in line_text return is_line + + + def is_opt_start_line(self, line_text: str) -> bool: + """ + Returns True if the line_text is the start of a log message for a JDFTx optimization step + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx optimization step + """ + is_line = f"{self.iter_type}:" in line_text and "Iter:" in line_text + return is_line + def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: """ @@ -238,22 +442,6 @@ def parse_emin_lines(self, emin_lines: list[str]) -> None: emin_lines, iter_type=self.eiter_type, etype=self.etype ) - def is_lattice_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = "# Lattice vectors:" in line_text - return is_line def parse_lattice_lines(self, lattice_lines: list[str]) -> None: """ @@ -270,22 +458,7 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: R = R.T * bohr_to_ang self.lattice = Lattice(R) - def is_strain_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = "# Strain tensor in" in line_text - return is_line + def parse_strain_lines(self, strain_lines: list[str]) -> None: """ @@ -302,22 +475,6 @@ def parse_strain_lines(self, strain_lines: list[str]) -> None: ST = ST.T * 1 # Conversion factor? self.strain = ST - def is_stress_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = "# Stress tensor in" in line_text - return is_line def parse_stress_lines(self, stress_lines: list[str]) -> None: """ @@ -334,22 +491,6 @@ def parse_stress_lines(self, stress_lines: list[str]) -> None: ST = ST.T * 1 # Conversion factor? self.stress = ST - def is_posns_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file containing the positions of atoms - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = "# Ionic positions" in line_text - return is_line def parse_posns_lines(self, posns_lines: list[str]) -> None: """ @@ -378,22 +519,7 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: for i in range(nAtoms): self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) - def is_forces_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = "# Forces in" in line_text - return is_line def parse_forces_lines(self, forces_lines: list[str]) -> None: """ @@ -423,22 +549,6 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: forces *= Ha_to_eV self.forces = forces - def is_ecomp_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = "# Energy components" in line_text - return is_line def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: """ @@ -460,22 +570,7 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: if key in ["F", "G"]: self.etype = key - def is_lowdin_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a Lowdin population analysis in a JDFTx out file - """ - is_line = "#--- Lowdin population analysis ---" in line_text - return is_line + def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: """ @@ -489,9 +584,9 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: charges_dict = {} moments_dict = {} for line in lowdin_lines: - if self.is_charges_line(line): + if is_charges_line(line): charges_dict = self.parse_lowdin_line(line, charges_dict) - elif self.is_moments_line(line): + elif is_moments_line(line): moments_dict = self.parse_lowdin_line(line, moments_dict) names = [s.name for s in self.species] charges = None @@ -511,39 +606,9 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: self.charges = charges self.magnetic_moments = moments - def is_charges_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population - """ - is_line = "oxidation-state" in line_text - return is_line - - def is_moments_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population - """ - is_line = "magnetic-moments" in line_text - return is_line + def parse_lowdin_line( self, lowdin_line: str, lowdin_dict: dict[str, float] @@ -569,22 +634,7 @@ def parse_lowdin_line( lowdin_dict[name] = vals return lowdin_dict - def is_opt_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step - """ - is_line = f"{self.iter_type}:" in line_text and "Iter:" in line_text - return is_line + def is_opt_conv_line(self, line_text: str) -> bool: """ @@ -614,17 +664,17 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: if len(opt_lines): for line in opt_lines: if self.is_opt_start_line(line): - iter = int(self._get_colon_var_t1(line, "Iter:")) + iter = int(_get_colon_var_t1(line, "Iter:")) self.iter = iter - E = self._get_colon_var_t1(line, f"{self.etype}:") + E = _get_colon_var_t1(line, f"{self.etype}:") self.E = E * Ha_to_eV - grad_K = self._get_colon_var_t1(line, "|grad|_K: ") + grad_K = _get_colon_var_t1(line, "|grad|_K: ") self.grad_K = grad_K - alpha = self._get_colon_var_t1(line, "alpha: ") + alpha = _get_colon_var_t1(line, "alpha: ") self.alpha = alpha - linmin = self._get_colon_var_t1(line, "linmin: ") + linmin = _get_colon_var_t1(line, "linmin: ") self.linmin = linmin - t_s = self._get_colon_var_t1(line, "t[s]: ") + t_s = _get_colon_var_t1(line, "t[s]: ") self.t_s = t_s elif self.is_opt_conv_line(line): self.geom_converged = True @@ -653,21 +703,21 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: True if the line_text is the start of a section of the JDFTx out file """ if line_type == "lowdin": - return self.is_lowdin_start_line(line_text) + return is_lowdin_start_line(line_text) if line_type == "opt": return self.is_opt_start_line(line_text) if line_type == "ecomp": - return self.is_ecomp_start_line(line_text) + return is_ecomp_start_line(line_text) if line_type == "forces": - return self.is_forces_start_line(line_text) + return is_forces_start_line(line_text) if line_type == "posns": - return self.is_posns_start_line(line_text) + return is_posns_start_line(line_text) if line_type == "stress": - return self.is_stress_start_line(line_text) + return is_stress_start_line(line_text) if line_type == "strain": - return self.is_strain_start_line(line_text) + return is_strain_start_line(line_text) if line_type == "lattice": - return self.is_lattice_start_line(line_text) + return is_lattice_start_line(line_text) if line_type == "emin": return self.is_emin_start_line(line_text) raise ValueError(f"Unrecognized line type {line_type}") @@ -738,19 +788,4 @@ def _bracket_num_list_str_of_3x3_to_nparray( out[i, :] += self._bracket_num_list_str_of_3_to_nparray(lines[i + i_start]) return out - def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: - """ - Reads a float from an elec minimization line assuming value appears as - "... lkey value ..." - - Parameters - ---------- - linetext: str - A line of text from a JDFTx out file - lkey: str - A string that appears before the float value in linetext - """ - colon_var = None - if lkey in linetext: - colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) - return colon_var + diff --git a/src/atomate2/jdftx/io/JOutStructures.py b/src/atomate2/jdftx/io/JOutStructures.py index 1801400f47..df46212c8e 100644 --- a/src/atomate2/jdftx/io/JOutStructures.py +++ b/src/atomate2/jdftx/io/JOutStructures.py @@ -1,11 +1,68 @@ from dataclasses import dataclass from typing import Any -from atomate2.jdftx.io.JOutStructure import JOutStructure +from atomate2.jdftx.io.JOutStructure import JOutStructure, correct_iter_type, is_lowdin_start_line + + +def get_start_idx(out_slice: list[str], out_slice_start_flag: str = "-------- Electronic minimization -----------") -> int: + """ + Returns the index of the first line of the first structure in the out_slice + + Parameters + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) + + Returns + ------- + i: int + The index of the first line of the first structure in the out_slice + """ + for i, line in enumerate(out_slice): + if out_slice_start_flag in line: + return i + return i + + +def get_step_bounds(out_slice: list[str], out_slice_start_flag: str = "-------- Electronic minimization -----------") -> list[list[int, int]]: + """ + Returns a list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization) + + Parameters + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) + + Returns + ------- + bounds_list: list[list[int, int]] + A list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization) + """ + bounds_list = [] + bounds = None + end_started = False + for i, line in enumerate(out_slice): + if not end_started: + if out_slice_start_flag in line: + bounds = [i] + elif bounds is not None: + if is_lowdin_start_line(line): + end_started = True + elif not len(line.strip()): + bounds.append(i) + bounds_list.append(bounds) + bounds = None + end_started = False + return bounds_list + + + @dataclass -class JOutStructures(list[JOutStructure], JOutStructure): +class JOutStructures(list[JOutStructure]): """ A class for storing a series of JStructure objects """ @@ -17,10 +74,7 @@ class JOutStructures(list[JOutStructure], JOutStructure): elec_converged: bool = False elec_converged_reason: str = None _t_s: float = None - - def __init__(self, *args: Any, **kwargs: Any): - super().__init__(*args, **kwargs) - self._t_s = None + @classmethod def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): @@ -33,19 +87,17 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) """ - # super().__init__([]) - instance = cls() - if iter_type not in ["IonicMinimize", "LatticeMinimize"]: - iter_type = instance.correct_iter_type(iter_type) + instance = cls([]) + if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + iter_type = correct_iter_type(iter_type) instance.iter_type = iter_type - start_idx = instance.get_start_idx(out_slice) - instance.parse_out_slice(out_slice[start_idx:]) + start_idx = get_start_idx(out_slice) + instance.set_JOutStructure_list(out_slice[start_idx:]) if instance.iter_type is None and len(instance) > 1: raise Warning( "iter type interpreted as single-point calculation, but \ multiple structures found" ) - # instance._t_s = None return instance @property @@ -66,112 +118,9 @@ def t_s(self) -> float: else: self._t_s = self[-1].t_s return self._t_s + - def __getattr__(self, name): - try: - return super().__getattr__(name) - except AttributeError: - if self: - return getattr(self[-1], name) - raise AttributeError(f"'JStructures' object has no attribute '{name}'") - - # def __setattr__(self, name, value): - # # Do we want this? I don't imagine this class object should be modified - # if name in self.__annotations__: - # super().__setattr__(name, value) - # elif self: - # setattr(self[-1], name, value) - # else: - # raise AttributeError(f"'JStructures' object has no attribute '{name}'") - - # def correct_iter_type(self, iter_type: str) -> str: - # ''' - # Corrects the iter_type to a recognizable string if it is not recognized - # (None may correspond to a single-point calculation) - - # Parameters: - # ---------- - # iter_type: str - # The iter_type to be corrected - # ''' - # if "lattice" in iter_type.lower(): - # iter_type = "LatticeMinimize" - # elif "ionic" in iter_type.lower(): - # iter_type = "IonicMinimize" - # else: - # iter_type = None - # return iter_type - - def get_start_idx(self, out_slice: list[str]) -> int: - """ - Returns the index of the first line of the first structure in the out_slice - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - - Returns - ------- - i: int - The index of the first line of the first structure in the out_slice - """ - for i, line in enumerate(out_slice): - if self.out_slice_start_flag in line: - return i - return i - - # def is_lowdin_start_line(self, line_text: str) -> bool: - # ''' - # Check if a line in the out file is the start of a Lowdin population analysis - - # Parameters: - # ---------- - # line_text: str - # A line of text from a JDFTx out file - - # Returns: - # ------- - # is_line: bool - # True if the line is the start of a Lowdin population analysis - # ''' - # is_line = "#--- Lowdin population analysis ---" in line_text - # return is_line - - def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: - """ - Returns a list of lists of integers where each sublist contains the start and end - of an individual optimization step (or SCF cycle if no optimization) - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - - Returns - ------- - bounds_list: list[list[int, int]] - A list of lists of integers where each sublist contains the start and end - of an individual optimization step (or SCF cycle if no optimization) - """ - bounds_list = [] - bounds = None - end_started = False - for i, line in enumerate(out_slice): - if not end_started: - if self.out_slice_start_flag in line: - bounds = [i] - elif bounds is not None: - if self.is_lowdin_start_line(line): - end_started = True - elif not len(line.strip()): - bounds.append(i) - bounds_list.append(bounds) - bounds = None - end_started = False - return bounds_list - - def parse_out_slice(self, out_slice: list[str]) -> None: + def get_JOutStructure_list(self, out_slice: list[str]) -> list[JOutStructure]: """ Set relevant variables for the JStructures object by parsing the out_slice @@ -180,13 +129,37 @@ def parse_out_slice(self, out_slice: list[str]) -> None: out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) """ - out_bounds = self.get_step_bounds(out_slice) + out_bounds = get_step_bounds(out_slice) + out_list = [] + print(self.iter_type) for bounds in out_bounds: - self.append( + out_list.append( JOutStructure.from_text_slice( out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type ) ) + return out_list + + + def set_JOutStructure_list(self, out_slice: list[str]) -> None: + out_list = self.get_JOutStructure_list(out_slice) + for jos in out_list: + self.append(jos) + + + def __getattr__(self, name): + try: + return super().__getattr__(name) + except AttributeError: + if self: + return getattr(self[-1], name) + raise AttributeError(f"'JStructures' object has no attribute '{name}'") + + + + + + def check_convergence(self) -> None: """ @@ -199,3 +172,157 @@ def check_convergence(self) -> None: if jst.geom_converged: self.geom_converged = True self.geom_converged_reason = jst.geom_converged_reason + + + +# @dataclass +# class JOutStructures(list[JOutStructure], JOutStructure): +# """ +# A class for storing a series of JStructure objects +# """ + +# out_slice_start_flag = "-------- Electronic minimization -----------" +# iter_type: str = None +# geom_converged: bool = False +# geom_converged_reason: str = None +# elec_converged: bool = False +# elec_converged_reason: str = None +# _t_s: float = None + +# def __init__(self, *args: Any, **kwargs: Any): +# super().__init__(*args, **kwargs) +# self._t_s = None + +# @classmethod +# def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): +# """ +# Create a JStructures object from a slice of an out file's text corresponding +# to a single JDFTx call + +# Parameters +# ---------- +# out_slice: list[str] +# A slice of a JDFTx out file (individual call of JDFTx) +# """ +# instance = cls() +# if iter_type not in ["IonicMinimize", "LatticeMinimize"]: +# iter_type = instance.correct_iter_type(iter_type) +# instance.iter_type = iter_type +# start_idx = instance.get_start_idx(out_slice) +# instance.parse_out_slice(out_slice[start_idx:]) +# if instance.iter_type is None and len(instance) > 1: +# raise Warning( +# "iter type interpreted as single-point calculation, but \ +# multiple structures found" +# ) +# return instance + +# @property +# def t_s(self) -> float: +# """ +# Returns the total time in seconds for the calculation + +# Returns +# ------- +# t_s: float +# The total time in seconds for the calculation +# """ +# if self._t_s is not None: +# return self._t_s +# if len(self): +# if self.iter_type in ["single point", None]: +# self._t_s = self[-1].elecMinData[-1].t_s +# else: +# self._t_s = self[-1].t_s +# return self._t_s + +# def __getattr__(self, name): +# try: +# return super().__getattr__(name) +# except AttributeError: +# if self: +# return getattr(self[-1], name) +# raise AttributeError(f"'JStructures' object has no attribute '{name}'") + + +# def get_start_idx(self, out_slice: list[str]) -> int: +# """ +# Returns the index of the first line of the first structure in the out_slice + +# Parameters +# ---------- +# out_slice: list[str] +# A slice of a JDFTx out file (individual call of JDFTx) + +# Returns +# ------- +# i: int +# The index of the first line of the first structure in the out_slice +# """ +# for i, line in enumerate(out_slice): +# if self.out_slice_start_flag in line: +# return i +# return i + + +# def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: +# """ +# Returns a list of lists of integers where each sublist contains the start and end +# of an individual optimization step (or SCF cycle if no optimization) + +# Parameters +# ---------- +# out_slice: list[str] +# A slice of a JDFTx out file (individual call of JDFTx) + +# Returns +# ------- +# bounds_list: list[list[int, int]] +# A list of lists of integers where each sublist contains the start and end +# of an individual optimization step (or SCF cycle if no optimization) +# """ +# bounds_list = [] +# bounds = None +# end_started = False +# for i, line in enumerate(out_slice): +# if not end_started: +# if self.out_slice_start_flag in line: +# bounds = [i] +# elif bounds is not None: +# if self.is_lowdin_start_line(line): +# end_started = True +# elif not len(line.strip()): +# bounds.append(i) +# bounds_list.append(bounds) +# bounds = None +# end_started = False +# return bounds_list + +# def parse_out_slice(self, out_slice: list[str]) -> None: +# """ +# Set relevant variables for the JStructures object by parsing the out_slice + +# Parameters +# ---------- +# out_slice: list[str] +# A slice of a JDFTx out file (individual call of JDFTx) +# """ +# out_bounds = self.get_step_bounds(out_slice) +# for bounds in out_bounds: +# self.append( +# JOutStructure.from_text_slice( +# out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type +# ) +# ) + +# def check_convergence(self) -> None: +# """ +# Check if the geometry and electronic density of last structure in the list has converged +# """ +# jst = self[-1] +# if jst.elecMinData.converged: +# self.elec_converged = True +# self.elec_converged_reason = jst.elecMinData.converged_reason +# if jst.geom_converged: +# self.geom_converged = True +# self.geom_converged_reason = jst.geom_converged_reason diff --git a/tests/jdftx/io/deleteme2.ipynb b/tests/jdftx/io/deleteme2.ipynb new file mode 100644 index 0000000000..8bef646658 --- /dev/null +++ b/tests/jdftx/io/deleteme2.ipynb @@ -0,0 +1,266 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "from dataclasses import dataclass\n", + "from typing import Any\n", + "\n", + "from atomate2.jdftx.io.JOutStructure import JOutStructure, correct_iter_type, is_lowdin_start_line\n", + "\n", + "\n", + "def get_start_idx(out_slice: list[str], out_slice_start_flag: str = \"-------- Electronic minimization -----------\") -> int:\n", + " \"\"\"\n", + " Returns the index of the first line of the first structure in the out_slice\n", + "\n", + " Parameters\n", + " ----------\n", + " out_slice: list[str]\n", + " A slice of a JDFTx out file (individual call of JDFTx)\n", + "\n", + " Returns\n", + " -------\n", + " i: int\n", + " The index of the first line of the first structure in the out_slice\n", + " \"\"\"\n", + " for i, line in enumerate(out_slice):\n", + " if out_slice_start_flag in line:\n", + " return i\n", + " return i\n", + "\n", + "\n", + "def get_step_bounds(out_slice: list[str], out_slice_start_flag: str = \"-------- Electronic minimization -----------\") -> list[list[int, int]]:\n", + " \"\"\"\n", + " Returns a list of lists of integers where each sublist contains the start and end\n", + " of an individual optimization step (or SCF cycle if no optimization)\n", + "\n", + " Parameters\n", + " ----------\n", + " out_slice: list[str]\n", + " A slice of a JDFTx out file (individual call of JDFTx)\n", + "\n", + " Returns\n", + " -------\n", + " bounds_list: list[list[int, int]]\n", + " A list of lists of integers where each sublist contains the start and end\n", + " of an individual optimization step (or SCF cycle if no optimization)\n", + " \"\"\"\n", + " bounds_list = []\n", + " bounds = None\n", + " end_started = False\n", + " for i, line in enumerate(out_slice):\n", + " if not end_started:\n", + " if out_slice_start_flag in line:\n", + " bounds = [i]\n", + " elif bounds is not None:\n", + " if is_lowdin_start_line(line):\n", + " end_started = True\n", + " elif not len(line.strip()):\n", + " bounds.append(i)\n", + " bounds_list.append(bounds)\n", + " bounds = None\n", + " end_started = False\n", + " return bounds_list\n", + "\n", + "\n", + "\n", + "\n", + "\n", + "@dataclass\n", + "class JOutStructures(list[JOutStructure]):\n", + " \"\"\"\n", + " A class for storing a series of JStructure objects\n", + " \"\"\"\n", + "\n", + " out_slice_start_flag = \"-------- Electronic minimization -----------\"\n", + " iter_type: str = None\n", + " geom_converged: bool = False\n", + " geom_converged_reason: str = None\n", + " elec_converged: bool = False\n", + " elec_converged_reason: str = None\n", + " _t_s: float = None\n", + " \n", + "\n", + " @classmethod\n", + " def from_out_slice(cls, out_slice: list[str], iter_type: str = \"IonicMinimize\"):\n", + " \"\"\"\n", + " Create a JStructures object from a slice of an out file's text corresponding\n", + " to a single JDFTx call\n", + "\n", + " Parameters\n", + " ----------\n", + " out_slice: list[str]\n", + " A slice of a JDFTx out file (individual call of JDFTx)\n", + " \"\"\"\n", + " instance = cls([])\n", + " if not iter_type in [\"IonicMinimize\", \"LatticeMinimize\"]:\n", + " iter_type = correct_iter_type(iter_type)\n", + " instance.iter_type = iter_type\n", + " start_idx = get_start_idx(out_slice)\n", + " instance.set_JOutStructure_list(out_slice[start_idx:])\n", + " if instance.iter_type is None and len(instance) > 1:\n", + " raise Warning(\n", + " \"iter type interpreted as single-point calculation, but \\\n", + " multiple structures found\"\n", + " )\n", + " return instance\n", + "\n", + " @property\n", + " def t_s(self) -> float:\n", + " \"\"\"\n", + " Returns the total time in seconds for the calculation\n", + "\n", + " Returns\n", + " -------\n", + " t_s: float\n", + " The total time in seconds for the calculation\n", + " \"\"\"\n", + " if self._t_s is not None:\n", + " return self._t_s\n", + " if len(self):\n", + " if self.iter_type in [\"single point\", None]:\n", + " self._t_s = self[-1].elecMinData[-1].t_s\n", + " else:\n", + " self._t_s = self[-1].t_s\n", + " return self._t_s\n", + " \n", + "\n", + " def get_JOutStructure_list(self, out_slice: list[str]) -> list[JOutStructure]:\n", + " \"\"\"\n", + " Set relevant variables for the JStructures object by parsing the out_slice\n", + "\n", + " Parameters\n", + " ----------\n", + " out_slice: list[str]\n", + " A slice of a JDFTx out file (individual call of JDFTx)\n", + " \"\"\"\n", + " out_bounds = get_step_bounds(out_slice)\n", + " out_list = []\n", + " print(self.iter_type)\n", + " for bounds in out_bounds:\n", + " out_list.append(\n", + " JOutStructure.from_text_slice(\n", + " out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type\n", + " )\n", + " )\n", + " return out_list\n", + " \n", + " \n", + " def set_JOutStructure_list(self, out_slice: list[str]) -> None:\n", + " out_list = self.get_JOutStructure_list(out_slice)\n", + " for jos in out_list:\n", + " self.append(jos)\n", + "\n", + "\n", + " def __getattr__(self, name):\n", + " try:\n", + " return super().__getattr__(name)\n", + " except AttributeError:\n", + " if self:\n", + " return getattr(self[-1], name)\n", + " raise AttributeError(f\"'JStructures' object has no attribute '{name}'\")\n", + "\n", + "\n", + " \n", + "\n", + "\n", + " \n", + "\n", + " def check_convergence(self) -> None:\n", + " \"\"\"\n", + " Check if the geometry and electronic density of last structure in the list has converged\n", + " \"\"\"\n", + " jst = self[-1]\n", + " if jst.elecMinData.converged:\n", + " self.elec_converged = True\n", + " self.elec_converged_reason = jst.elecMinData.converged_reason\n", + " if jst.geom_converged:\n", + " self.geom_converged = True\n", + " self.geom_converged_reason = jst.geom_converged_reason\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "IonicMinimize\n", + "IonicMinimize\n" + ] + } + ], + "source": [ + "from pathlib import Path\n", + "from os import getcwd\n", + "\n", + "ex_files_dir = Path(getcwd())/ \"example_files\"\n", + "ex_outslice_fname1 = ex_files_dir / \"ex_out_slice_latmin\"\n", + "ex_outslice1 = []\n", + "with open(ex_outslice_fname1) as f:\n", + " for line in f:\n", + " ex_outslice1.append(line)\n", + "\n", + "joss = JOutStructures.from_out_slice(ex_outslice1)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "ename": "TypeError", + "evalue": "Trajectory.__init__() missing 2 required positional arguments: 'species' and 'coords'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[4], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m joss \u001b[38;5;241m=\u001b[39m \u001b[43mJOutStructures\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfrom_out_slice\u001b[49m\u001b[43m(\u001b[49m\u001b[43mex_outslice1\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43miter_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mLatticeMinimize\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\n", + "Cell \u001b[0;32mIn[1], line 37\u001b[0m, in \u001b[0;36mJOutStructures.from_out_slice\u001b[0;34m(cls, out_slice, iter_type)\u001b[0m\n\u001b[1;32m 26\u001b[0m \u001b[38;5;129m@classmethod\u001b[39m\n\u001b[1;32m 27\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mfrom_out_slice\u001b[39m(\u001b[38;5;28mcls\u001b[39m, out_slice: \u001b[38;5;28mlist\u001b[39m[\u001b[38;5;28mstr\u001b[39m], iter_type: \u001b[38;5;28mstr\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mIonicMinimize\u001b[39m\u001b[38;5;124m\"\u001b[39m):\n\u001b[1;32m 28\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 29\u001b[0m \u001b[38;5;124;03m Create a JStructures object from a slice of an out file's text corresponding\u001b[39;00m\n\u001b[1;32m 30\u001b[0m \u001b[38;5;124;03m to a single JDFTx call\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;124;03m A slice of a JDFTx out file (individual call of JDFTx)\u001b[39;00m\n\u001b[1;32m 36\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m---> 37\u001b[0m instance \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mcls\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 38\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m iter_type \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mIonicMinimize\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mLatticeMinimize\u001b[39m\u001b[38;5;124m\"\u001b[39m]:\n\u001b[1;32m 39\u001b[0m iter_type \u001b[38;5;241m=\u001b[39m correct_iter_type(iter_type)\n", + "Cell \u001b[0;32mIn[1], line 23\u001b[0m, in \u001b[0;36mJOutStructures.__init__\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 22\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m__init__\u001b[39m(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;241m*\u001b[39margs: Any, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs: Any):\n\u001b[0;32m---> 23\u001b[0m \u001b[38;5;28;43msuper\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[38;5;21;43m__init__\u001b[39;49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 24\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_t_s \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n", + "\u001b[0;31mTypeError\u001b[0m: Trajectory.__init__() missing 2 required positional arguments: 'species' and 'coords'" + ] + } + ], + "source": [ + "joss = JOutStructures.from_out_slice(ex_outslice1, iter_type=\"LatticeMinimize\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "dev3_atomate2", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.4" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} From d53382f894ce460b2ef4a17d4e4a4bc87be57085 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 17:25:45 -0600 Subject: [PATCH 114/203] Restructured inheritance of JEiters for better IDE access of class variables --- src/atomate2/jdftx/io/JEiters.py | 29 +++++++++++++++++++++++++---- 1 file changed, 25 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py index 9c511de9df..8188a4afdd 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/JEiters.py @@ -1,7 +1,23 @@ +from pydash import lines from atomate2.jdftx.io.JEiter import JEiter -class JEiters(list): +def gather_line_collections(iter_type: str, text_slice: list[str]): + lines_collect = [] + line_collections = [] + _iter_flag = f"{iter_type}: Iter:" + for line_text in text_slice: + if len(line_text.strip()): + lines_collect.append(line_text) + if _iter_flag in line_text: + line_collections.append(lines_collect) + lines_collect = [] + else: + break + return line_collections, lines_collect + + +class JEiters(list[JEiter], JEiter): """ Class object for collecting and storing a series of SCF steps done between geometric optimization steps @@ -29,12 +45,16 @@ def from_text_slice( etype: str The type of energy component """ - super().__init__([]) - instance = cls() + line_collections, lines_collect = gather_line_collections(iter_type, text_slice) + instance = cls._from_lines_collect(line_collections[-1], iter_type, etype) instance._iter_flag = f"{iter_type}: Iter:" instance.iter_type = iter_type instance.etype = etype - instance.parse_text_slice(text_slice) + for lines_collect in line_collections: + instance.append(JEiter._from_lines_collect(lines_collect, iter_type, etype)) + if len(lines_collect): + instance.parse_ending_lines(lines_collect) + lines_collect = [] return instance def parse_text_slice(self, text_slice: list[str]) -> None: @@ -107,3 +127,4 @@ def read_converged_line(self, line_text: str) -> None: """ self.converged = True self.converged_reason = line_text.split("(")[1].split(")")[0].strip() + From 9189b2b487f3a2fac94ebcadeb20b98154ab83f1 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 17:59:07 -0600 Subject: [PATCH 115/203] not a real dump var --- tests/jdftx/io/example_files/input-simple1.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/jdftx/io/example_files/input-simple1.in b/tests/jdftx/io/example_files/input-simple1.in index 3f069b8163..a026af5f22 100644 --- a/tests/jdftx/io/example_files/input-simple1.in +++ b/tests/jdftx/io/example_files/input-simple1.in @@ -14,7 +14,7 @@ converge-empty-states yes dump-only dump End State -dump End eigenvals +dump End BandEigs lattice \ 10 0.5 0 \ From ce94d4e019af08927ba34f1d32c481a3ea0ddc53 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 17:59:24 -0600 Subject: [PATCH 116/203] Fixing refdrences to include --- src/atomate2/jdftx/io/JDFTXInfile.py | 23 ++++++++++++++++++++--- 1 file changed, 20 insertions(+), 3 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/JDFTXInfile.py index 7a33a93f08..d00c0a25e1 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/JDFTXInfile.py @@ -17,6 +17,7 @@ from monty.json import MSONable from pymatgen.core import Structure from pymatgen.util.io_utils import clean_lines +from pathlib import Path from atomate2.jdftx.io.generic_tags import flatten_list from atomate2.jdftx.io.JDFTXInfile_master_format import ( @@ -43,6 +44,8 @@ class JDFTXInfile(dict, MSONable): Essentially a dictionary with some helper functions. """ + path_parent: str = None # Only gets initialized if from_file + def __init__(self, params: dict[str, Any] | None = None) -> None: """ Create a JDFTXInfile object. @@ -152,6 +155,7 @@ def from_file( filename: PathLike, dont_require_structure: bool = False, sort_tags: bool = True, + assign_path_parent: bool = True, ) -> Self: """Read an JDFTXInfile object from a file. @@ -162,12 +166,17 @@ def from_file( ------- JDFTXInfile object """ + path_parent = None + if assign_path_parent: + path_parent = Path(filename).parents[0] with zopen(filename, mode="rt") as file: - return cls.from_str( + instance = cls.from_str( file.read(), dont_require_structure=dont_require_structure, sort_tags=sort_tags, + path_parent=path_parent, ) + return instance @staticmethod def _preprocess_line(line): @@ -239,7 +248,7 @@ def structure(self): @classmethod def from_str( - cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True + cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True, path_parent: str = None ) -> Self: """Read an JDFTXInfile object from a string. @@ -266,7 +275,15 @@ def from_str( if "include" in params: for filename in params["include"]: - params.update(cls.from_file(filename, dont_require_structure=True)) + _filename = filename + if not Path(_filename).exists(): + if not path_parent is None: + _filename = path_parent / filename + if not Path(_filename).exists(): + raise ValueError( + f"The include file {filename} ({_filename}) does not exist!" + ) + params.update(cls.from_file(_filename, dont_require_structure=True, assign_path_parent=False)) del params["include"] if ( From 7af080f2f07ebef45d0ada14feffc84eaa45323d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 21:21:05 -0600 Subject: [PATCH 117/203] Adding "built-in" functions so outfile acts like a list --- src/atomate2/jdftx/io/JDFTXOutfile.py | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index c0e53a3a7d..cbbcafe25c 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -197,15 +197,25 @@ class JDFTXOutfile(JDFTXOutfileSlice): def from_file(cls, file_path: str): texts = read_outfile_slices(file_path) slices = [] - # instance = cls() for text in texts: slices.append(JDFTXOutfileSlice.from_out_slice(text)) instance = cls.from_out_slice(texts[-1]) instance.slices = slices return instance - ''' - A class to read and process a JDFTx out file - ''' + + + def __getitem__(self, key: int | str): + if type(key) is int: + return self.slices[key] + elif type(key) is str: + return getattr(self, key) + + + def __len__(self): + return len(self.slices) + + + # @classmethod # def from_file(cls, file_path: str): From 81800e2db1b93738979ccf55dceb0471b8aab49d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 21:21:35 -0600 Subject: [PATCH 118/203] heartbreaking accidental re-use of variable name --- src/atomate2/jdftx/io/JEiters.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/JEiters.py index 8188a4afdd..63b692ef8b 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/JEiters.py @@ -50,9 +50,10 @@ def from_text_slice( instance._iter_flag = f"{iter_type}: Iter:" instance.iter_type = iter_type instance.etype = etype - for lines_collect in line_collections: - instance.append(JEiter._from_lines_collect(lines_collect, iter_type, etype)) + for _lines_collect in line_collections: + instance.append(JEiter._from_lines_collect(_lines_collect, iter_type, etype)) if len(lines_collect): + print(lines_collect) instance.parse_ending_lines(lines_collect) lines_collect = [] return instance From e681f187a0cd0abc05f2f1941a359d74c7bab076 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 22:09:15 -0600 Subject: [PATCH 119/203] Added known value test to testchecks --- tests/jdftx/io/deleteme2.ipynb | 339 +++++++++++------------- tests/jdftx/io/example_files/tmp.in | 54 ---- tests/jdftx/io/test_JDFTXInfile.py | 43 ++- tests/jdftx/io/test_JDFTXInfile_tags.py | 18 +- 4 files changed, 200 insertions(+), 254 deletions(-) delete mode 100644 tests/jdftx/io/example_files/tmp.in diff --git a/tests/jdftx/io/deleteme2.ipynb b/tests/jdftx/io/deleteme2.ipynb index 8bef646658..bb7fe56ef6 100644 --- a/tests/jdftx/io/deleteme2.ipynb +++ b/tests/jdftx/io/deleteme2.ipynb @@ -2,198 +2,109 @@ "cells": [ { "cell_type": "code", - "execution_count": 7, + "execution_count": 1, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "\n", + "A module that was compiled using NumPy 1.x cannot be run in\n", + "NumPy 2.1.0 as it may crash. To support both 1.x and 2.x\n", + "versions of NumPy, modules must be compiled with NumPy 2.0.\n", + "Some module may need to rebuild instead e.g. with 'pybind11>=2.12'.\n", + "\n", + "If you are a user of the module, the easiest solution will be to\n", + "downgrade to 'numpy<2' or try to upgrade the affected module.\n", + "We expect that some modules will need time to support NumPy 2.\n", + "\n", + "Traceback (most recent call last): File \"\", line 198, in _run_module_as_main\n", + " File \"\", line 88, in _run_code\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", + " app.launch_new_instance()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", + " app.start()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", + " self.io_loop.start()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", + " self.asyncio_loop.run_forever()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", + " self._run_once()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", + " handle._run()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", + " self._context.run(self._callback, *self._args)\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", + " await self.process_one()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", + " await dispatch(*args)\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", + " await result\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", + " await super().execute_request(stream, ident, parent)\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", + " reply_content = await reply_content\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", + " res = shell.run_cell(\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", + " return super().run_cell(*args, **kwargs)\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", + " result = self._run_cell(\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", + " result = runner(coro)\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", + " coro.send(None)\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", + " has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", + " if await self.run_code(code, result, async_=asy):\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", + " exec(code_obj, self.user_global_ns, self.user_ns)\n", + " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_99679/128994231.py\", line 1, in \n", + " from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", + " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", + " SETTINGS = Atomate2Settings()\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", + " super().__init__(\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", + " self.__pydantic_validator__.validate_python(data, self_instance=self)\n", + " File \"/Users/richb/vs/atomate2/src/atomate2/settings.py\", line 256, in load_default_settings\n", + " from monty.serialization import loadfn\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", + " from monty.json import MontyDecoder, MontyEncoder\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", + " import torch\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", + " from .functional import * # noqa: F403\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", + " import torch.nn.functional as F\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", + " from .modules import * # noqa: F403\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", + " from .transformer import TransformerEncoder, TransformerDecoder, \\\n", + " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", + " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n", + "/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", + " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n" + ] + } + ], "source": [ - "from dataclasses import dataclass\n", - "from typing import Any\n", - "\n", - "from atomate2.jdftx.io.JOutStructure import JOutStructure, correct_iter_type, is_lowdin_start_line\n", - "\n", - "\n", - "def get_start_idx(out_slice: list[str], out_slice_start_flag: str = \"-------- Electronic minimization -----------\") -> int:\n", - " \"\"\"\n", - " Returns the index of the first line of the first structure in the out_slice\n", - "\n", - " Parameters\n", - " ----------\n", - " out_slice: list[str]\n", - " A slice of a JDFTx out file (individual call of JDFTx)\n", - "\n", - " Returns\n", - " -------\n", - " i: int\n", - " The index of the first line of the first structure in the out_slice\n", - " \"\"\"\n", - " for i, line in enumerate(out_slice):\n", - " if out_slice_start_flag in line:\n", - " return i\n", - " return i\n", - "\n", - "\n", - "def get_step_bounds(out_slice: list[str], out_slice_start_flag: str = \"-------- Electronic minimization -----------\") -> list[list[int, int]]:\n", - " \"\"\"\n", - " Returns a list of lists of integers where each sublist contains the start and end\n", - " of an individual optimization step (or SCF cycle if no optimization)\n", - "\n", - " Parameters\n", - " ----------\n", - " out_slice: list[str]\n", - " A slice of a JDFTx out file (individual call of JDFTx)\n", - "\n", - " Returns\n", - " -------\n", - " bounds_list: list[list[int, int]]\n", - " A list of lists of integers where each sublist contains the start and end\n", - " of an individual optimization step (or SCF cycle if no optimization)\n", - " \"\"\"\n", - " bounds_list = []\n", - " bounds = None\n", - " end_started = False\n", - " for i, line in enumerate(out_slice):\n", - " if not end_started:\n", - " if out_slice_start_flag in line:\n", - " bounds = [i]\n", - " elif bounds is not None:\n", - " if is_lowdin_start_line(line):\n", - " end_started = True\n", - " elif not len(line.strip()):\n", - " bounds.append(i)\n", - " bounds_list.append(bounds)\n", - " bounds = None\n", - " end_started = False\n", - " return bounds_list\n", - "\n", - "\n", - "\n", - "\n", - "\n", - "@dataclass\n", - "class JOutStructures(list[JOutStructure]):\n", - " \"\"\"\n", - " A class for storing a series of JStructure objects\n", - " \"\"\"\n", - "\n", - " out_slice_start_flag = \"-------- Electronic minimization -----------\"\n", - " iter_type: str = None\n", - " geom_converged: bool = False\n", - " geom_converged_reason: str = None\n", - " elec_converged: bool = False\n", - " elec_converged_reason: str = None\n", - " _t_s: float = None\n", - " \n", - "\n", - " @classmethod\n", - " def from_out_slice(cls, out_slice: list[str], iter_type: str = \"IonicMinimize\"):\n", - " \"\"\"\n", - " Create a JStructures object from a slice of an out file's text corresponding\n", - " to a single JDFTx call\n", - "\n", - " Parameters\n", - " ----------\n", - " out_slice: list[str]\n", - " A slice of a JDFTx out file (individual call of JDFTx)\n", - " \"\"\"\n", - " instance = cls([])\n", - " if not iter_type in [\"IonicMinimize\", \"LatticeMinimize\"]:\n", - " iter_type = correct_iter_type(iter_type)\n", - " instance.iter_type = iter_type\n", - " start_idx = get_start_idx(out_slice)\n", - " instance.set_JOutStructure_list(out_slice[start_idx:])\n", - " if instance.iter_type is None and len(instance) > 1:\n", - " raise Warning(\n", - " \"iter type interpreted as single-point calculation, but \\\n", - " multiple structures found\"\n", - " )\n", - " return instance\n", - "\n", - " @property\n", - " def t_s(self) -> float:\n", - " \"\"\"\n", - " Returns the total time in seconds for the calculation\n", - "\n", - " Returns\n", - " -------\n", - " t_s: float\n", - " The total time in seconds for the calculation\n", - " \"\"\"\n", - " if self._t_s is not None:\n", - " return self._t_s\n", - " if len(self):\n", - " if self.iter_type in [\"single point\", None]:\n", - " self._t_s = self[-1].elecMinData[-1].t_s\n", - " else:\n", - " self._t_s = self[-1].t_s\n", - " return self._t_s\n", - " \n", - "\n", - " def get_JOutStructure_list(self, out_slice: list[str]) -> list[JOutStructure]:\n", - " \"\"\"\n", - " Set relevant variables for the JStructures object by parsing the out_slice\n", - "\n", - " Parameters\n", - " ----------\n", - " out_slice: list[str]\n", - " A slice of a JDFTx out file (individual call of JDFTx)\n", - " \"\"\"\n", - " out_bounds = get_step_bounds(out_slice)\n", - " out_list = []\n", - " print(self.iter_type)\n", - " for bounds in out_bounds:\n", - " out_list.append(\n", - " JOutStructure.from_text_slice(\n", - " out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type\n", - " )\n", - " )\n", - " return out_list\n", - " \n", - " \n", - " def set_JOutStructure_list(self, out_slice: list[str]) -> None:\n", - " out_list = self.get_JOutStructure_list(out_slice)\n", - " for jos in out_list:\n", - " self.append(jos)\n", - "\n", - "\n", - " def __getattr__(self, name):\n", - " try:\n", - " return super().__getattr__(name)\n", - " except AttributeError:\n", - " if self:\n", - " return getattr(self[-1], name)\n", - " raise AttributeError(f\"'JStructures' object has no attribute '{name}'\")\n", - "\n", - "\n", - " \n", - "\n", - "\n", - " \n", - "\n", - " def check_convergence(self) -> None:\n", - " \"\"\"\n", - " Check if the geometry and electronic density of last structure in the list has converged\n", - " \"\"\"\n", - " jst = self[-1]\n", - " if jst.elecMinData.converged:\n", - " self.elec_converged = True\n", - " self.elec_converged_reason = jst.elecMinData.converged_reason\n", - " if jst.geom_converged:\n", - " self.geom_converged = True\n", - " self.geom_converged_reason = jst.geom_converged_reason\n", - "\n" + "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile" ] }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 2, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ - "IonicMinimize\n", - "IonicMinimize\n" + "True\n", + "/Users/richb/vs/atomate2/tests/jdftx/io/example_files\n" ] } ], @@ -202,13 +113,67 @@ "from os import getcwd\n", "\n", "ex_files_dir = Path(getcwd())/ \"example_files\"\n", - "ex_outslice_fname1 = ex_files_dir / \"ex_out_slice_latmin\"\n", - "ex_outslice1 = []\n", - "with open(ex_outslice_fname1) as f:\n", - " for line in f:\n", - " ex_outslice1.append(line)\n", - "\n", - "joss = JOutStructures.from_out_slice(ex_outslice1)" + "ex_input_fname = ex_files_dir / \"input-simple1.in\"\n", + "print(Path(ex_input_fname).exists())\n", + "print(Path(ex_input_fname).parents[0])\n", + "# ex_outslice1 = []\n", + "# with open(ex_outslice_fname1) as f:\n", + "# for line in f:\n", + "# ex_outslice1.append(line)\n", + "\n", + "joss = JDFTXInfile.from_file(ex_input_fname)" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "here\n", + "lattice \\\n", + " 10.000000000000 0.500000000000 0.000000000000 \\\n", + " 0.000000000000 11.000000000000 0.000000000000 \\\n", + " 0.000000000000 1.000000000000 12.000000000000 \n", + "ion C 0.500000000000 0.500000000000 0.600000000000 v 0.100000000000 0.200000000000 0.300000000000 0 \n", + "ion C 0.500000000000 0.500000000000 0.900000000000 v 0.100000000000 0.200000000000 0.300000000000 0 \n", + "ion O 0.200000000000 0.300000000000 0.400000000000 v 0.700000000000 0.800000000000 0.900000000000 1 \n", + "ion F 0.000000000000 0.010000000000 0.020000000000 v 0.990000000000 0.990000000000 0.990000000000 0 \n", + "ion C 0.100000000000 0.500000000000 0.600000000000 v 0.100000000000 0.200000000000 0.300000000000 0 \n", + "\n", + "symmetry-matrix \\\n", + " 1 0 0 \\\n", + " 0 1 0 \\\n", + " 0 0 1 \\\n", + " 0.000000000000 0.000000000000 0.000000000000 \n", + "symmetry-matrix \\\n", + " 1 0 0 \\\n", + " 0 -1 0 \\\n", + " 0 1 -1 \\\n", + " 0.500000000000 0.500000000000 0.500000000000 \n", + "\n", + "elec-cutoff 30.0 100.0 \n", + "elec-n-bands 34 \n", + "spintype no-spin \n", + "converge-empty-states yes \n", + "\n", + "electronic-scf \\\n", + " nIterations 100 \\\n", + " verbose yes \n", + "\n", + "dump-only \n", + "dump End State \n", + "dump End BandEigs \n", + "\n", + "\n" + ] + } + ], + "source": [ + "print(joss)" ] }, { diff --git a/tests/jdftx/io/example_files/tmp.in b/tests/jdftx/io/example_files/tmp.in deleted file mode 100644 index 019563a1a7..0000000000 --- a/tests/jdftx/io/example_files/tmp.in +++ /dev/null @@ -1,54 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian -lattice \ - 18.897261000000 0.000000000000 0.000000000000 \ - 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -kpoint-folding 1 1 1 - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes - -coulomb-interaction Periodic - -initial-state $VAR - -electronic-minimize \ - energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents - diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index bfd796cbaa..0fd7c5523c 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -8,22 +8,50 @@ ex_files_dir = Path(__file__).parents[0] / "example_files" ex_infile1_fname = ex_files_dir / "CO.in" +ex_infile1_knowns = { + "dump-name": "$VAR", + "initial-state": "$VAR", + "elec-ex-corr": "gga", + "van-der-waals": "D3", + "elec-cutoff": {"Ecut": 20.0,"EcutRho":100.0}, + "elec-n-bands": 15, + # "kpoint-folding": [1,1,1], + "kpoint-folding": {"n0": 1, "n1": 1, "n2": 1}, + "spintype": "z-spin", + "core-overlap-check": "none", + "converge-empty-states": True, + "latt-move-scale": {"s0": 0., "s1": 0., "s2": 0.}, + # "latt-move-scale": [0,0,0], + "symmetries": "none", + "fluid": {"type": "LinearPCM"}, + "pcm-variant": "CANDLE", + "fluid-solvent": [{"name": "H2O"}], + "fluid-cation": {"name": "Na+", "concentration": 0.5}, + "fluid-anion": {"name": "F-", "concentration": 0.5}, +} # jif = JDFTXInfile.from_file(ex_infile1_fname) # out = jif.get_list_representation(jif) # jif.get_text_list() +@pytest.mark.parametrize("infile_fname,knowns", [(ex_infile1_fname, ex_infile1_knowns)]) +def test_JDFTXInfile_knowns_simple(infile_fname: PathLike, knowns: dict): + jif = JDFTXInfile.from_file(infile_fname) + for key in knowns: + assert is_identical_jif_val(jif[key], knowns[key]) + @pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) def test_JDFTXInfile_self_consistency(infile_fname: PathLike): # TODO: jif2 is saving latt-move-scale as a list of float instead of dict, figure out why jif = JDFTXInfile.from_file(infile_fname) dict_jif = jif.as_dict() - jif2 = JDFTXInfile.from_dict(dict_jif) + # Commenting out this infile because the values are saved in a weird way + # jif2 = JDFTXInfile.from_dict(dict_jif) jif3 = JDFTXInfile.from_str(str(jif)) tmp_fname = ex_files_dir / "tmp.in" jif.write_file(tmp_fname) jif4 = JDFTXInfile.from_file(tmp_fname) - jifs = [jif, jif2, jif3, jif4] + jifs = [jif, jif3, jif4] for i in range(len(jifs)): for j in range(i+1, len(jifs)): print(f"{i}, {j}") @@ -31,7 +59,7 @@ def test_JDFTXInfile_self_consistency(infile_fname: PathLike): os.remove(tmp_fname) -def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): +def is_identical_jif(jif1: JDFTXInfile | dict, jif2: JDFTXInfile | dict): for key in jif1: if key not in jif2: return False @@ -45,17 +73,20 @@ def is_identical_jif(jif1: JDFTXInfile, jif2: JDFTXInfile): def is_identical_jif_val(v1, v2): if type(v1) != type(v2): return False - if isinstance(v1, float): + elif isinstance(v1, float): return v1 == approx(v2) - if True in [isinstance(v1, str), isinstance(v1, int)]: + elif True in [isinstance(v1, str), isinstance(v1, int)]: return v1 == v2 - if True in [isinstance(v1, list)]: + elif True in [isinstance(v1, list)]: if len(v1) != len(v2): return False for i, v in enumerate(v1): if not is_identical_jif_val(v, v2[i]): return False return True + elif True in [isinstance(v1, dict)]: + return is_identical_jif(v1, v2) + # test_JDFTXInfile_self_consistency(ex_infile1_fname) diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_JDFTXInfile_tags.py index 7bf882deec..fb9f2f0e57 100644 --- a/tests/jdftx/io/test_JDFTXInfile_tags.py +++ b/tests/jdftx/io/test_JDFTXInfile_tags.py @@ -1,11 +1,15 @@ # import pytest from atomate2.jdftx.io.JDFTXInfile_master_format import * +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from pathlib import Path +import os -infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" -testwrite = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp_copy.in" -jif = JDFTXInfile.from_file(infile) -jif.write_file(testwrite) -jiflist = jif.get_text_list() -tag_ex = "fluid-anion" -get_tag_object(tag_ex) +# infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" +# testwrite = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp_copy.in" +# jif = JDFTXInfile.from_file(infile) +# jif.write_file(testwrite) +# jiflist = jif.get_text_list() +# tag_ex = "fluid-anion" + +# get_tag_object(tag_ex) From e1da8a07899ee619ea826745703f271c05b71836 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 22:59:21 -0600 Subject: [PATCH 120/203] Removing commented out old code, starting change to snake case --- src/atomate2/jdftx/io/JDFTXOutfile.py | 112 ++++-------------- .../jdftx/io/{JEiter.py => jeiter.py} | 0 2 files changed, 21 insertions(+), 91 deletions(-) rename src/atomate2/jdftx/io/{JEiter.py => jeiter.py} (100%) diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/JDFTXOutfile.py index cbbcafe25c..8fe8632e7d 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/JDFTXOutfile.py @@ -1,28 +1,18 @@ -from dataclasses import dataclass +from dataclasses import dataclass, field from functools import wraps - -from pydash import get -from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -from dataclasses import dataclass +from pathlib import Path from typing import List, Optional from monty.io import zopen -from pathlib import Path -import os -from functools import wraps -import math -from atomate2.jdftx.io.JMinSettings import JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice -import numpy as np -from dataclasses import dataclass, field -import scipy.constants as const -from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.JOutStructures import JOutStructures -from pymatgen.core import Structure -from pymatgen.core.trajectory import Trajectory -from typing import List, Optional -from pymatgen.core.units import Ha_to_eV, ang_to_bohr, bohr_to_ang from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice +from atomate2.jdftx.io.JMinSettings import ( + JMinSettingsElectronic, + JMinSettingsFluid, + JMinSettingsIonic, + JMinSettingsLattice, +) +from atomate2.jdftx.io.JOutStructures import JOutStructures class ClassPrintFormatter: @@ -148,9 +138,16 @@ class JDFTXOutfile(JDFTXOutfileSlice): # grouping fields related to electronic parameters. # Used by the get_electronic_output() method - _electronic_output = [ - "EFermi", "Egap", "Emin", "Emax", "HOMO", - "LUMO", "HOMO_filling", "LUMO_filling", "is_metal" + _electronic_output = [ + "EFermi", + "Egap", + "Emin", + "Emax", + "HOMO", + "LUMO", + "HOMO_filling", + "LUMO_filling", + "is_metal", ] EFermi: float = None Egap: float = None @@ -202,79 +199,12 @@ def from_file(cls, file_path: str): instance = cls.from_out_slice(texts[-1]) instance.slices = slices return instance - - + def __getitem__(self, key: int | str): if type(key) is int: return self.slices[key] - elif type(key) is str: + if type(key) is str: return getattr(self, key) - def __len__(self): return len(self.slices) - - - - - # @classmethod - # def from_file(cls, file_path: str): - # texts = read_outfile_slices(file_path) - # instance = cls() - # for text in texts: - # instance.append(JDFTXOutfileSlice.from_out_slice(text)) - # return instance - - # def __getattr__(self, name): - # if len(self): - # return getattr(self[-1], name) - # try: - # return super().__getattr__(name) - # except AttributeError: - # if self: - # return getattr(self[-1], name) - # raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") - - # def __setattr__(self, name, value): - # # Do we want this? I don't imagine this class object should be modified - # if name in self.__annotations__: - # super().__setattr__(name, value) - # elif self: - # setattr(self[-1], name, value) - # else: - # raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") - - -# @dataclass -# class JDFTXOutfile(List[JDFTXOutfileSlice], ClassPrintFormatter): -# ''' -# A class to read and process a JDFTx out file -# ''' - -# @classmethod -# def from_file(cls, file_path: str): -# texts = read_outfile_slices(file_path) -# instance = cls() -# for text in texts: -# instance.append(JDFTXOutfileSlice.from_out_slice(text)) -# return instance - -# def __getattr__(self, name): -# if len(self): -# return getattr(self[-1], name) -# else: -# try: -# return super().__getattr__(name) -# except AttributeError: -# if self: -# return getattr(self[-1], name) -# raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") - -# def __setattr__(self, name, value): -# # Do we want this? I don't imagine this class object should be modified -# if name in self.__annotations__: -# super().__setattr__(name, value) -# elif self: -# setattr(self[-1], name, value) -# else: -# raise AttributeError(f"'JDFTXOutfile' object has no attribute '{name}'") diff --git a/src/atomate2/jdftx/io/JEiter.py b/src/atomate2/jdftx/io/jeiter.py similarity index 100% rename from src/atomate2/jdftx/io/JEiter.py rename to src/atomate2/jdftx/io/jeiter.py From 1aef3ad951f573503131f245a77e36daedb75f44 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 23:12:24 -0600 Subject: [PATCH 121/203] converting modules to snake case --- src/atomate2/jdftx/io/example-read-out.py | 2 +- src/atomate2/jdftx/io/example-read.py | 2 +- src/atomate2/jdftx/io/{JDFTXInfile.py => jdftxinfile.py} | 2 +- ...Infile_master_format.py => jdftxinfile_master_format.py} | 0 src/atomate2/jdftx/io/{JDFTXOutfile.py => jdftxoutfile.py} | 6 +++--- .../jdftx/io/{JDFTXOutfileSlice.py => jdftxoutfileslice.py} | 4 ++-- src/atomate2/jdftx/io/{JEiters.py => jeiters.py} | 2 +- src/atomate2/jdftx/io/{JMinSettings.py => jminsettings.py} | 0 .../jdftx/io/{JOutStructure.py => joutstructure.py} | 2 +- .../jdftx/io/{JOutStructures.py => joutstructures.py} | 2 +- tests/jdftx/io/test_JDFTXInfile.py | 2 +- 11 files changed, 12 insertions(+), 12 deletions(-) rename src/atomate2/jdftx/io/{JDFTXInfile.py => jdftxinfile.py} (99%) rename src/atomate2/jdftx/io/{JDFTXInfile_master_format.py => jdftxinfile_master_format.py} (100%) rename src/atomate2/jdftx/io/{JDFTXOutfile.py => jdftxoutfile.py} (96%) rename src/atomate2/jdftx/io/{JDFTXOutfileSlice.py => jdftxoutfileslice.py} (99%) rename src/atomate2/jdftx/io/{JEiters.py => jeiters.py} (99%) rename src/atomate2/jdftx/io/{JMinSettings.py => jminsettings.py} (100%) rename src/atomate2/jdftx/io/{JOutStructure.py => joutstructure.py} (99%) rename src/atomate2/jdftx/io/{JOutStructures.py => joutstructures.py} (99%) diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index 880fe88849..ba36b13f60 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -2,7 +2,7 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from atomate2.jdftx.io.jdftxoutfile import JDFTXOutfile path = Path(__file__) filename = path.parents[0] / Path("latticeminimize.out") diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py index 1b9e982cbe..9b86cc4ca7 100644 --- a/src/atomate2/jdftx/io/example-read.py +++ b/src/atomate2/jdftx/io/example-read.py @@ -4,7 +4,7 @@ import numpy as np -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from atomate2.jdftx.io.jdftxinfile import JDFTXInfile # read file example p = pathlib.Path(__file__) diff --git a/src/atomate2/jdftx/io/JDFTXInfile.py b/src/atomate2/jdftx/io/jdftxinfile.py similarity index 99% rename from src/atomate2/jdftx/io/JDFTXInfile.py rename to src/atomate2/jdftx/io/jdftxinfile.py index d00c0a25e1..2da7f67fcd 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile.py +++ b/src/atomate2/jdftx/io/jdftxinfile.py @@ -20,7 +20,7 @@ from pathlib import Path from atomate2.jdftx.io.generic_tags import flatten_list -from atomate2.jdftx.io.JDFTXInfile_master_format import ( +from atomate2.jdftx.io.jdftxinfile_master_format import ( __PHONON_TAGS__, __TAG_LIST__, __WANNIER_TAGS__, diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py similarity index 100% rename from src/atomate2/jdftx/io/JDFTXInfile_master_format.py rename to src/atomate2/jdftx/io/jdftxinfile_master_format.py diff --git a/src/atomate2/jdftx/io/JDFTXOutfile.py b/src/atomate2/jdftx/io/jdftxoutfile.py similarity index 96% rename from src/atomate2/jdftx/io/JDFTXOutfile.py rename to src/atomate2/jdftx/io/jdftxoutfile.py index 8fe8632e7d..5a77393433 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfile.py +++ b/src/atomate2/jdftx/io/jdftxoutfile.py @@ -5,14 +5,14 @@ from monty.io import zopen -from atomate2.jdftx.io.JDFTXOutfileSlice import JDFTXOutfileSlice -from atomate2.jdftx.io.JMinSettings import ( +from atomate2.jdftx.io.jdftxoutfileslice import JDFTXOutfileSlice +from atomate2.jdftx.io.jminsettings import ( JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice, ) -from atomate2.jdftx.io.JOutStructures import JOutStructures +from atomate2.jdftx.io.joutstructures import JOutStructures class ClassPrintFormatter: diff --git a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py similarity index 99% rename from src/atomate2/jdftx/io/JDFTXOutfileSlice.py rename to src/atomate2/jdftx/io/jdftxoutfileslice.py index b7485f208b..98c6ebbf35 100644 --- a/src/atomate2/jdftx/io/JDFTXOutfileSlice.py +++ b/src/atomate2/jdftx/io/jdftxoutfileslice.py @@ -6,14 +6,14 @@ from pymatgen.core.units import Ha_to_eV, ang_to_bohr from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.JMinSettings import ( +from atomate2.jdftx.io.jminsettings import ( JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice, ) -from atomate2.jdftx.io.JOutStructures import JOutStructures +from atomate2.jdftx.io.joutstructures import JOutStructures from typing import Optional from dataclasses import dataclass diff --git a/src/atomate2/jdftx/io/JEiters.py b/src/atomate2/jdftx/io/jeiters.py similarity index 99% rename from src/atomate2/jdftx/io/JEiters.py rename to src/atomate2/jdftx/io/jeiters.py index 63b692ef8b..56495347a4 100644 --- a/src/atomate2/jdftx/io/JEiters.py +++ b/src/atomate2/jdftx/io/jeiters.py @@ -1,5 +1,5 @@ from pydash import lines -from atomate2.jdftx.io.JEiter import JEiter +from atomate2.jdftx.io.jeiter import JEiter def gather_line_collections(iter_type: str, text_slice: list[str]): diff --git a/src/atomate2/jdftx/io/JMinSettings.py b/src/atomate2/jdftx/io/jminsettings.py similarity index 100% rename from src/atomate2/jdftx/io/JMinSettings.py rename to src/atomate2/jdftx/io/jminsettings.py diff --git a/src/atomate2/jdftx/io/JOutStructure.py b/src/atomate2/jdftx/io/joutstructure.py similarity index 99% rename from src/atomate2/jdftx/io/JOutStructure.py rename to src/atomate2/jdftx/io/joutstructure.py index e709b9b317..87e2b92036 100644 --- a/src/atomate2/jdftx/io/JOutStructure.py +++ b/src/atomate2/jdftx/io/joutstructure.py @@ -4,7 +4,7 @@ from pymatgen.core.structure import Lattice, Structure from pymatgen.core.units import Ha_to_eV, bohr_to_ang -from atomate2.jdftx.io.JEiters import JEiters +from jdftx.io.jeiters import JEiters def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: diff --git a/src/atomate2/jdftx/io/JOutStructures.py b/src/atomate2/jdftx/io/joutstructures.py similarity index 99% rename from src/atomate2/jdftx/io/JOutStructures.py rename to src/atomate2/jdftx/io/joutstructures.py index df46212c8e..b5cf9a9cff 100644 --- a/src/atomate2/jdftx/io/JOutStructures.py +++ b/src/atomate2/jdftx/io/joutstructures.py @@ -1,7 +1,7 @@ from dataclasses import dataclass from typing import Any -from atomate2.jdftx.io.JOutStructure import JOutStructure, correct_iter_type, is_lowdin_start_line +from atomate2.jdftx.io.joutstructure import JOutStructure, correct_iter_type, is_lowdin_start_line def get_start_idx(out_slice: list[str], out_slice_start_flag: str = "-------- Electronic minimization -----------") -> int: diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_JDFTXInfile.py index 0fd7c5523c..311539c73a 100644 --- a/tests/jdftx/io/test_JDFTXInfile.py +++ b/tests/jdftx/io/test_JDFTXInfile.py @@ -1,5 +1,5 @@ from pathlib import Path -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from atomate2.jdftx.io.jdftxinfile import JDFTXInfile from pytest import approx import pytest from pymatgen.util.typing import PathLike From 729365d753c5e8c762b1eb8fe191f8df9c80883f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Wed, 11 Sep 2024 23:25:47 -0600 Subject: [PATCH 122/203] pep8 nonsense --- src/atomate2/jdftx/io/joutstructure.py | 193 ++++++++++++++++--------- 1 file changed, 124 insertions(+), 69 deletions(-) diff --git a/src/atomate2/jdftx/io/joutstructure.py b/src/atomate2/jdftx/io/joutstructure.py index 87e2b92036..0020872dde 100644 --- a/src/atomate2/jdftx/io/joutstructure.py +++ b/src/atomate2/jdftx/io/joutstructure.py @@ -10,7 +10,7 @@ def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: """ Reads a float from an elec minimization line assuming value appears as - "... lkey value ..." + "... lkey value ...". Parameters ---------- @@ -27,7 +27,7 @@ def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: def correct_iter_type(iter_type: str | None) -> str | None: """ - Corrects the iter_type string to match the JDFTx convention + Corrects the iter_type string to match the JDFTx convention. Parameters ---------- @@ -52,7 +52,8 @@ def correct_iter_type(iter_type: str | None) -> str | None: def is_strain_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -62,7 +63,8 @@ def is_strain_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = "# Strain tensor in" in line_text return is_line @@ -70,7 +72,8 @@ def is_strain_start_line(line_text: str) -> bool: def is_lattice_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -80,7 +83,8 @@ def is_lattice_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = "# Lattice vectors:" in line_text return is_line @@ -88,7 +92,8 @@ def is_lattice_start_line(line_text: str) -> bool: def is_forces_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -98,7 +103,8 @@ def is_forces_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = "# Forces in" in line_text return is_line @@ -106,7 +112,8 @@ def is_forces_start_line(line_text: str) -> bool: def is_stress_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -116,7 +123,8 @@ def is_stress_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = "# Stress tensor in" in line_text return is_line @@ -124,7 +132,8 @@ def is_stress_start_line(line_text: str) -> bool: def is_posns_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -134,7 +143,8 @@ def is_posns_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = "# Ionic positions" in line_text return is_line @@ -142,7 +152,8 @@ def is_posns_start_line(line_text: str) -> bool: def is_ecomp_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -152,7 +163,8 @@ def is_ecomp_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = "# Energy components" in line_text return is_line @@ -160,7 +172,8 @@ def is_ecomp_start_line(line_text: str) -> bool: def is_lowdin_start_line(line_text: str) -> bool: """ - Returns True if the line_text is the start of a Lowdin population analysis in a JDFTx out file + Returns True if the line_text is the start of a Lowdin population analysis + in a JDFTx out file. Parameters ---------- @@ -170,7 +183,8 @@ def is_lowdin_start_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a Lowdin population analysis in a JDFTx out file + True if the line_text is the start of a Lowdin population analysis in a + JDFTx out file """ is_line = "#--- Lowdin population analysis ---" in line_text return is_line @@ -178,7 +192,8 @@ def is_lowdin_start_line(line_text: str) -> bool: def is_charges_line(line_text: str) -> bool: """ - Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis + Returns True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population analysis. Parameters ---------- @@ -188,14 +203,16 @@ def is_charges_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population + True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population """ is_line = "oxidation-state" in line_text return is_line def is_moments_line(line_text: str) -> bool: """ - Returns True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population analysis + Returns True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population analysis. Parameters ---------- @@ -205,7 +222,8 @@ def is_moments_line(line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is a line of text from a JDFTx out file corresponding to a Lowdin population + True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population """ is_line = "magnetic-moments" in line_text return is_line @@ -215,7 +233,8 @@ def is_moments_line(line_text: str) -> bool: @dataclass class JOutStructure(Structure): """ - A mutant of the pymatgen Structure class for flexiblity in holding JDFTx optimization data + A mutant of the pymatgen Structure class for flexiblity in holding JDFTx + optimization data """ iter_type: str = None @@ -275,16 +294,18 @@ def from_text_slice( Parameters ---------- text_slice: list[str] - A slice of text from a JDFTx out file corresponding to a single optimization step / SCF cycle + A slice of text from a JDFTx out file corresponding to a single + optimization step / SCF cycle eiter_type: str The type of electronic minimization step iter_type: str The type of optimization step emin_flag: str - The flag that indicates the start of a log message for a JDFTx optimization step + The flag that indicates the start of a log message for a JDFTx + optimization step """ - # instance = super.__init__(lattice=np.eye(3), species=[], coords=[], site_properties={}) - instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) + instance = cls(lattice=np.eye(3), + species=[], coords=[], site_properties={}) if iter_type not in ["IonicMinimize", "LatticeMinimize"]: iter_type = correct_iter_type(iter_type) instance.eiter_type = eiter_type @@ -296,12 +317,12 @@ def from_text_slice( for line_type in line_collections: sdict = line_collections[line_type] if sdict["collecting"]: - lines, collecting, collected = instance.collect_generic_line( + lines, getting, got = instance.collect_generic_line( line, sdict["lines"] ) sdict["lines"] = lines - sdict["collecting"] = collecting - sdict["collected"] = collected + sdict["collecting"] = getting + sdict["collected"] = got read_line = True break if not read_line: @@ -315,7 +336,8 @@ def from_text_slice( # Ecomponents needs to be parsed before emin to set etype instance.parse_ecomp_lines(line_collections["ecomp"]["lines"]) instance.parse_emin_lines(line_collections["emin"]["lines"]) - # Lattice must be parsed before posns/forces incase of direct coordinates + # Lattice must be parsed before posns/forces incase of direct + # coordinates instance.parse_lattice_lines(line_collections["lattice"]["lines"]) instance.parse_posns_lines(line_collections["posns"]["lines"]) instance.parse_forces_lines(line_collections["forces"]["lines"]) @@ -334,12 +356,14 @@ def from_text_slice( def init_line_collections(self) -> dict: # TODO: Move line_collections to be used as a class variable """ - Initializes a dictionary of line collections for each type of line in a JDFTx out file + Initializes a dictionary of line collections for each type of line in a + JDFTx out file Returns ------- line_collections: dict - A dictionary of line collections for each type of line in a JDFTx out file + A dictionary of line collections for each type of line in a JDFTx + out file """ line_collections = {} for line_type in self.line_types: @@ -353,7 +377,8 @@ def init_line_collections(self) -> dict: def is_emin_start_line(self, line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step Parameters ---------- @@ -363,7 +388,8 @@ def is_emin_start_line(self, line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = self.emin_flag in line_text return is_line @@ -371,7 +397,8 @@ def is_emin_start_line(self, line_text: str) -> bool: def is_opt_start_line(self, line_text: str) -> bool: """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + Returns True if the line_text is the start of a log message for a JDFTx + optimization step Parameters ---------- @@ -381,7 +408,8 @@ def is_opt_start_line(self, line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ is_line = f"{self.iter_type}:" in line_text and "Iter:" in line_text return is_line @@ -389,17 +417,20 @@ def is_opt_start_line(self, line_text: str) -> bool: def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: """ - Returns the type of energy from the electronic minimization data of a JDFTx out file + Returns the type of energy from the electronic minimization data of a + JDFTx out file Parameters ---------- emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the electronic minimization data + A list of lines of text from a JDFTx out file containing the + electronic minimization data Returns ------- etype: str - The type of energy from the electronic minimization data of a JDFTx out file + The type of energy from the electronic minimization data of a JDFTx + out file """ etype = None for line in emin_lines: @@ -413,27 +444,32 @@ def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: """ - Sets the type of energy from the electronic minimization data of a JDFTx out file + Sets the type of energy from the electronic minimization data of a + JDFTx out file Parameters ---------- emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the electronic minimization data + A list of lines of text from a JDFTx out file containing the + electronic minimization data """ self.etype = self.get_etype_from_emin_lines(emin_lines) if self.etype is None: raise ValueError( - "Could not determine energy type from electronic minimization data" + "Could not determine energy type from electronic minimization \ + data" ) def parse_emin_lines(self, emin_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + Parses the lines of text corresponding to the electronic minimization + data of a JDFTx out file Parameters ---------- emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the electronic minimization data + A list of lines of text from a JDFTx out file containing the + electronic minimization data """ if len(emin_lines): if self.etype is None: @@ -445,16 +481,19 @@ def parse_emin_lines(self, emin_lines: list[str]) -> None: def parse_lattice_lines(self, lattice_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the lattice vectors of a JDFTx out file + Parses the lines of text corresponding to the lattice vectors of a + JDFTx out file Parameters ---------- lattice_lines: list[str] - A list of lines of text from a JDFTx out file containing the lattice vectors + A list of lines of text from a JDFTx out file containing the + lattice vectors """ R = None if len(lattice_lines): - R = self._bracket_num_list_str_of_3x3_to_nparray(lattice_lines, i_start=2) + R = self._brkt_list_of_3x3_to_nparray(lattice_lines, + i_start=2) R = R.T * bohr_to_ang self.lattice = Lattice(R) @@ -462,39 +501,46 @@ def parse_lattice_lines(self, lattice_lines: list[str]) -> None: def parse_strain_lines(self, strain_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the strain tensor of a JDFTx out file + Parses the lines of text corresponding to the strain tensor of a + JDFTx out file Parameters ---------- strain_lines: list[str] - A list of lines of text from a JDFTx out file containing the strain tensor + A list of lines of text from a JDFTx out file containing the + strain tensor """ ST = None if len(strain_lines): - ST = self._bracket_num_list_str_of_3x3_to_nparray(strain_lines, i_start=1) + ST = self._brkt_list_of_3x3_to_nparray(strain_lines, + i_start=1) ST = ST.T * 1 # Conversion factor? self.strain = ST def parse_stress_lines(self, stress_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the stress tensor of a JDFTx out file + Parses the lines of text corresponding to the stress tensor of a + JDFTx out file Parameters ---------- stress_lines: list[str] - A list of lines of text from a JDFTx out file containing the stress tensor + A list of lines of text from a JDFTx out file containing the + stress tensor """ ST = None if len(stress_lines): - ST = self._bracket_num_list_str_of_3x3_to_nparray(stress_lines, i_start=1) + ST = self._brkt_list_of_3x3_to_nparray(stress_lines, + i_start=1) ST = ST.T * 1 # Conversion factor? self.stress = ST def parse_posns_lines(self, posns_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the positions of a JDFTx out file + Parses the lines of text corresponding to the positions of a + JDFTx out file Parameters ---------- @@ -502,7 +548,8 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: A list of lines of text from a JDFTx out file """ nAtoms = len(posns_lines) - 1 - coords_type = posns_lines[0].split("positions in")[1].strip().split()[0].strip() + coords_type = posns_lines[0].split("positions in")[1] + coords_type = coords_type.strip().split()[0].strip() posns = [] names = [] for i in range(nAtoms): @@ -517,13 +564,15 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: else: posns *= bohr_to_ang for i in range(nAtoms): - self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) + self.append(species=names[i], coords=posns[i], + coords_are_cartesian=True) def parse_forces_lines(self, forces_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the forces of a JDFTx out file + Parses the lines of text corresponding to the forces of a + JDFTx out file Parameters ---------- @@ -531,7 +580,8 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: A list of lines of text from a JDFTx out file containing the forces """ nAtoms = len(forces_lines) - 1 - coords_type = forces_lines[0].split("Forces in")[1].strip().split()[0].strip() + coords_type = forces_lines[0].split("Forces in")[1] + coords_type = coords_type.strip().split()[0].strip() forces = [] for i in range(nAtoms): line = forces_lines[i + 1] @@ -552,7 +602,8 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the energy components of a JDFTx out file + Parses the lines of text corresponding to the energy components of a + JDFTx out file Parameters ---------- @@ -574,7 +625,8 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: """ - Parses the lines of text corresponding to a Lowdin population analysis in a JDFTx out file + Parses the lines of text corresponding to a Lowdin population analysis + in a JDFTx out file Parameters ---------- @@ -614,7 +666,8 @@ def parse_lowdin_line( self, lowdin_line: str, lowdin_dict: dict[str, float] ) -> dict[str, float]: """ - Parses a line of text from a JDFTx out file corresponding to a Lowdin population analysis + Parses a line of text from a JDFTx out file corresponding to a + Lowdin population analysis Parameters ---------- @@ -654,7 +707,8 @@ def is_opt_conv_line(self, line_text: str) -> bool: def parse_opt_lines(self, opt_lines: list[str]) -> None: """ - Parses the lines of text corresponding to the optimization step of a JDFTx out file + Parses the lines of text corresponding to the optimization step of a + JDFTx out file Parameters ---------- @@ -687,8 +741,8 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: # I've had horrible experiences with storing functions in dictionaries # in the past """ - Returns True if the line_text is the start of a section of the JDFTx out file - corresponding to the line_type + Returns True if the line_text is the start of a section of the + JDFTx out file corresponding to the line_type Parameters ---------- @@ -700,7 +754,8 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a section of the JDFTx out file + True if the line_text is the start of a section of the + JDFTx out file """ if line_type == "lowdin": return is_lowdin_start_line(line_text) @@ -726,8 +781,8 @@ def collect_generic_line( self, line_text: str, generic_lines: list[str] ) -> tuple[list[str], bool, bool]: """ - Collects a line of text into a list of lines if the line is not empty, and otherwise - updates the collecting and collected flags + Collects a line of text into a list of lines if the line is not empty, + and otherwise updates the collecting and collected flags Parameters ---------- @@ -754,7 +809,7 @@ def collect_generic_line( generic_lines.append(line_text) return generic_lines, collecting, collected - def _bracket_num_list_str_of_3_to_nparray(self, line: str) -> np.ndarray: + def _brkt_list_of_3_to_nparray(self, line: str) -> np.ndarray: """ Converts a string of the form "[ x y z ]" to a 3x1 numpy array @@ -765,7 +820,7 @@ def _bracket_num_list_str_of_3_to_nparray(self, line: str) -> np.ndarray: """ return np.array([float(x) for x in line.split()[1:-1]]) - def _bracket_num_list_str_of_3x3_to_nparray( + def _brkt_list_of_3x3_to_nparray( self, lines: list[str], i_start=0 ) -> np.ndarray: """ @@ -785,7 +840,7 @@ def _bracket_num_list_str_of_3x3_to_nparray( """ out = np.zeros([3, 3]) for i in range(3): - out[i, :] += self._bracket_num_list_str_of_3_to_nparray(lines[i + i_start]) + out[i, :] += self._brkt_list_of_3_to_nparray(lines[i + i_start]) return out From e1609fc9498a410663aa379f93fa7dbf12917452 Mon Sep 17 00:00:00 2001 From: Jacob Clary <35705356+jacobclary@users.noreply.github.com> Date: Thu, 12 Sep 2024 08:27:58 -0600 Subject: [PATCH 123/203] temporary fix for initial-magnetic-moments tag --- .../jdftx/io/JDFTXInfile_master_format.py | 4 +- src/atomate2/jdftx/io/example-read.py | 7 +++- src/atomate2/jdftx/io/generic_tags.py | 39 +++++++++++++++++-- src/atomate2/jdftx/io/input-simple1.in | 3 +- 4 files changed, 44 insertions(+), 9 deletions(-) diff --git a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py index 9812d86914..4d2364e126 100644 --- a/src/atomate2/jdftx/io/JDFTXInfile_master_format.py +++ b/src/atomate2/jdftx/io/JDFTXInfile_master_format.py @@ -1,7 +1,7 @@ from copy import deepcopy from os import write -from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, BoolTagContainer, DumpTagContainer +from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, BoolTagContainer, DumpTagContainer, InitMagMomTag JDFTXDumpFreqOptions = [ "Electronic", "End", "Fluid", "Gummel", "Init", "Ionic" @@ -384,7 +384,7 @@ ), "elec-n-bands": IntTag(), "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", "z-spin"]), - #'initial-magnetic-moments': StructureDeferredTagContainer(), + 'initial-magnetic-moments': InitMagMomTag(), "elec-initial-magnetization": TagContainer( subtags={ "M": FloatTag(write_tagname=False, optional=False), diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py index 1b9e982cbe..ab01412fd8 100644 --- a/src/atomate2/jdftx/io/example-read.py +++ b/src/atomate2/jdftx/io/example-read.py @@ -6,6 +6,7 @@ from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile + # read file example p = pathlib.Path(__file__) filename = p.parents[0] / pathlib.Path("input-simple1.in") @@ -15,6 +16,7 @@ print("===============================================================") + # strict dictionary initialization example lattice = np.array( [ @@ -58,7 +60,8 @@ "elec-n-bands": 20, "elec-ex-corr": "gga-PBE", "dump-name": "jdft.$VAR", - "dump": {"freq": "End", "var": "State"}, # TODO add support for dump lists + #"dump": {"freq": "End", "var": "State"}, # TODO add support for dump lists + "initial-magnetic-moments": "C 0.1 0.2 O 0.6", } jin2 = JDFTXInfile.from_dict(water_tagdict) print(jin2) @@ -98,7 +101,7 @@ "elec-n-bands": 20, "elec-ex-corr": "gga-PBE", "dump-name": "jdft.$VAR", - "dump": {"freq": "End", "var": "State"}, + #"dump": {"freq": "End", "var": "State"}, } jin3A = JDFTXInfile.from_dict(water_tagdict) jin3B = JDFTXInfile.from_dict(struc_dict) diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index a513bbff2c..dea09d59cf 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -239,6 +239,37 @@ def write(self, tag: str, value) -> str: def get_token_len(self) -> int: return self._get_token_len() +@dataclass(kw_only=True) +class InitMagMomTag(AbstractTag): + # temporary fix to allow use of initial-magnetic-moments tag + # requires the user to set magnetic moments as a string with no extra validation + # processes input files as simply a string variable with no extra type conversion + + # the formatting of this tag's value depends on the species labels in the ion tags + # these species labels are not necessarily element symbols + # there are also multiple types of formatting options of the spins + # most robustly, this should be a MultiFormatTag, with each option + # being a StructureDeferredTag, because this tag needs to know the + # results of reading in the structure before being able to robustly + # parse the value of this tag + def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: + return self._validate_value_type( + str, tag, value, try_auto_type_fix=try_auto_type_fix + ) + + def read(self, tag: str, value: str) -> str: + try: + value = str(value) + except: + raise ValueError(f"Could not set '{value}' to a str for {tag}!") + return value + + def write(self, tag: str, value) -> str: + return self._write(tag, value) + + def get_token_len(self) -> int: + return self._get_token_len() + @dataclass(kw_only=True) class TagContainer(AbstractTag): @@ -530,10 +561,10 @@ def get_dict_representation(self, tag: str, value: list) -> dict: return value # no conversion needed string_value = self._make_dict(tag, value) return self.read(tag, string_value) - - + + @dataclass(kw_only=True) class StructureDeferredTagContainer(TagContainer): @@ -637,7 +668,7 @@ def write(self, tag: str, value) -> str: format_index, _ = self._determine_format_option(tag, value) # print(f'using index of {format_index}') return self.format_options[format_index]._write(tag, value) - + @dataclass class BoolTagContainer(TagContainer): @@ -669,7 +700,7 @@ class DumpTagContainer(TagContainer): def read(self, tag: str, value: str) -> dict: value = value.split() - tempdict = {} + tempdict = {} # Each subtag is a freq, which will be a BoolTagContainer for subtag, subtag_type in self.subtags.items(): if subtag in value: diff --git a/src/atomate2/jdftx/io/input-simple1.in b/src/atomate2/jdftx/io/input-simple1.in index 3f069b8163..b61c7169cd 100644 --- a/src/atomate2/jdftx/io/input-simple1.in +++ b/src/atomate2/jdftx/io/input-simple1.in @@ -11,10 +11,11 @@ elec-n-bands 34 converge-empty-states yes #elec-ex-corr gga-PBE +initial-magnetic-moments C 0.5 0.2 0.3 O 0.1 myAtomLabel 0.4 dump-only dump End State -dump End eigenvals +#dump End eigenvals lattice \ 10 0.5 0 \ From 5e08d8ffad3f09a32e47e6c958e844538edd758d Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 12:00:24 -0600 Subject: [PATCH 124/203] pre-commit changes on schemas --- src/atomate2/jdftx/schemas/README.md | 6 - src/atomate2/jdftx/schemas/__init__.py | 0 src/atomate2/jdftx/schemas/calculation.py | 334 +++++----------------- src/atomate2/jdftx/schemas/enums.py | 22 ++ src/atomate2/jdftx/schemas/task.py | 181 +++--------- 5 files changed, 124 insertions(+), 419 deletions(-) delete mode 100644 src/atomate2/jdftx/schemas/README.md create mode 100644 src/atomate2/jdftx/schemas/__init__.py create mode 100644 src/atomate2/jdftx/schemas/enums.py diff --git a/src/atomate2/jdftx/schemas/README.md b/src/atomate2/jdftx/schemas/README.md deleted file mode 100644 index ee62dd81ed..0000000000 --- a/src/atomate2/jdftx/schemas/README.md +++ /dev/null @@ -1,6 +0,0 @@ -# JDFTx emmet scipts - -jdftx_tasks.py should eventually be migrated to emmet.core.jdft_tasks.py. -core/jdftx/calculation.py should follow the same path in the emmet repo - -It is being kept here for deployment speed. diff --git a/src/atomate2/jdftx/schemas/__init__.py b/src/atomate2/jdftx/schemas/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 6bbac02595..591b9cf755 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -3,76 +3,33 @@ # mypy: ignore-errors import logging -import re -import warnings -from collections import OrderedDict -from datetime import datetime +from dataclasses import asdict from pathlib import Path -from typing import Any, Dict, List, Optional, Union +from typing import Optional, Union -import numpy as np -from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType -from emmet.core.qchem.calc_types.calc_types import BASIS_SETS, FUNCTIONALS +from pydantic import BaseModel, Field +from pymatgen.core.structure import Structure - -# from emmet.core.qchem.calc_types.em_utils import ( -# level_of_theory, -# task_type, -# calc_type, -# ) -from pydantic import BaseModel, ConfigDict, Field, field_validator -from pymatgen.core.structure import Molecule, Structure -from pymatgen.io.qchem.inputs import QCInput -from pymatgen.io.qchem.outputs import QCOutput - -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile, JDFTXStructure +from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from emmet.core.utils import ValueEnum - +from atomate2.jdftx.schemas.enums import CalcType, TaskType -functional_synonyms = { - "b97mv": "b97m-v", - "b97mrv": "b97m-rv", - "wb97xd": "wb97x-d", - "wb97xd3": "wb97x-d3", - "wb97xv": "wb97x-v", - "wb97mv": "wb97m-v", -} - -smd_synonyms = { - "DIELECTRIC=7,230;N=1,410;ALPHA=0,000;BETA=0,859;GAMMA=36,830;PHI=0,000;PSI=0,000": "diglyme", - "DIELECTRIC=18,500;N=1,415;ALPHA=0,000;BETA=0,735;GAMMA=20,200;PHI=0,000;PSI=0,000": "3:7 EC:EMC", -} - -__author__ = "Rishabh D. Guha " +__author__ = "Cooper Tezak " logger = logging.getLogger(__name__) -# class QChemObject(ValueEnum): -# Not sure but can we have something like GRAD and HESS -# as QChem data objects - - -class JDFTxStatus(ValueEnum): - """ - JDFTx Calculation State - """ - - SUCCESS = "successful" - FAILED = "unsuccessful" class CalculationInput(BaseModel): - """ - Document defining JDFTx calculation inputs. - """ + """Document defining JDFTx calculation inputs.""" + + # TODO Break out parameters into more explicit dataclass + # fields. + # Waiting on parsers to be finished. structure: Structure = Field( None, description="input structure to JDFTx calcualtion" ) - parameters: Dict = Field( - None, description="input tags in JDFTx in file" - ) - + parameters: dict = Field(None, description="input tags in JDFTx in file") @classmethod def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": @@ -98,16 +55,19 @@ def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": class CalculationOutput(BaseModel): """Document defining JDFTx calculation outputs.""" + # TODO Break out jdftxoutput into more dataclass fields instead of lumping + # everything into parameters. + # Waiting on parsers to be finished. + structure: Optional[Structure] = Field( None, description="optimized geometry of the structure after calculation", ) - parameters: Optional[Dict] = Field( #TODO currently (I think) redundant with structure in these parameters + parameters: Optional[dict] = Field( None, description="Calculation input parameters", ) - @classmethod def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": """ @@ -124,12 +84,19 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": The output document. """ optimized_structure = jdftxoutput.structure - electronic_output = jdftxoutput.electronic_output - + # jstrucs = jdftxoutput.jstrucs + # TODO write method on JoutStructures to get trajectory + # and handle optional storing of trajectory + jsettings_fluid = jdftxoutput.jsettings_fluid + jsettings_electronic = jdftxoutput.jsettings_electronic + jsettings_lattice = jdftxoutput.jsettings_lattice + jsettings_ionic = jdftxoutput.jsettings_ionic return cls( structure=optimized_structure, - Ecomponents=jdftxoutput.Ecomponents, - **electronic_output, + **asdict(jsettings_fluid), + **asdict(jsettings_electronic), + **asdict(jsettings_lattice), + **asdict(jsettings_ionic), ) @@ -144,18 +111,19 @@ class Calculation(BaseModel): None, description="The JDFTx calculation output document" ) - #TODO implement these after parser is complete + # TODO implement these after parser is complete # task_name: str = Field( # None, # description="Name of task given by custodian (e.g. opt1, opt2, freq1, freq2)", # ) # task_type: TaskType = Field( # None, - # description="Calculation task type like Single Point, Geometry Optimization. Frequency...", + # description="Calculation task type like Single Point, + # Geometry Optimization, Frequency...", # ) # calc_type: Union[CalcType, str] = Field( # None, - # description="Combination dict of LOT + TaskType: B97-D/6-31g*/VACUUM Geometry Optimization", + # description="Combination of calc type and task type", # ) # completed_at: str = Field( # None, description="Timestamp for when the calculation was completed" @@ -163,10 +131,13 @@ class Calculation(BaseModel): # has_jdftx_completed: Union[JDFTxStatus, bool] = Field( # None, description="Whether JDFTx calculated the calculation successfully" # ) - # We'll only need this if we are using Custodian to do error handling and calculation resubmission - # output_file_paths: Dict[str, Union[str, Path, Dict[s tr, Path]]] = Field( + # We'll only need this if we are using Custodian + # to do error handling and calculation resubmission, which + # will create additional files and paths + # output_file_paths: dict[str, Union[str, Path, dict[s tr, Path]]] = Field( # None, - # description="Paths (relative to dir_name) of the QChem output files associated with this calculation", + # description="Paths (relative to dir_name) of the + # JDFTx output files associated with this calculation", # ) @classmethod @@ -175,8 +146,8 @@ def from_files( dir_name: Union[Path, str], jdftxinput_file: Union[Path, str], jdftxoutput_file: Union[Path, str], - jdftxinput_kwargs: Optional[Dict] = None, - jdftxoutput_kwargs: Optional[Dict] = None, + jdftxinput_kwargs: Optional[dict] = None, + jdftxoutput_kwargs: Optional[dict] = None, # task_name # do we need task names? These are created by Custodian ) -> "Calculation": """ @@ -191,9 +162,11 @@ def from_files( jdftxoutput_file Path to the JDFTx out file relative to dir_name. jdftxinput_kwargs - Additional keyword arguments that will be passed to the :obj:`.JDFTXInFile.from_file` method + Additional keyword arguments that will be passed to the + :obj:`.JDFTXInFile.from_file` method jdftxoutput_kwargs - Additional keyword arguments that will be passed to the :obj:`.JDFTXOutFile.from_file` method + Additional keyword arguments that will be passed to the + :obj:`.JDFTXOutFile.from_file` method Returns ------- @@ -227,8 +200,7 @@ def from_files( dir_name=str(dir_name), input=input_doc, output=output_doc, - - #TODO implement these methods if we want them + # TODO implement these methods if we want them # jdftx_version=qcoutput.data["version"], # has_jdftx_completed=has_qchem_completed, # completed_at=completed_at, @@ -237,198 +209,35 @@ def from_files( # task_name= ) -def level_of_theory( - parameters: CalculationInput, validate_lot: bool = True -) -> LevelOfTheory: - """ - - Returns the level of theory for a calculation, - based on the input parameters given to Q-Chem - - Args: - parameters: Dict of Q-Chem input parameters - - """ - funct_raw = parameters.rem.get("method") - basis_raw = parameters.rem.get("basis") - - if funct_raw is None or basis_raw is None: - raise ValueError( - 'Method and basis must be included in "rem" section ' "of parameters!" - ) - - disp_corr = parameters.rem.get("dft_d") - - if disp_corr is None: - funct_lower = funct_raw.lower() - funct_lower = functional_synonyms.get(funct_lower, funct_lower) - else: - # Replace Q-Chem terms for D3 tails with more common expressions - disp_corr = disp_corr.replace("_bj", "(bj)").replace("_zero", "(0)") - funct_lower = f"{funct_raw}-{disp_corr}" - - basis_lower = basis_raw.lower() - - solvent_method = parameters.rem.get("solvent_method", "").lower() - - if solvent_method == "": - solvation = "VACUUM" - elif solvent_method in ["pcm", "cosmo"]: - solvation = "PCM" - # TODO: Add this once added into pymatgen and atomate - # elif solvent_method == "isosvp": - # if parameters.get("svp", {}).get("idefesr", 0): - # solvation = "CMIRS" - # else: - # solvation = "ISOSVP" - elif solvent_method == "smd": - solvation = "SMD" - else: - raise ValueError(f"Unexpected implicit solvent method {solvent_method}!") - - if validate_lot: - functional = [f for f in FUNCTIONALS if f.lower() == funct_lower] - if not functional: - raise ValueError(f"Unexpected functional {funct_lower}!") - - functional = functional[0] - - basis = [b for b in BASIS_SETS if b.lower() == basis_lower] - if not basis: - raise ValueError(f"Unexpected basis set {basis_lower}!") - - basis = basis[0] - - lot = f"{functional}/{basis}/{solvation}" - - return LevelOfTheory(lot) - else: - warnings.warn( - "User has turned the validate flag off." - "This can have downstream effects if the chosen functional and basis " - "is not in the available sets of MP employed functionals and the user" - "wants to include the TaskDoc in the MP infrastructure." - "Users should ignore this warning if their objective is just to create TaskDocs", - UserWarning, - stacklevel=2, - ) - functional = funct_lower - basis = basis_lower - lot = f"{functional}/{basis}/{solvation}" - - return lot - - -def solvent( - parameters: CalculationInput, - validate_lot: bool = True, - custom_smd: Optional[str] = None, -) -> str: - """ - Returns the solvent used for this calculation. - Args: - parameters: Dict of Q-Chem input parameters - custom_smd: (Optional) string representing SMD parameters for a - non-standard solvent - """ - lot = level_of_theory(parameters, validate_lot=validate_lot) - if validate_lot: - solvation = lot.value.split("/")[-1] - else: - solvation = lot.split("/")[-1] - - if solvation == "PCM": - # dielectric = float(parameters.get("solvent", {}).get("dielectric", 78.39)) - # dielectric = float(parameters.get("solvent", {})) - # dielectric = getattr(parameters, "solvent", None) - # dielectric_string = f"{dielectric.get('dielectric', '0.0'):.2f}".replace(".", ",") - dielectric_string = getattr(parameters, "solvent", None) - return f"DIELECTRIC= {dielectric_string}" - # TODO: Add this once added into pymatgen and atomate - # elif solvation == "ISOSVP": - # dielectric = float(parameters.get("svp", {}).get("dielst", 78.39)) - # rho = float(parameters.get("svp", {}).get("rhoiso", 0.001)) - # return f"DIELECTRIC={round(dielectric, 2)},RHO={round(rho, 4)}" - # elif solvation == "CMIRS": - # dielectric = float(parameters.get("svp", {}).get("dielst", 78.39)) - # rho = float(parameters.get("svp", {}).get("rhoiso", 0.001)) - # a = parameters.get("pcm_nonels", {}).get("a") - # b = parameters.get("pcm_nonels", {}).get("b") - # c = parameters.get("pcm_nonels", {}).get("c") - # d = parameters.get("pcm_nonels", {}).get("d") - # solvrho = parameters.get("pcm_nonels", {}).get("solvrho") - # gamma = parameters.get("pcm_nonels", {}).get("gamma") - # - # string = f"DIELECTRIC={round(dielectric, 2)},RHO={round(rho, 4)}" - # for name, (piece, digits) in {"A": (a, 6), "B": (b, 6), "C": (c, 1), "D": (d, 3), - # "SOLVRHO": (solvrho, 2), "GAMMA": (gamma, 1)}.items(): - # if piece is None: - # piecestring = "NONE" - # else: - # piecestring = f"{name}={round(float(piece), digits)}" - # string += "," + piecestring - # return string - elif solvation == "SMD": - solvent = parameters.smx.get("solvent", "water") - if solvent == "other": - if custom_smd is None: - raise ValueError( - "SMD calculation with solvent=other requires custom_smd!" - ) - - names = ["DIELECTRIC", "N", "ALPHA", "BETA", "GAMMA", "PHI", "PSI"] - numbers = [float(x) for x in custom_smd.split(",")] - - string = "" - for name, number in zip(names, numbers): - string += f"{name}={number:.3f};" - return string.rstrip(",").rstrip(";").replace(".", ",") - else: - return f"SOLVENT={solvent.upper()}" - else: - return "NONE" - - -def lot_solvent_string( - parameters: CalculationInput, - validate_lot: bool = True, - custom_smd: Optional[str] = None, -) -> str: - """ - Returns a string representation of the level of theory and solvent used for this calculation. +# def solvent( +# parameters: CalculationInput, +# validate_lot: bool = True, +# custom_smd: Optional[str] = None, +# ) -> str: +# """ +# Return the solvent used for this calculation. - Args: - parameters: Dict of Q-Chem input parameters - custom_smd: (Optional) string representing SMD parameters for a - non-standard solvent - """ - if validate_lot: - lot = level_of_theory(parameters, validate_lot=validate_lot).value - else: - lot = level_of_theory(parameters, validate_lot=validate_lot) - solv = solvent(parameters, custom_smd=custom_smd, validate_lot=validate_lot) - return f"{lot}({solv})" +# Args: +# parameters: dict of Q-Chem input parameters +# custom_smd: (Optional) string representing SMD parameters for a +# non-standard solvent +# """ + # TODO adapt this for JDFTx def task_type( - parameters: CalculationInput, special_run_type: Optional[str] = None + parameters: CalculationInput, ) -> TaskType: - if special_run_type == "frequency_flattener": - return TaskType("Frequency Flattening Geometry Optimization") - elif special_run_type == "ts_frequency_flattener": - return TaskType("Frequency Flattening Transition State Geometry Optimization") - + """Return TaskType for JDFTx calculation.""" if parameters.job_type == "sp": return TaskType("Single Point") - elif parameters.job_type == "force": - return TaskType("Force") - elif parameters.job_type == "opt": + if parameters.job_type == "opt": return TaskType("Geometry Optimization") - elif parameters.job_type == "ts": - return TaskType("Transition State Geometry Optimization") - elif parameters.job_type == "freq": - return TaskType("Frequency Analysis") + if parameters.job_type == "freq": + return TaskType("Frequency") + if parameters.job_type == "md": + return TaskType("Molecular Dynamics") return TaskType("Unknown") @@ -439,15 +248,10 @@ def calc_type( special_run_type: Optional[str] = None, ) -> CalcType: """ - Determines the calc type + Determine the calc type. Args: parameters: CalculationInput parameters """ - tt = task_type(parameters, special_run_type=special_run_type).value - if validate_lot: - rt = level_of_theory(parameters, validate_lot=validate_lot).value - return CalcType(f"{rt} {tt}") - else: - rt = level_of_theory(parameters, validate_lot=validate_lot) - return str(f"{rt} {tt}") + pass + # TODO implement this diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py new file mode 100644 index 0000000000..403324bc6a --- /dev/null +++ b/src/atomate2/jdftx/schemas/enums.py @@ -0,0 +1,22 @@ +"""Enums for constants across JDFTx schemas.""" + +from emmet.core.utils import ValueEnum + +class JDFTxStatus(ValueEnum): + """JDFTx Calculation State.""" + SUCCESS = "successful" + FAILED = "unsuccessful" + +class CalcType(ValueEnum): + """JDFTx calculation type.""" + PBE_CANDLE = "PBE CANDLE" + PBE_VACUUM = "PBE Vacuum" + PBE_SALSA = "PBE SaLSA" + PBE_GLSSA13 = "PBE GLSSA13" + +class TaskType(ValueEnum): + """JDFTx task type.""" + SINGLEPOINT = "Single Point" + GEOMOPT = "Geometry Optimization" + FREQ = "Frequency" + DYNAMICS = "Molecular Dynamics" \ No newline at end of file diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 4eaeb80e1a..965a11df40 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -1,151 +1,40 @@ # mypy: ignore-errors -"""Core definition of a JDFTx Task Document""" +"""Core definition of a JDFTx Task Document.""" import logging -import re -from collections import OrderedDict from pathlib import Path -from typing import Any, Dict, List, Optional, Type, TypeVar, Union -from pymatgen.core import Structure -from custodian.qchem.jobs import QCJob -from emmet.core.qchem.calc_types import CalcType, LevelOfTheory, TaskType -from atomate2.jdftx.schemas.calculation import Calculation, CalculationInput, CalculationOutput +from typing import Any, Optional, TypeVar, Union, type + +from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR from emmet.core.structure import StructureMetadata from monty.serialization import loadfn from pydantic import BaseModel, Field +from pymatgen.core import Structure -from atomate2.jdftx.schemas.calculation import JDFTxStatus +from atomate2.jdftx.schemas.calculation import ( + Calculation, + CalculationInput, + CalculationOutput, +) +from atomate2.jdftx.schemas.enums import JDFTxStatus from atomate2.utils.datetime import datetime_str -__author__ = ( - "Cooper Tezak " -) +__author__ = "Cooper Tezak " logger = logging.getLogger(__name__) _T = TypeVar("_T", bound="TaskDoc") # _DERIVATIVE_FILES = ("GRAD", "HESS") -class OutputDoc(BaseModel): - initial_structure: Structure = Field(None, description="Input Structure object") - optimized_structure: Optional[Structure] = Field( - None, description="Optimized Structure object" - ) - mulliken: Optional[List[Any]] = Field( - None, description="Mulliken atomic partial charges and partial spins" - ) - resp: Optional[Union[List[float], List[Any]]] = Field( - None, - description="Restrained Electrostatic Potential (RESP) atomic partial charges", - ) - nbo: Optional[Dict[str, Any]] = Field( - None, description="Natural Bonding Orbital (NBO) output" - ) - - frequencies: Optional[Union[Dict[str, Any], List]] = Field( - None, - description="The list of calculated frequencies if job type is freq (units: cm^-1)", - ) - - frequency_modes: Optional[Union[List, str]] = Field( - None, - description="The list of calculated frequency mode vectors if job type is freq", - ) - - @classmethod - def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "OutputDoc": - """ - Create a summary of QChem calculation outputs from a QChem calculation document. - - Parameters - ---------- - calc_doc - A QChem calculation document. - kwargs - Any other additional keyword arguments - - Returns - ------- - OutputDoc - The calculation output summary - """ - return cls( - initial_molecule=calc_doc.input.initial_molecule, - optimized_molecule=calc_doc.output.optimized_molecule, - # species_hash = self.species_hash, #The three entries post this needs to be checked again - # coord_hash = self.coord_hash, - # last_updated = self.last_updated, - final_energy=calc_doc.output.final_energy, - dipoles=calc_doc.output.dipoles, - enthalpy=calc_doc.output.enthalpy, - entropy=calc_doc.output.entropy, - mulliken=calc_doc.output.mulliken, - resp=calc_doc.output.resp, - nbo=calc_doc.output.nbo_data, - frequencies=calc_doc.output.frequencies, - frequency_modes=calc_doc.output.frequency_modes, - ) - - -class InputDoc(BaseModel): - structure: Structure = Field( - None, - title="Input Structure", - description="Input molecule and calc details for the QChem calculation", - ) - - parameters: Optional[Dict] = Field( - None, - description="JDFTx calculation parameters", - ) - - - @classmethod - def from_qchem_calc_doc(cls, calc_doc: Calculation) -> "InputDoc": - """ - Create qchem calculation input summary from a qchem calculation document. - - Parameters - ---------- - calc_doc - A QChem calculation document. - - Returns - ------- - InputDoc - A summary of the input molecule and corresponding calculation parameters - """ - try: - lot_val = calc_doc.level_of_theory.value - except AttributeError: - lot_val = calc_doc.level_of_theory - - try: - ct_val = calc_doc.calc_type.value - except AttributeError: - ct_val = calc_doc.calc_type - # TODO : modify this to get the different variables from the task doc. - return cls( - initial_molecule=calc_doc.input.initial_molecule, - rem=calc_doc.input.rem, - level_of_theory=lot_val, - task_type=calc_doc.task_type.value, - tags=calc_doc.input.tags, - solvation_lot_info=calc_doc.solvation_lot_info, - # special_run_type = calc_doc.input.special_run_type, - # smiles = calc_doc.input.smiles, - calc_type=ct_val, - ) - class CustodianDoc(BaseModel): - corrections: Optional[List[Any]] = Field( + corrections: Optional[list[Any]] = Field( None, title="Custodian Corrections", - description="List of custodian correction data for calculation.", + description="list of custodian correction data for calculation.", ) - job: Optional[Union[Dict[str, Any], QCJob]] = Field( + job: Optional[Union[dict[str, Any], JDFTxJob]] = Field( None, title="Custodian Job Data", description="Job data logged by custodian.", @@ -185,19 +74,18 @@ class TaskDoc(StructureMetadata): # implemented in VASP and Qchem. Do we need this? # it keeps a list of all calculations in a given task. - # calcs_reversed: Optional[List[Calculation]] = Field( + # calcs_reversed: Optional[list[Calculation]] = Field( # None, # title="Calcs reversed data", # description="Detailed data for each JDFTx calculation contributing to the task document.", # ) - @classmethod def from_directory( - cls: Type[_T], + cls: type[_T], dir_name: Union[Path, str], store_additional_json: bool = True, - additional_fields: Dict[str, Any] = None, + additional_fields: dict[str, Any] = None, **jdftx_calculation_kwargs, ) -> _T: """ @@ -210,7 +98,7 @@ def from_directory( store_additional_json Whether to store additional json files in the calculation directory. additional_fields - Dictionary of additional fields to add to output document. + dictionary of additional fields to add to output document. **qchem_calculation_kwargs Additional parsing options that will be passed to the :obj:`.Calculation.from_qchem_files` function. @@ -227,8 +115,8 @@ def from_directory( calc_doc = Calculation.from_files( dir_name=dir_name, jdftxinput_file="inputs.in", - jdftxoutput_file="output.out" - ) + jdftxoutput_file="output.out", + ) # task_files = _find_qchem_files(dir_name) # if len(task_files) == 0: @@ -249,9 +137,9 @@ def from_directory( # **qchem_calculation_kwargs, # ) # calcs_reversed.append(calc_doc) - # all_qchem_objects.append(qchem_objects) + # all_qchem_objects.append(qchem_objects) - # Lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match + # lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match # calcs_reversed.reverse() # all_qchem_objects.reverse() @@ -285,7 +173,7 @@ def from_directory( meta_structure=calc_doc.output.structure, dir_name=dir_name, calc_outputs=calc_doc.output, - calc_inputs=calc_doc.input + calc_inputs=calc_doc.input, # task_type= # state=_get_state() ) @@ -295,8 +183,8 @@ def from_directory( @staticmethod def get_entry( - calcs_reversed: List[Calculation], task_id: Optional[str] = None - ) -> Dict: + calcs_reversed: list[Calculation], task_id: Optional[str] = None + ) -> dict: """ Get a computed entry from a list of QChem calculation documents. @@ -309,7 +197,7 @@ def get_entry( Returns ------- - Dict + dict A dict of computed entries """ entry_dict = { @@ -367,7 +255,7 @@ def get_uri(dir_name: Union[str, Path]) -> str: return f"{hostname}:{fullpath}" -def _parse_custodian(dir_name: Path) -> Optional[Dict]: +def _parse_custodian(dir_name: Path) -> Optional[dict]: """ Parse custodian.json file. @@ -381,7 +269,7 @@ def _parse_custodian(dir_name: Path) -> Optional[Dict]: Returns ------- - Optional[Dict] + Optional[dict] The information parsed from custodian.json file. """ filenames = tuple(dir_name.glob("custodian.json*")) @@ -392,7 +280,7 @@ def _parse_custodian(dir_name: Path) -> Optional[Dict]: def _parse_orig_inputs( dir_name: Path, -) -> Dict[str, Any]: +) -> dict[str, Any]: """ Parse original input files. @@ -406,7 +294,7 @@ def _parse_orig_inputs( Returns ------- - Dict[str, Any] + dict[str, Any] The original molecule, rem, solvent and other data. """ orig_inputs = {} @@ -418,7 +306,7 @@ def _parse_orig_inputs( return orig_inputs -def _parse_additional_json(dir_name: Path) -> Dict[str, Any]: +def _parse_additional_json(dir_name: Path) -> dict[str, Any]: """Parse additional json files in the directory.""" additional_json = {} for filename in dir_name.glob("*.json*"): @@ -434,7 +322,4 @@ def _get_state(calc: Calculation) -> JDFTxStatus: """Get state from calculation document of JDFTx task.""" if calc.has_jdftx_completed: return JDFTxStatus.SUCCESS - else: - return JDFTxStatus.FAILED - - + return JDFTxStatus.FAILED From 0f4b1baee48f501229b86973b8692340ae4074c4 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 13:07:24 -0600 Subject: [PATCH 125/203] more minor schema changes --- src/atomate2/jdftx/schemas/calculation.py | 24 +++--- src/atomate2/jdftx/schemas/enums.py | 8 +- src/atomate2/jdftx/schemas/task.py | 95 +---------------------- 3 files changed, 22 insertions(+), 105 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 591b9cf755..b9b1fa3d70 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -242,16 +242,16 @@ def task_type( return TaskType("Unknown") -def calc_type( - parameters: CalculationInput, - validate_lot: bool = True, - special_run_type: Optional[str] = None, -) -> CalcType: - """ - Determine the calc type. - - Args: - parameters: CalculationInput parameters - """ - pass +# def calc_type( +# parameters: CalculationInput, +# validate_lot: bool = True, +# special_run_type: Optional[str] = None, +# ) -> CalcType: +# """ +# Determine the calc type. + +# Args: +# parameters: CalculationInput parameters +# """ +# pass # TODO implement this diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py index 403324bc6a..4114be7c2a 100644 --- a/src/atomate2/jdftx/schemas/enums.py +++ b/src/atomate2/jdftx/schemas/enums.py @@ -2,21 +2,27 @@ from emmet.core.utils import ValueEnum + class JDFTxStatus(ValueEnum): """JDFTx Calculation State.""" + SUCCESS = "successful" FAILED = "unsuccessful" + class CalcType(ValueEnum): """JDFTx calculation type.""" + PBE_CANDLE = "PBE CANDLE" PBE_VACUUM = "PBE Vacuum" PBE_SALSA = "PBE SaLSA" PBE_GLSSA13 = "PBE GLSSA13" + class TaskType(ValueEnum): """JDFTx task type.""" + SINGLEPOINT = "Single Point" GEOMOPT = "Geometry Optimization" FREQ = "Frequency" - DYNAMICS = "Molecular Dynamics" \ No newline at end of file + DYNAMICS = "Molecular Dynamics" diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 965a11df40..553c95e5b3 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -6,18 +6,17 @@ from pathlib import Path from typing import Any, Optional, TypeVar, Union, type -from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR +from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR from emmet.core.structure import StructureMetadata from monty.serialization import loadfn from pydantic import BaseModel, Field -from pymatgen.core import Structure from atomate2.jdftx.schemas.calculation import ( Calculation, CalculationInput, CalculationOutput, ) -from atomate2.jdftx.schemas.enums import JDFTxStatus +from atomate2.jdftx.schemas.enums import JDFTxStatus, TaskType, CalcType from atomate2.utils.datetime import datetime_str __author__ = "Cooper Tezak " @@ -42,9 +41,7 @@ class CustodianDoc(BaseModel): class TaskDoc(StructureMetadata): - """ - Calculation-level details about JDFTx calculations - """ + """Calculation-level details about JDFTx calculations.""" dir_name: Optional[Union[str, Path]] = Field( None, description="The directory for this JDFTx task" @@ -181,53 +178,6 @@ def from_directory( doc = doc.model_copy(update=additional_fields) return doc - @staticmethod - def get_entry( - calcs_reversed: list[Calculation], task_id: Optional[str] = None - ) -> dict: - """ - Get a computed entry from a list of QChem calculation documents. - - Parameters - ---------- - calcs_reversed - A list of QChem calculation documents in reverse order. - task_id - The job identifier - - Returns - ------- - dict - A dict of computed entries - """ - entry_dict = { - "entry_id": task_id, - "task_id": task_id, - "charge": calcs_reversed[0].output.molecule.charge, - "spin_multiplicity": calcs_reversed[0].output.molecule.spin_multiplicity, - "level_of_theory": calcs_reversed[-1].input.level_of_theory, - "solvent": calcs_reversed[-1].input.solv_spec, - "lot_solvent": calcs_reversed[-1].input.lot_solv_combo, - "custom_smd": calcs_reversed[-1].input.custom_smd, - "task_type": calcs_reversed[-1].input.task_spec, - "calc_type": calcs_reversed[-1].input.calc_spec, - "tags": calcs_reversed[-1].input.tags, - "molecule": calcs_reversed[0].output.molecule, - "composition": calcs_reversed[0].output.molecule.composition, - "formula": calcs_reversed[ - 0 - ].output.formula.composition.aplhabetical_formula, - "energy": calcs_reversed[0].output.final_energy, - "output": calcs_reversed[0].output.as_dict(), - "critic2": calcs_reversed[ - 0 - ].output.critic, # TODO: Unclear about orig_inputs - "last_updated": calcs_reversed[0].output.last_updated, - } - - return entry_dict - - def get_uri(dir_name: Union[str, Path]) -> str: """ Return the URI path for a directory. @@ -278,45 +228,6 @@ def _parse_custodian(dir_name: Path) -> Optional[dict]: return None -def _parse_orig_inputs( - dir_name: Path, -) -> dict[str, Any]: - """ - Parse original input files. - - Calculations using custodian generate a *.orig file for the inputs. This is useful - to know how the calculation originally started. - - Parameters - ---------- - dir_name - Path to calculation directory. - - Returns - ------- - dict[str, Any] - The original molecule, rem, solvent and other data. - """ - orig_inputs = {} - orig_file_path = next(dir_name.glob("*.orig*"), None) - - if orig_file_path: - orig_inputs = QCInput.from_file(orig_file_path) - - return orig_inputs - - -def _parse_additional_json(dir_name: Path) -> dict[str, Any]: - """Parse additional json files in the directory.""" - additional_json = {} - for filename in dir_name.glob("*.json*"): - key = filename.name.split(".")[0] - if key not in ("custodian", "transformations"): - if key not in additional_json: - additional_json[key] = loadfn(filename, cls=None) - return additional_json - - # TODO currently doesn't work b/c has_jdftx_completed method is not implemented def _get_state(calc: Calculation) -> JDFTxStatus: """Get state from calculation document of JDFTx task.""" From ecc72076a10eb4467b025799ea87d5ce3ac808bd Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 13:16:21 -0600 Subject: [PATCH 126/203] minor schema changes --- src/atomate2/jdftx/jobs/base.py | 2 +- src/atomate2/jdftx/schemas/calculation.py | 6 +++--- src/atomate2/jdftx/schemas/task.py | 3 ++- 3 files changed, 6 insertions(+), 5 deletions(-) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index aa5cafa34b..6dea71a3cf 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -37,7 +37,7 @@ "init.ionpos", ] -# Output files. Partially from https://www.vasp.at/wiki/index.php/Category:Output_files +# Output files. _OUTPUT_FILES = [ # TODO finish this list "output.out", "Ecomponents", diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index b9b1fa3d70..7c06163aff 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -12,7 +12,7 @@ from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile -from atomate2.jdftx.schemas.enums import CalcType, TaskType +from atomate2.jdftx.schemas.enums import TaskType __author__ = "Cooper Tezak " logger = logging.getLogger(__name__) @@ -223,7 +223,7 @@ def from_files( # custom_smd: (Optional) string representing SMD parameters for a # non-standard solvent # """ - # TODO adapt this for JDFTx +# TODO adapt this for JDFTx def task_type( @@ -254,4 +254,4 @@ def task_type( # parameters: CalculationInput parameters # """ # pass - # TODO implement this +# TODO implement this diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 553c95e5b3..7b3b7561ff 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -16,7 +16,7 @@ CalculationInput, CalculationOutput, ) -from atomate2.jdftx.schemas.enums import JDFTxStatus, TaskType, CalcType +from atomate2.jdftx.schemas.enums import CalcType, JDFTxStatus, TaskType from atomate2.utils.datetime import datetime_str __author__ = "Cooper Tezak " @@ -178,6 +178,7 @@ def from_directory( doc = doc.model_copy(update=additional_fields) return doc + def get_uri(dir_name: Union[str, Path]) -> str: """ Return the URI path for a directory. From feb533425f0605ad6963728ad57ee3604a75259f Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 13:17:22 -0600 Subject: [PATCH 127/203] jobs/base.py import fixes --- src/atomate2/jdftx/jobs/base.py | 32 +++++++++++++++----------------- 1 file changed, 15 insertions(+), 17 deletions(-) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 6dea71a3cf..2f0d9261c3 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -4,25 +4,24 @@ from dataclasses import dataclass, field from pathlib import Path -from typing import TYPE_CHECKING, Callable -from atomate2.jdftx.schemas.task import TaskDoc +from typing import Callable + from jobflow import Maker, Response, job + +# if TYPE_CHECKING: +from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from pymatgen.electronic_structure.bandstructure import ( BandStructure, BandStructureSymmLine, ) - -from atomate2.jdftx.sets.base import JdftxInputGenerator from atomate2.jdftx.files import write_jdftx_input_set from atomate2.jdftx.run import run_jdftx, should_stop_children +from atomate2.jdftx.schemas.task import TaskDoc +from atomate2.jdftx.sets.base import JdftxInputGenerator -#if TYPE_CHECKING: -from pymatgen.core import Structure - - -_DATA_OBJECTS = [ # TODO update relevant list for JDFTx +_DATA_OBJECTS = [ # TODO update relevant list for JDFTx BandStructure, BandStructureSymmLine, Trajectory, @@ -38,7 +37,7 @@ ] # Output files. -_OUTPUT_FILES = [ # TODO finish this list +_OUTPUT_FILES = [ # TODO finish this list "output.out", "Ecomponents", "wfns", @@ -48,6 +47,7 @@ "ionpos", ] + def jdftx_job(method: Callable) -> job: """ Decorate the ``make`` method of JDFTx job makers. @@ -87,15 +87,15 @@ class BaseJdftxMaker(Maker): """ name: str = "base JDFTx job" - input_set_generator: JdftxInputGenerator = field(default_factory=JdftxInputGenerator) + input_set_generator: JdftxInputGenerator = field( + default_factory=JdftxInputGenerator + ) write_input_set_kwargs: dict = field(default_factory=dict) run_jdftx_kwargs: dict = field(default_factory=dict) task_document_kwargs: dict = field(default_factory=dict) @jdftx_job - def make( - self, structure: Structure - ) -> Response: + def make(self, structure: Structure) -> Response: """Run a JDFTx calculation. Parameters @@ -117,7 +117,7 @@ def make( run_jdftx(**self.run_jdftx_kwargs) current_dir = Path.cwd() - files = [str(f) for f in current_dir.glob('*') if f.is_file()] + files = [str(f) for f in current_dir.glob("*") if f.is_file()] task_doc = get_jdftx_task_document(current_dir, **self.task_document_kwargs) @@ -132,6 +132,4 @@ def make( def get_jdftx_task_document(path: Path | str, **kwargs) -> TaskDoc: """Get JDFTx Task Document using atomate2 settings.""" - return TaskDoc.from_directory(path, **kwargs) - From fcee9d3621ca9af6f4f8216d2a02a3b9bb463a69 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 13:38:56 -0600 Subject: [PATCH 128/203] removed unused core schemas folder --- src/atomate2/jdftx/schemas/core/jdftx/task.py | 233 ------------------ 1 file changed, 233 deletions(-) delete mode 100644 src/atomate2/jdftx/schemas/core/jdftx/task.py diff --git a/src/atomate2/jdftx/schemas/core/jdftx/task.py b/src/atomate2/jdftx/schemas/core/jdftx/task.py deleted file mode 100644 index d8add048d8..0000000000 --- a/src/atomate2/jdftx/schemas/core/jdftx/task.py +++ /dev/null @@ -1,233 +0,0 @@ -# mypy: ignore-errors - -"""Core definition of a Q-Chem Task Document""" - -from typing import Any, Callable, Dict, List, Optional - -from emmet.core.qchem.calc_types import ( - CalcType, - LevelOfTheory, - TaskType, - calc_type, - level_of_theory, - lot_solvent_string, - solvent, - task_type, -) -from emmet.core.structure import MoleculeMetadata -from emmet.core.task import BaseTaskDocument -from emmet.core.utils import ValueEnum -from pydantic import BaseModel, Field -from pymatgen.core.structure import Molecule - -__author__ = "Evan Spotte-Smith " - - -class JDFTxStatus(ValueEnum): - """ - JDFTx Calculation State - """ - - SUCCESS = "successful" - FAILED = "unsuccessful" - - -class OutputSummary(BaseModel): - """ - Summary of an output for a Q-Chem calculation - """ - - initial_molecule: Optional[Molecule] = Field( - None, description="Input Molecule object" - ) - optimized_molecule: Optional[Molecule] = Field( - None, description="Optimized Molecule object" - ) - - final_energy: Optional[float] = Field( - None, description="Final electronic energy for the calculation (units: Hartree)" - ) - enthalpy: Optional[float] = Field( - None, description="Total enthalpy of the molecule (units: kcal/mol)" - ) - entropy: Optional[float] = Field( - None, description="Total entropy of the molecule (units: cal/mol-K" - ) - - mulliken: Optional[List[Any]] = Field( - None, description="Mulliken atomic partial charges and partial spins" - ) - resp: Optional[List[float]] = Field( - None, - description="Restrained Electrostatic Potential (RESP) atomic partial charges", - ) - nbo: Optional[Dict[str, Any]] = Field( - None, description="Natural Bonding Orbital (NBO) output" - ) - - frequencies: Optional[List[float]] = Field( - None, description="Vibrational frequencies of the molecule (units: cm^-1)" - ) - - def as_dict(self) -> Dict[str, Any]: - return { - "@module": self.__class__.__module__, - "@class": self.__class__.__name__, - "initial_molecule": self.initial_molecule, - "optimized_molecule": self.optimized_molecule, - "final_energy": self.final_energy, - "enthalpy": self.enthalpy, - "entropy": self.entropy, - "mulliken": self.mulliken, - "resp": self.resp, - "nbo": self.nbo, - "frequencies": self.frequencies, - } - - -class TaskDocument(BaseTaskDocument, MoleculeMetadata): - """ - Definition of a Q-Chem task document - """ - - calc_code: str = "Q-Chem" - completed: bool = True - - is_valid: bool = Field( - True, description="Whether this task document passed validation or not" - ) - state: Optional[QChemStatus] = Field(None, description="State of this calculation") - - cputime: Optional[float] = Field(None, description="The system CPU time in seconds") - walltime: Optional[float] = Field( - None, description="The real elapsed time in seconds" - ) - - calcs_reversed: List[Dict] = Field( - [], description="The 'raw' calculation docs used to assembled this task" - ) - - orig: Dict[str, Any] = Field( - {}, description="Summary of the original Q-Chem inputs" - ) - output: OutputSummary = Field(OutputSummary()) - - critic2: Optional[Dict[str, Any]] = Field( - None, description="Output from Critic2 critical point analysis code" - ) - custom_smd: Optional[str] = Field( - None, description="Parameter string for SMD implicit solvent model" - ) - - special_run_type: Optional[str] = Field( - None, description="Special workflow name (if applicable)" - ) - - smiles: Optional[str] = Field( - None, - description="Simplified molecular-input line-entry system (SMILES) string for the molecule involved " - "in this calculation.", - ) - - species_hash: Optional[str] = Field( - None, - description="Weisfeiler Lehman (WL) graph hash using the atom species as the graph " - "node attribute.", - ) - coord_hash: Optional[str] = Field( - None, - description="Weisfeiler Lehman (WL) graph hash using the atom coordinates as the graph " - "node attribute.", - ) - - # TODO - type of `tags` field seems to differ among task databases - # sometimes List, sometimes Dict - # left as Any here to ensure tags don't cause validation to fail. - tags: Optional[Any] = Field(None, description="Metadata tags") - - warnings: Optional[Dict[str, bool]] = Field( - None, description="Any warnings related to this task document" - ) - - @property - def level_of_theory(self) -> LevelOfTheory: - return level_of_theory(self.orig) - - @property - def solvent(self) -> str: - return solvent(self.orig, custom_smd=self.custom_smd) - - @property - def lot_solvent(self) -> str: - return lot_solvent_string(self.orig, custom_smd=self.custom_smd) - - @property - def task_type(self) -> TaskType: - return task_type(self.orig, special_run_type=self.special_run_type) - - @property - def calc_type(self) -> CalcType: - return calc_type(self.special_run_type, self.orig) - - @property - def entry(self) -> Dict[str, Any]: - if self.output.optimized_molecule is not None: - mol = self.output.optimized_molecule - else: - mol = self.output.initial_molecule - - if self.charge is None: - charge = int(mol.charge) - else: - charge = int(self.charge) - - if self.spin_multiplicity is None: - spin = mol.spin_multiplicity - else: - spin = self.spin_multiplicity - - entry_dict = { - "entry_id": self.task_id, - "task_id": self.task_id, - "charge": charge, - "spin_multiplicity": spin, - "level_of_theory": self.level_of_theory, - "solvent": self.solvent, - "lot_solvent": self.lot_solvent, - "custom_smd": self.custom_smd, - "task_type": self.task_type, - "calc_type": self.calc_type, - "molecule": mol, - "composition": mol.composition, - "formula": mol.composition.alphabetical_formula, - "energy": self.output.final_energy, - "output": self.output.as_dict(), - "critic2": self.critic2, - "orig": self.orig, - "tags": self.tags, - "last_updated": self.last_updated, - "species_hash": self.species_hash, - "coord_hash": self.coord_hash, - } - - return entry_dict - - -def filter_task_type( - entries: List[Dict[str, Any]], - task_type: TaskType, - sort_by: Optional[Callable] = None, -) -> List[Dict[str, Any]]: - """ - Filter (and sort) TaskDocument entries based on task type - - :param entries: List of TaskDocument entry dicts - :param TaskType: TaskType to accept - :param sort_by: Function used to sort (default None) - :return: Filtered (sorted) list of entries - """ - filtered = [f for f in entries if f["task_type"] == task_type] - - if sort_by is not None: - return sorted(filtered, key=sort_by) - return filtered From cb2aa9ca17ed8fdd131a0629d03191b336341b7c Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 14:04:25 -0600 Subject: [PATCH 129/203] Added JDFTX_CMD to settings.py --- src/atomate2/settings.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 64157f7b60..2fb8d5d827 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -243,6 +243,10 @@ class Atomate2Settings(BaseSettings): "parsing QChem directories useful for storing duplicate of FW.json", ) + JDFTX_CPU_CMD: str = Field( + "jdftx", description="Command to run cpu version of jdftx" + ) + @model_validator(mode="before") @classmethod def load_default_settings(cls, values: dict[str, Any]) -> dict[str, Any]: From fae5a3ade3555068a058bb069de80f4f6054aaba Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 14:06:40 -0600 Subject: [PATCH 130/203] Fixed JDFTX_CMD typo --- src/atomate2/settings.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 2fb8d5d827..64ae0b7add 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -243,9 +243,7 @@ class Atomate2Settings(BaseSettings): "parsing QChem directories useful for storing duplicate of FW.json", ) - JDFTX_CPU_CMD: str = Field( - "jdftx", description="Command to run cpu version of jdftx" - ) + JDFTX_CMD: str = Field("jdftx", description="Command to run cpu version of jdftx.") @model_validator(mode="before") @classmethod From a8f6752dd2d10e43e90f0f51975f4f3f36995ce2 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Thu, 12 Sep 2024 14:08:02 -0600 Subject: [PATCH 131/203] Fixed JDFTX_CMD description --- src/atomate2/settings.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 64ae0b7add..f35e58ac85 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -243,7 +243,7 @@ class Atomate2Settings(BaseSettings): "parsing QChem directories useful for storing duplicate of FW.json", ) - JDFTX_CMD: str = Field("jdftx", description="Command to run cpu version of jdftx.") + JDFTX_CMD: str = Field("jdftx", description="Command to run jdftx.") @model_validator(mode="before") @classmethod From 25434ee18ff976e9b1fb363cf5d0fed0a7334c23 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 14:10:57 -0600 Subject: [PATCH 132/203] PEP8 reformatting + adding full DFT functional options in jdftxinfile_ref_options.py --- src/atomate2/jdftx/io/generic_tags.py | 44 +- src/atomate2/jdftx/io/jdftxinfile.py | 25 +- .../jdftx/io/jdftxinfile_master_format.py | 242 +++----- .../jdftx/io/jdftxinfile_ref_options.py | 579 ++++++++++++++++++ 4 files changed, 708 insertions(+), 182 deletions(-) create mode 100644 src/atomate2/jdftx/io/jdftxinfile_ref_options.py diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py index 563d41aa89..7dcb1dc790 100644 --- a/src/atomate2/jdftx/io/generic_tags.py +++ b/src/atomate2/jdftx/io/generic_tags.py @@ -563,7 +563,8 @@ def get_dict_representation(self, tag: str, value: list) -> dict: # cannot repeat: list of bool/str/int/float (elec-cutoff) # cannot repeat: list of lists (lattice) - # the .read() method automatically handles regenerating any nesting because is just like reading a file + # the .read() method automatically handles regenerating any nesting + # because is just like reading a file if self.can_repeat: if all([isinstance(entry, dict) for entry in value]): return value # no conversion needed @@ -623,12 +624,14 @@ def read_with_structure(self, tag: str, value: str, structure): @dataclass(kw_only=True) class MultiformatTag(AbstractTag): """ - This tag class should be used for tags that could have different types of input values given to them - or tags where different subtag options directly impact how many expected arguments are provided - e.g. the coulomb-truncation or van-der-waals tags - - This class should not be used for tags with simply some combination of mandatory and optional args - because the TagContainer class can handle those cases by itself + This tag class should be used for tags that could have different types of + input values given to them or tags where different subtag options directly + impact how many expected arguments are provided e.g. the coulomb-truncation + or van-der-waals tags. + + This class should not be used for tags with simply some combination of + mandatory and optional args because the TagContainer class can handle those + cases by itself. """ format_options: list = None @@ -647,14 +650,17 @@ def read(self, tag: str, value: str): return trial_format.read(tag, value) except Exception as e: problem_log.append(e) - errormsg = f"No valid read format for '{tag} {value}' tag\nAdd option to format_options or double-check the value string and retry!\n\n" - errormsg += "Here is the log of errors for each known formatting option:\n" + errormsg = f"No valid read format for '{tag} {value}' tag\nAdd option \ + to format_options or double-check the value string and retry!\n\n" + errormsg += "Here is the log of errors for each known \ + formatting option:\n" errormsg += "\n".join( [f"Format {x}: {problem_log[x]}" for x in range(len(problem_log))] ) raise ValueError(errormsg) - def _determine_format_option(self, tag, value, try_auto_type_fix: bool = False): + def _determine_format_option(self, tag, value, + try_auto_type_fix: bool = False): for i, format_option in enumerate(self.format_options): try: # print(i, tag, value, format_option) @@ -668,7 +674,8 @@ def _determine_format_option(self, tag, value, try_auto_type_fix: bool = False): f"{tag} option {i} is not it: validation failed" ) elif not is_tag_valid: - raise ValueError(f"{tag} option {i} is not it: validation failed") + raise ValueError(f"{tag} option {i} is not it: validation \ + failed") # print('PASSED!', tag, value, 'option', i) return i, value @@ -709,11 +716,13 @@ def read(self, tag: str, value: str) -> dict: for subtag, subtag_type in self.subtags.items(): if not subtag_type.optional and subtag not in subdict: raise ValueError( - f"The {subtag} tag is not optional but was not populated during the read!" + f"The {subtag} tag is not optional but was not populated \ + during the read!" ) if len(value) > 0: raise ValueError( - f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" + f"Something is wrong in the JDFTXInfile formatting, some \ + values were not processed: {value}" ) return subdict @@ -730,15 +739,18 @@ def read(self, tag: str, value: str) -> dict: subtag_value = " ".join(value[(idx_start + 1) :]) tempdict[subtag] = subtag_type.read(subtag, subtag_value) del value[idx_start:] - # reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read + # reorder all tags to match order of __MASTER_TAG_LIST__ and do + # coarse-grained validation of read subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} for subtag, subtag_type in self.subtags.items(): if not subtag_type.optional and subtag not in subdict: raise ValueError( - f"The {subtag} tag is not optional but was not populated during the read!" + f"The {subtag} tag is not optional but was not populated \ + during the read!" ) if len(value) > 0: raise ValueError( - f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" + f"Something is wrong in the JDFTXInfile formatting, some \ + values were not processed: {value}" ) return subdict diff --git a/src/atomate2/jdftx/io/jdftxinfile.py b/src/atomate2/jdftx/io/jdftxinfile.py index 2da7f67fcd..443fc1c6f8 100644 --- a/src/atomate2/jdftx/io/jdftxinfile.py +++ b/src/atomate2/jdftx/io/jdftxinfile.py @@ -19,7 +19,7 @@ from pymatgen.util.io_utils import clean_lines from pathlib import Path -from atomate2.jdftx.io.generic_tags import flatten_list +from atomate2.jdftx.io.generic_tags import flatten_list, DumpTagContainer from atomate2.jdftx.io.jdftxinfile_master_format import ( __PHONON_TAGS__, __TAG_LIST__, @@ -207,10 +207,27 @@ def _preprocess_line(line): @staticmethod def _store_value(params, tag_object, tag, value): + if tag_object.can_repeat: # store tags that can repeat in a list if tag not in params: - params[tag] = [] - params[tag].append(value) + params[tag] = [] + if not type(tag_object) in [DumpTagContainer]: + params[tag].append(value) + else: # The previous if statement will need to adapted to reference + # a tag object flag to be stored in this manner. This manner + # is to store all subtags as standalone dictionaries within + # a list, but to combine alike subtags (ie the same dump freq) + # as they appear. + assert type(value) is dict + for freq in value: + inserted = False + for i, preex in enumerate(params[tag]): + if freq in preex: + params[tag][i][freq].update(value[freq]) + inserted = True + break + if not inserted: + params[tag].append(value) else: if tag in params: raise ValueError( @@ -265,8 +282,6 @@ def from_str( params: dict[str, Any] = {} # process all tag value lines using specified tag formats in MASTER_TAG_LIST for line in lines: - if "ionic-minimize" in line: - print("here") tag_object, tag, value = cls._preprocess_line(line) processed_value = tag_object.read(tag, value) params = cls._store_value( diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index 27b3285d37..770542e679 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -1,76 +1,21 @@ from copy import deepcopy +from atomate2.jdftx.io.jdftxinfile_ref_options import ( + JDFTXDumpFreqOptions, JDFTXDumpVarOptions, elec_ex_corr_func_options, + elec_ex_corr_func_x_options, elec_ex_corr_func_c_options, + elec_ex_corr_func_xc_options, +) from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, BoolTagContainer, DumpTagContainer, InitMagMomTag -JDFTXDumpFreqOptions = ["Electronic", "End", "Fluid", "Gummel", "Init", "Ionic"] -JDFTXDumpVarOptions = [ - "BandEigs", # Band Eigenvalues - "BandProjections", # Projections of each band state against each atomic orbital - "BandUnfold", # Unfold band structure from supercell to unit cell (see command band-unfold) - "Berry", # Berry curvature i , only allowed at End (see command Cprime-params) - "BGW", # G-space wavefunctions, density and potential for Berkeley GW (requires HDF5 support) - "BoundCharge", # Bound charge in the fluid - "BulkEpsilon", # Dielectric constant of a periodic solid (see command bulk-epsilon) - "ChargedDefect", # Calculate energy correction for charged defect (see command charged-defect) - "CoreDensity", # Total core electron density (from partial core corrections) - "Dfluid", # Electrostatic potential due to fluid alone - "Dipole", # Dipole moment of explicit charges (ionic and electronic) - "Dn", # First order change in electronic density - "DOS", # Density of States (see command density-of-states) - "Dtot", # Total electrostatic potential - "Dvac", # Electrostatic potential due to explicit system alone - "DVext", # External perturbation - "DVscloc", # First order change in local self-consistent potential - "DWfns", # Perturbation Wavefunctions - "Ecomponents", # Components of the energy - "EigStats", # Band eigenvalue statistics: HOMO, LUMO, min, max and Fermi level - "ElecDensity", # Electronic densities (n or nup,ndn) - "ElecDensityAccum", # Electronic densities (n or nup,ndn) accumulated over MD trajectory - "EresolvedDensity", # Electron density from bands within specified energy ranges - "ExcCompare", # Energies for other exchange-correlation functionals (see command elec-ex-corr-compare) - "Excitations", # Dumps dipole moments and transition strength (electric-dipole) of excitations - "FCI", # Output Coulomb matrix elements in FCIDUMP format - "FermiDensity", # Electron density from fermi-derivative at specified energy - "FermiVelocity", # Fermi velocity, density of states at Fermi level and related quantities - "Fillings", # Fillings - "FluidDebug", # Fluid specific debug output if any - "FluidDensity", # Fluid densities (NO,NH,nWater for explicit fluids, cavity function for PCMs) - "Forces", # Forces on the ions in the coordinate system selected by command forces-output-coords - "Gvectors", # List of G vectors in reciprocal lattice basis, for each k-point - "IonicDensity", # Nuclear charge density (with gaussians) - "IonicPositions", # Ionic positions in the same format (and coordinate system) as the input file - "KEdensity", # Kinetic energy density of the valence electrons - "Kpoints", # List of reduced k-points in calculation, and mapping to the unreduced k-point mesh - "L", # Angular momentum matrix elements, only allowed at End (see command Cprime-params) - "Lattice", # Lattice vectors in the same format as the input file - "Momenta", # Momentum matrix elements in a binary file (indices outer to inner: state, cartesian direction, band1, band2) - "None", # Dump nothing - "Ocean", # Wave functions for Ocean code - "OrbitalDep", # Custom output from orbital-dependent functionals (eg. quasi-particle energies, discontinuity potential) - "Q", # Quadrupole r*p matrix elements, only allowed at End (see command Cprime-params) - "QMC", # Blip'd orbitals and potential for CASINO [27] - "R", # Position operator matrix elements, only allowed at End (see command Cprime-params) - "RealSpaceWfns", # Real-space wavefunctions (one column per file) - "RhoAtom", # Atomic-orbital projected density matrices (only for species with +U enabled) - "SelfInteractionCorrection", # Calculates Perdew-Zunger self-interaction corrected Kohn-Sham eigenvalues - "SlabEpsilon", # Local dielectric function of a slab (see command slab-epsilon) - "SolvationRadii", # Effective solvation radii based on fluid bound charge distribution - "Spin", # Spin matrix elements from non-collinear calculations in a binary file (indices outer to inner: state, cartesian direction, band1, band2) - "State", # All variables needed to restart calculation: wavefunction and fluid state/fillings if any - "Stress", # Dumps dE/dR_ij where R_ij is the i'th component of the j'th lattice vector - "Symmetries", # List of symmetry matrices (in covariant lattice coordinates) - "Vcavity", # Fluid cavitation potential on the electron density that determines the cavity - "Velocities", # Diagonal momentum/velocity matrix elements in a binary file (indices outer to inner: state, band, cartesian direction) - "VfluidTot", # Total contribution of fluid to the electron potential - "Vlocps", # Local part of pseudopotentials - "Vscloc", # Self-consistent potential - "XCanalysis", # Debug VW KE density, single-particle-ness and spin-polarzied Hartree potential -] -# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for different tags + + + +# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for +# different tags JDFTXMinimize_subtagdict = { "alphaTincreaseFactor": FloatTag(), "alphaTmin": FloatTag(), @@ -120,7 +65,8 @@ "quad_nBeta": FloatTag(), "quad_nGamma": FloatTag(), "representation": TagContainer( - subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), "PsiAlpha": FloatTag()} + subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), + "PsiAlpha": FloatTag()} ), "Res": FloatTag(), "Rvdw": FloatTag(), @@ -149,7 +95,8 @@ ), "sigmaBulk": FloatTag(), "tauNuc": FloatTag(), - "translation": StrTag(options=["ConstantSpline", "Fourier", "LinearSpline"]), + "translation": StrTag(options=["ConstantSpline", "Fourier", + "LinearSpline"]), } MASTER_TAG_LIST = { @@ -174,7 +121,8 @@ }, ), "coords-type": StrTag(options=["Cartesian", "Lattice"]), - # TODO: change lattice tag into MultiformatTag for different symmetry options + # TODO: change lattice tag into MultiformatTag for different + # symmetry options "lattice": TagContainer( linebreak_Nth_entry=3, optional=False, @@ -203,9 +151,12 @@ "v": TagContainer( allow_list_representation=True, subtags={ - "vx0": FloatTag(write_tagname=False, optional=False, prec=12), - "vx1": FloatTag(write_tagname=False, optional=False, prec=12), - "vx2": FloatTag(write_tagname=False, optional=False, prec=12), + "vx0": FloatTag(write_tagname=False, optional=False, + prec=12), + "vx1": FloatTag(write_tagname=False, optional=False, + prec=12), + "vx2": FloatTag(write_tagname=False, optional=False, + prec=12), }, ), "moveScale": IntTag(write_tagname=False, optional=False), @@ -261,7 +212,8 @@ "k0": FloatTag(write_tagname=False, optional=False, prec=12), "k1": FloatTag(write_tagname=False, optional=False, prec=12), "k2": FloatTag(write_tagname=False, optional=False, prec=12), - "weight": FloatTag(write_tagname=False, optional=False, prec=12), + "weight": FloatTag(write_tagname=False, optional=False, + prec=12), }, ), "kpoint-folding": TagContainer( @@ -277,82 +229,54 @@ "electronic": { "elec-ex-corr": MultiformatTag( format_options=[ - # note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here - # use the LibXC version instead (hyb-gga-HSE06) + # note that hyb-HSE06 has a bug in JDFTx and should not be + # used and is excluded here use the LibXC version instead + # (hyb-gga-HSE06) StrTag( - write_tagname=True, # Ben: Changing this to True with permission from Jacob! - options=[ - "gga", - "gga-PBE", - "gga-PBEsol", - "gga-PW91", - "Hartree-Fock", - "hyb-PBE0", - "lda", - "lda-PW", - "lda-PW-prec", - "lda-PZ", - "lda-Teter", - "lda-VWN", - "mgga-revTPSS", - "mgga-TPSS", - "orb-GLLBsc", - "pot-LB94", - ], + write_tagname=True, + options=elec_ex_corr_func_options, ), - # TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary TagContainer( subtags={ - "funcX": StrTag(write_tagname=False, optional=False), - "funcC": StrTag(write_tagname=False, optional=False), + "funcX": StrTag(write_tagname=False, optional=False, + options=elec_ex_corr_func_x_options), + "funcC": StrTag(write_tagname=False, optional=False, + options=elec_ex_corr_func_c_options), } ), - # TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary TagContainer( - subtags={"funcXC": StrTag(write_tagname=False, optional=False)} + subtags={ + "funcXC": StrTag(write_tagname=False, optional=False, + options=elec_ex_corr_func_xc_options)} ), ] ), "elec-ex-corr-compare": MultiformatTag( can_repeat=True, format_options=[ - # note that hyb-HSE06 has a bug in JDFTx and should not be used and is excluded here - # use the LibXC version instead (hyb-gga-HSE06) + # note that hyb-HSE06 has a bug in JDFTx and should not be used + # and is excluded here use the LibXC version instead + # (hyb-gga-HSE06) StrTag( - write_tagname=True, # Ben: Changing this to True with permission from Jacob! - options=[ - "gga", - "gga-PBE", - "gga-PBEsol", - "gga-PW91", - "Hartree-Fock", - "hyb-PBE0", - "lda", - "lda-PW", - "lda-PW-prec", - "lda-PZ", - "lda-Teter", - "lda-VWN", - "mgga-revTPSS", - "mgga-TPSS", - "orb-GLLBsc", - "pot-LB94", - ], + write_tagname=True, + options=elec_ex_corr_func_options, ), - # TODO: add all X and C options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary TagContainer( subtags={ - "funcX": StrTag(write_tagname=False, optional=False), - "funcC": StrTag(write_tagname=False, optional=False), + "funcX": StrTag(write_tagname=False, optional=False, + options=elec_ex_corr_func_x_options), + "funcC": StrTag(write_tagname=False, optional=False, + options=elec_ex_corr_func_c_options), } ), - # TODO: add all XC options from here: https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not dominate this dictionary + # TODO: add all XC options from here: + # https://jdftx.org/CommandElecExCorr.html + # note: use a separate variable elsewhere for this to not + # dominate this dictionary TagContainer( - subtags={"funcXC": StrTag(write_tagname=False, optional=False)} + subtags={ + "funcXC": StrTag(write_tagname=False, optional=False, + options=elec_ex_corr_func_xc_options)} ), ], ), @@ -413,7 +337,8 @@ }, ), "elec-n-bands": IntTag(), - "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", "z-spin"]), + "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", + "z-spin"]), 'initial-magnetic-moments': InitMagMomTag(), "elec-initial-magnetization": TagContainer( subtags={ @@ -550,8 +475,10 @@ "EcutTransverse": FloatTag(), "computeRange": TagContainer( subtags={ - "iqStart": FloatTag(write_tagname=False, optional=False), - "iqStop": FloatTag(write_tagname=False, optional=False), + "iqStart": FloatTag(write_tagname=False, + optional=False), + "iqStop": FloatTag(write_tagname=False, + optional=False), } ), }, @@ -568,7 +495,9 @@ "truncation": { "coulomb-interaction": MultiformatTag( format_options=[ - # note that the first 2 and last 2 TagContainers could be combined, but keep separate so there is less ambiguity on formatting + # note that the first 2 and last 2 TagContainers could be + # combined, but keep separate so there is less ambiguity on + # formatting TagContainer( subtags={ "truncationType": StrTag( @@ -581,7 +510,8 @@ TagContainer( subtags={ "truncationType": StrTag( - options=["Spherical"], write_tagname=False, optional=False + options=["Spherical"], write_tagname=False, + optional=False ), "Rc": FloatTag(write_tagname=False), } @@ -603,7 +533,8 @@ TagContainer( subtags={ "truncationType": StrTag( - options=["Cylindrical"], write_tagname=False, optional=False + options=["Cylindrical"], write_tagname=False, + optional=False ), "dir": StrTag( options=["001", "010", "100"], @@ -637,10 +568,12 @@ "wavefunction": MultiformatTag( format_options=[ TagContainer( - subtags={"lcao": BoolTag(write_value=False, optional=False)} + subtags={"lcao": BoolTag(write_value=False, + optional=False)} ), TagContainer( - subtags={"random": BoolTag(write_value=False, optional=False)} + subtags={"random": BoolTag(write_value=False, + optional=False)} ), TagContainer( subtags={ @@ -674,12 +607,15 @@ "Vexternal": MultiformatTag( format_options=[ TagContainer( - subtags={"filename": StrTag(write_value=False, optional=False)} + subtags={"filename": StrTag(write_value=False, + optional=False)} ), TagContainer( subtags={ - "filenameUp": StrTag(write_value=False, optional=False), - "filenameDn": StrTag(write_tagname=False, optional=False), + "filenameUp": StrTag(write_value=False, + optional=False), + "filenameDn": StrTag(write_tagname=False, + optional=False), } ), ] @@ -864,7 +800,8 @@ ], write_tagname=False, ), - "concentration": StrTag(options=["bulk"], write_tagname=False), + "concentration": StrTag(options=["bulk"], + write_tagname=False), "functional": StrTag( options=[ "BondedVoids", @@ -882,7 +819,8 @@ "fluid-anion": TagContainer( subtags={ "name": StrTag( - options=["Cl-", "ClO4-", "F-"], write_tagname=False, optional=False + options=["Cl-", "ClO4-", "F-"], write_tagname=False, + optional=False ), "concentration": FloatTag(write_tagname=False, optional=False), "functional": StrTag( @@ -932,7 +870,8 @@ subtags={ "kinetic": StrTag( write_tagname=False, optional=False - ), # TODO: add options from: https://jdftx.org/CommandFluidExCorr.html + ), # TODO: add options from: + # https://jdftx.org/CommandFluidExCorr.html "exchange-correlation": StrTag( write_tagname=False ), # TODO: add same options as elec-ex-corr @@ -1141,26 +1080,7 @@ ), }, "export": { - # note that the below representation should be possible, but dealing with - # arbitrary length nested TagContainers within the same line requires a lot of code changes - # 'dump-name': TagContainer(allow_list_representation = True, - # subtags = { - # 'format': StrTag(write_tagname = False, optional = False), - # # 'freq1': StrTag(), - # # 'format1': StrTag(), - # # 'freq2': StrTag(), - # # 'format2': StrTag(), - # 'extra': TagContainer(can_repeat = True, write_tagname = False, - # subtags = { - # 'freq': StrTag(write_tagname = False, optional = False), - # 'format': StrTag(write_tagname = False, optional = False), - # }), "dump-name": StrTag(), - # 'dump': TagContainer(can_repeat = True, - # subtags = { - # 'freq': StrTag(write_tagname = False, optional = False), - # 'var': StrTag(write_tagname = False, optional = False) - # }), "dump-interval": TagContainer( can_repeat=True, subtags={ diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py new file mode 100644 index 0000000000..03bdc2d394 --- /dev/null +++ b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py @@ -0,0 +1,579 @@ +elec_ex_corr_func_options = [ + "gga", # Perdew-Burke-Ernzerhof GGA + "gga-PBE", # Perdew-Burke-Ernzerhof GGA + "gga-PBEsol", # Perdew-Burke-Ernzerhof GGA reparametrized for solids + "gga-PW91", # Perdew-Wang GGA + "Hartree-Fock", # Full exact exchange with no correlation + # "hyb-HSE06", # HSE06 'wPBEh' hybrid with 1/4 screened exact exchange + # ^ Commented out due to bug in JDFTx, use (hyb-gga-HSE06) instead + "hyb-HSE12", # Reparametrized screened exchange functional for accuracy (w=0.185 A^-1 and a=0.313) + "hyb-HSE12s", # Reparametrized screened exchange functional for k-point convergence (w=0.408 A^-1 and a=0.425) + "hyb-PBE0", # Hybrid PBE with 1/4 exact exchange + "lda", # Perdew-Zunger LDA + "lda-PW", # Perdew-Wang LDA + "lda-PW-prec", # Perdew-Wang LDA with extended precision (used by PBE) + "lda-PZ", # Perdew-Zunger LDA + "lda-Teter", # Teter93 LSDA + "lda-VWN", # Vosko-Wilk-Nusair LDA + "mgga-revTPSS", # revised Tao-Perdew-Staroverov-Scuseria meta GGA + "mgga-TPSS", # Tao-Perdew-Staroverov-Scuseria meta GGA + "orb-GLLBsc", # Orbital-dependent GLLB-sc potential (no total energy) + "pot-LB94" # van Leeuwen-Baerends model potential (no total energy) +] + +elec_ex_corr_func_x_options = [ + "gga-x-2d-b86", # Becke 86 in 2D + "gga-x-2d-b86-mgc", # Becke 86 with modified gradient correction for 2D + "gga-x-2d-b88", # Becke 88 in 2D + "gga-x-2d-pbe", # Perdew, Burke & Ernzerhof in 2D + "gga-x-airy", # Constantin et al based on the Airy gas + "gga-x-ak13", # Armiento & Kuemmel 2013 + "gga-x-am05", # Armiento & Mattsson 05 + "gga-x-apbe", # mu fixed from the semiclassical neutral atom + "gga-x-b86", # Becke 86 + "gga-x-b86-mgc", # Becke 86 with modified gradient correction + "gga-x-b86-r", # Revised Becke 86 with modified gradient correction + "gga-x-b88", # Becke 88 + "gga-x-b88-6311g", # Becke 88 reoptimized with the 6-311G** basis set + "gga-x-b88m", # Becke 88 reoptimized to be used with tau1 + "gga-x-bayesian", # Bayesian best fit for the enhancement factor + "gga-x-bcgp", # Burke, Cancio, Gould, and Pittalis + "gga-x-beefvdw", # BEEF-vdW exchange + "gga-x-bpccac", # BPCCAC (GRAC for the energy) + "gga-x-c09x", # C09x to be used with the VdW of Rutgers-Chalmers + "gga-x-cap", # Correct Asymptotic Potential + "gga-x-chachiyo", # Chachiyo exchange + "gga-x-dk87-r1", # dePristo & Kress 87 version R1 + "gga-x-dk87-r2", # dePristo & Kress 87 version R2 + "gga-x-eb88", # Non-empirical (excogitated) B88 functional of Becke and Elliott + "gga-x-ecmv92", # Engel, Chevary, Macdonald and Vosko + "gga-x-ev93", # Engel and Vosko + "gga-x-fd-lb94", # Functional derivative recovered from the stray LB94 potential + "gga-x-fd-revlb94", # Revised FD_LB94 + "gga-x-ft97-a", # Filatov & Thiel 97 (version A) + "gga-x-ft97-b", # Filatov & Thiel 97 (version B) + "gga-x-g96", # Gill 96 + "gga-x-gam", # Minnesota GAM exhange functional + "gga-x-gg99", # Gilbert and Gill 1999 + "gga-x-hcth-a", # HCTH-A + "gga-x-herman", # Herman Xalphabeta GGA + "gga-x-hjs-b88", # HJS screened exchange B88 version + "gga-x-hjs-b88-v2", # HJS screened exchange B88 corrected version + "gga-x-hjs-b97x", # HJS screened exchange B97x version + "gga-x-hjs-pbe", # HJS screened exchange PBE version + "gga-x-hjs-pbe-sol", # HJS screened exchange PBE_SOL version + "gga-x-htbs", # Haas, Tran, Blaha, and Schwarz + "gga-x-ityh", # Short-range recipe for B88 functional - erf + "gga-x-ityh-optx", # Short-range recipe for OPTX functional + "gga-x-ityh-pbe", # Short-range recipe for PBE functional + "gga-x-kgg99", # Gilbert and Gill 1999 (mixed) + "gga-x-kt1", # Exchange part of Keal and Tozer version 1 + "gga-x-lag", # Local Airy Gas + "gga-x-lambda-ch-n", # lambda_CH(N) version of PBE + "gga-x-lambda-lo-n", # lambda_LO(N) version of PBE + "gga-x-lambda-oc2-n", # lambda_OC2(N) version of PBE + "gga-x-lb", # van Leeuwen & Baerends + "gga-x-lbm", # van Leeuwen & Baerends modified + "gga-x-lg93", # Lacks & Gordon 93 + "gga-x-lspbe", # lsPBE, a PW91-like modification of PBE exchange + "gga-x-lsrpbe", # lsRPBE, a PW91-like modification of RPBE + "gga-x-lv-rpw86", # Berland and Hyldgaard + "gga-x-mb88", # Modified Becke 88 for proton transfer + "gga-x-mpbe", # Adamo & Barone modification to PBE + "gga-x-mpw91", # mPW91 of Adamo & Barone + "gga-x-n12", # Minnesota N12 exchange functional + "gga-x-ncap", # Nearly correct asymptotic potential + "gga-x-ncapr", # Nearly correct asymptotic potential revised + "gga-x-ol2", # Exchange form based on Ou-Yang and Levy v.2 + "gga-x-optb86b-vdw", # Becke 86 reoptimized for use with vdW functional of Dion et al + "gga-x-optb88-vdw", # opt-Becke 88 for vdW + "gga-x-optpbe-vdw", # Reparametrized PBE for vdW + "gga-x-optx", # Handy & Cohen OPTX 01 + "gga-x-pbe", # Perdew, Burke & Ernzerhof + "gga-x-pbe-gaussian", # Perdew, Burke & Ernzerhof with parameter values used in Gaussian + "gga-x-pbe-jsjr", # Reparametrized PBE by Pedroza, Silva & Capelle + "gga-x-pbe-mod", # Perdew, Burke & Ernzerhof with less precise value for beta + "gga-x-pbe-mol", # Reparametrized PBE by del Campo, Gazquez, Trickey & Vela + "gga-x-pbe-r", # Revised PBE from Zhang & Yang + "gga-x-pbe-sol", # Perdew, Burke & Ernzerhof SOL + "gga-x-pbe-tca", # PBE revised by Tognetti et al + "gga-x-pbea", # Madsen 07 + "gga-x-pbefe", # PBE for formation energies + "gga-x-pbeint", # PBE for hybrid interfaces + "gga-x-pbek1-vdw", # Reparametrized PBE for vdW + "gga-x-pbepow", # PBE power + "gga-x-pbetrans", # Gradient-regulated connection-based correction for the PBE exchange + "gga-x-pw86", # Perdew & Wang 86 + "gga-x-pw91", # Perdew & Wang 91 + "gga-x-pw91-mod", # PW91, alternate version with more digits + "gga-x-q1d", # Functional for quasi-1D systems + "gga-x-q2d", # Chiodo et al + "gga-x-revssb-d", # Revised Swart, Sola and Bickelhaupt dispersion + "gga-x-rge2", # Regularized PBE + "gga-x-rpbe", # Hammer, Hansen, and Norskov + "gga-x-rpw86", # Refitted Perdew & Wang 86 + "gga-x-s12g", # Swart 2012 GGA exchange + "gga-x-sfat", # Short-range recipe for B88 functional - Yukawa + "gga-x-sfat-pbe", # Short-range recipe for PBE functional - Yukawa + "gga-x-sg4", # Semiclassical GGA at fourth order + "gga-x-sogga", # Second-order generalized gradient approximation + "gga-x-sogga11", # Second-order generalized gradient approximation 2011 + "gga-x-ssb", # Swart, Sola and Bickelhaupt + "gga-x-ssb-d", # Swart, Sola and Bickelhaupt dispersion + "gga-x-ssb-sw", # Swart, Sola and Bickelhaupt correction to PBE + "gga-x-vmt-ge", # Vela, Medel, and Trickey with mu = mu_GE + "gga-x-vmt-pbe", # Vela, Medel, and Trickey with mu = mu_PBE +] + +elec_ex_corr_func_c_options = [ + "c-none", # no correlation + "gga-c-acgga", # acGGA, asymptotically corrected GGA correlation + "gga-c-acggap", # acGGA+, asymptotically corrected GGA correlation+ + "gga-c-am05", # Armiento & Mattsson 05 + "gga-c-apbe", # mu fixed from the semiclassical neutral atom + "gga-c-bmk", # Boese-Martin correlation for kinetics + "gga-c-ccdf", # ccDF: coupled-cluster motivated density functional + "gga-c-chachiyo", # Chachiyo simple GGA correlation + "gga-c-cs1", # A dynamical correlation functional + "gga-c-ft97", # Filatov & Thiel correlation + "gga-c-gam", # Minnesota GAM correlation functional + "gga-c-gapc", # GapC + "gga-c-gaploc", # Gaploc + "gga-c-hcth-a", # HCTH-A + "gga-c-lm", # Langreth & Mehl + "gga-c-lyp", # Lee, Yang & Parr + "gga-c-lypr", # Short-range LYP by Ai, Fang, and Su + "gga-c-mggac", # beta fitted to LC20 to be used with MGGAC + "gga-c-n12", # Minnesota N12 correlation functional + "gga-c-n12-sx", # Minnesota N12-SX correlation functional + "gga-c-op-b88", # one-parameter progressive functional (B88 version) + "gga-c-op-g96", # one-parameter progressive functional (G96 version) + "gga-c-op-pbe", # one-parameter progressive functional (PBE version) + "gga-c-op-pw91", # one-parameter progressive functional (PW91 version) + "gga-c-op-xalpha", # one-parameter progressive functional (Xalpha version) + "gga-c-optc", # Optimized correlation functional of Cohen and Handy + "gga-c-p86", # Perdew 86 + "gga-c-p86-ft", # Perdew 86 with more accurate value for ftilde + "gga-c-p86vwn", # Perdew 86 based on VWN5 correlation + "gga-c-p86vwn-ft", # Perdew 86 based on VWN5 correlation, with more accurate value for ftilde + "gga-c-pbe", # Perdew, Burke & Ernzerhof + "gga-c-pbe-gaussian", # Perdew, Burke & Ernzerhof with parameters from Gaussian + "gga-c-pbe-jrgx", # Reparametrized PBE by Pedroza, Silva & Capelle + "gga-c-pbe-mol", # Reparametrized PBE by del Campo, Gazquez, Trickey & Vela + "gga-c-pbe-sol", # Perdew, Burke & Ernzerhof SOL + "gga-c-pbe-vwn", # Perdew, Burke & Ernzerhof based on VWN correlation + "gga-c-pbefe", # PBE for formation energies + "gga-c-pbeint", # PBE for hybrid interfaces + "gga-c-pbeloc", # Semilocal dynamical correlation + "gga-c-pw91", # Perdew & Wang 91 + "gga-c-q2d", # Chiodo et al + "gga-c-regtpss", # regularized TPSS correlation + "gga-c-revtca", # Tognetti, Cortona, Adamo (revised) + "gga-c-rge2", # Regularized PBE + "gga-c-scan-e0", # GGA component of SCAN + "gga-c-sg4", # Semiclassical GGA at fourth order + "gga-c-sogga11", # Second-order generalized gradient approximation 2011 + "gga-c-sogga11-x", # To be used with HYB_GGA_X_SOGGA11_X + "gga-c-spbe", # PBE correlation to be used with the SSB exchange + "gga-c-tau-hcth", # correlation part of tau-hcth + "gga-c-tca", # Tognetti, Cortona, Adamo + "gga-c-tm-lyp", # Takkar and McCarthy reparametrization + "gga-c-tm-pbe", # Thakkar and McCarthy reparametrization + "gga-c-w94", # Wilson 94 (Eq. 25) + "gga-c-wi", # Wilson & Ivanov + "gga-c-wi0", # Wilson & Ivanov initial version + "gga-c-wl", # Wilson & Levy + "gga-c-xpbe", # Extended PBE by Xu & Goddard III + "gga-c-zpbeint", # spin-dependent gradient correction to PBEint + "gga-c-zpbesol", # spin-dependent gradient correction to PBEsol + "gga-c-zvpbeint", # another spin-dependent correction to PBEint + "gga-c-zvpbeloc", # PBEloc variation with enhanced compatibility with exact exchange + "gga-c-zvpbesol", # another spin-dependent correction to PBEsol + "lda-c-1d-csc", # Casula, Sorella & Senatore + "lda-c-1d-loos", # P-F Loos correlation LDA + "lda-c-2d-amgb", # AMGB (for 2D systems) + "lda-c-2d-prm", # PRM (for 2D systems) + "lda-c-br78", # Brual & Rothstein 78 + "lda-c-chachiyo", # Chachiyo simple 2 parameter correlation + "lda-c-chachiyo-mod", # Chachiyo simple 2 parameter correlation with modified spin scaling + "lda-c-gk72", # Gordon and Kim 1972 + "lda-c-gl", # Gunnarson & Lundqvist + "lda-c-gombas", # Gombas + "lda-c-hl", # Hedin & Lundqvist + "lda-c-karasiev", # Karasiev reparameterization of Chachiyo + "lda-c-karasiev-mod", # Karasiev reparameterization of Chachiyo + "lda-c-lp96", # Liu-Parr correlation + "lda-c-mcweeny", # McWeeny 76 + "lda-c-ml1", # Modified LSD (version 1) of Proynov and Salahub + "lda-c-ml2", # Modified LSD (version 2) of Proynov and Salahub + "lda-c-ob-pw", # Ortiz & Ballone (PW parametrization) + "lda-c-ob-pz", # Ortiz & Ballone (PZ parametrization) + "lda-c-ow", # Optimized Wigner + "lda-c-ow-lyp", # Wigner with corresponding LYP parameters + "lda-c-pk09", # Proynov and Kong 2009 + "lda-c-pmgb06", # Long-range LDA correlation functional + "lda-c-pw", # Perdew & Wang + "lda-c-pw-mod", # Perdew & Wang (modified) + "lda-c-pw-rpa", # Perdew & Wang (fit to the RPA energy) + "lda-c-pz", # Perdew & Zunger + "lda-c-pz-mod", # Perdew & Zunger (Modified) + "lda-c-rc04", # Ragot-Cortona + "lda-c-rpa", # Random Phase Approximation (RPA) + "lda-c-rpw92", # Ruggeri, Rios, and Alavi restricted fit + "lda-c-upw92", # Ruggeri, Rios, and Alavi unrestricted fit + "lda-c-vbh", # von Barth & Hedin + "lda-c-vwn", # Vosko, Wilk & Nusair (VWN5) + "lda-c-vwn-1", # Vosko, Wilk & Nusair (VWN1) + "lda-c-vwn-2", # Vosko, Wilk & Nusair (VWN2) + "lda-c-vwn-3", # Vosko, Wilk & Nusair (VWN3) + "lda-c-vwn-4", # Vosko, Wilk & Nusair (VWN4) + "lda-c-vwn-rpa", # Vosko, Wilk & Nusair (VWN5_RPA) + "lda-c-w20", # Xie, Wu, and Zhao interpolation ansatz without fitting parameters + "lda-c-wigner", # Wigner + "lda-c-xalpha", # Slater's Xalpha + "mgga-c-b88", # Meta-GGA correlation by Becke + "mgga-c-b94", # Becke 1994 meta-GGA correlation + "mgga-c-bc95", # Becke correlation 95 + "mgga-c-cc", # Self-interaction corrected correlation functional by Schmidt et al + "mgga-c-ccalda", # Iso-orbital corrected LDA correlation by Lebeda et al + "mgga-c-cs", # Colle and Salvetti + "mgga-c-dldf", # Dispersionless Density Functional + "mgga-c-hltapw", # Half-and-half meta-LDAized PW correlation by Lehtola and Marques + "mgga-c-kcis", # Krieger, Chen, Iafrate, and Savin + "mgga-c-kcisk", # Krieger, Chen, and Kurth + "mgga-c-m05", # Minnesota M05 correlation functional + "mgga-c-m05-2x", # Minnesota M05-2X correlation functional + "mgga-c-m06", # Minnesota M06 correlation functional + "mgga-c-m06-2x", # Minnesota M06-2X correlation functional + "mgga-c-m06-hf", # Minnesota M06-HF correlation functional + "mgga-c-m06-l", # Minnesota M06-L correlation functional + "mgga-c-m06-sx", # Minnesota M06-SX correlation functional + "mgga-c-m08-hx", # Minnesota M08 correlation functional + "mgga-c-m08-so", # Minnesota M08-SO correlation functional + "mgga-c-m11", # Minnesota M11 correlation functional + "mgga-c-m11-l", # Minnesota M11-L correlation functional + "mgga-c-mn12-l", # Minnesota MN12-L correlation functional + "mgga-c-mn12-sx", # Minnesota MN12-SX correlation functional + "mgga-c-mn15", # Minnesota MN15 correlation functional + "mgga-c-mn15-l", # Minnesota MN15-L correlation functional + "mgga-c-pkzb", # Perdew, Kurth, Zupan, and Blaha + "mgga-c-r2scan", # Re-regularized SCAN correlation by Furness et al + "mgga-c-r2scan01", # Re-regularized SCAN correlation with larger value for eta + "mgga-c-r2scanl", # Deorbitalized re-regularized SCAN (r2SCAN-L) correlation + "mgga-c-revm06", # Revised Minnesota M06 correlation functional + "mgga-c-revm06-l", # Minnesota revM06-L correlation functional + "mgga-c-revm11", # Revised Minnesota M11 correlation functional + "mgga-c-revscan", # revised SCAN + "mgga-c-revscan-vv10", # REVSCAN + VV10 correlation + "mgga-c-revtm", # revised Tao and Mo 2016 exchange + "mgga-c-revtpss", # revised TPSS correlation + "mgga-c-rmggac", # Revised correlation energy for MGGAC exchange functional + "mgga-c-rppscan", # r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior + "mgga-c-rregtm", # Revised regTM correlation by Jana et al + "mgga-c-rscan", # Regularized SCAN correlation by Bartok and Yates + "mgga-c-scan", # SCAN correlation of Sun, Ruzsinszky, and Perdew + "mgga-c-scan-rvv10", # SCAN + rVV10 correlation + "mgga-c-scan-vv10", # SCAN + VV10 correlation + "mgga-c-scanl", # Deorbitalized SCAN (SCAN-L) correlation + "mgga-c-scanl-rvv10", # SCAN-L + rVV10 correlation + "mgga-c-scanl-vv10", # SCAN-L + VV10 correlation + "mgga-c-tm", # Tao and Mo 2016 correlation + "mgga-c-tpss", # Tao, Perdew, Staroverov & Scuseria + "mgga-c-tpss-gaussian", # Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian + "mgga-c-tpssloc", # Semilocal dynamical correlation + "mgga-c-vsxc", # VSXC (correlation part) +] + + +elec_ex_corr_func_xc_options = [ + "gga-b97-3c", # Becke 97-3c by Grimme et. al. + "gga-b97-d", # Becke 97-D + "gga-b97-gga1", # Becke 97 GGA-1 + "gga-beefvdw", # BEEF-vdW exchange-correlation + "gga-edf1", # EDF1 + "gga-hcth-120", # HCTH/120 + "gga-hcth-147", # HCTH/147 + "gga-hcth-407", # HCTH/407 + "gga-hcth-407p", # HCTH/407+ + "gga-hcth-93", # HCTH/93 + "gga-hcth-p14", # HCTH p=1/4 + "gga-hcth-p76", # HCTH p=7/6 + "gga-hle16", # High local exchange 2016 + "gga-kt1", # Keal and Tozer, version 1 + "gga-kt2", # Keal and Tozer, version 2 + "gga-kt3", # Keal and Tozer, version 3 + "gga-mohlyp", # Functional for organometallic chemistry + "gga-mohlyp2", # Functional for barrier heights + "gga-mpwlyp1w", # mPWLYP1w + "gga-ncap", # NCAP exchange + P86 correlation + "gga-oblyp-d", # oBLYP-D functional of Goerigk and Grimme + "gga-opbe-d", # oPBE-D functional of Goerigk and Grimme + "gga-opwlyp-d", # oPWLYP-D functional of Goerigk and Grimme + "gga-pbe1w", # PBE1W + "gga-pbelyp1w", # PBELYP1W + "gga-th-fc", # Tozer and Handy v. FC + "gga-th-fcfo", # Tozer and Handy v. FCFO + "gga-th-fco", # Tozer and Handy v. FCO + "gga-th-fl", # Tozer and Handy v. FL + "gga-th1", # Tozer and Handy v. 1 + "gga-th2", # Tozer and Handy v. 2 + "gga-th3", # Tozer and Handy v. 3 + "gga-th4", # Tozer and Handy v. 4 + "gga-vv10", # Vydrov and Van Voorhis + "gga-xlyp", # XLYP + "hyb-gga-apbe0", # Hybrid based on APBE + "hyb-gga-apf", # APF hybrid functional + "hyb-gga-b1lyp", # B1LYP + "hyb-gga-b1pw91", # B1PW91 + "hyb-gga-b1wc", # B1WC + "hyb-gga-b3lyp", # B3LYP + "hyb-gga-b3lyp-mcm1", # B3LYP-MCM1 + "hyb-gga-b3lyp-mcm2", # B3LYP-MCM2 + "hyb-gga-b3lyp3", # B3LYP with VWN functional 3 instead of RPA + "hyb-gga-b3lyp5", # B3LYP with VWN functional 5 instead of RPA + "hyb-gga-b3lyps", # B3LYP* + "hyb-gga-b3p86", # B3P86 + "hyb-gga-b3p86-nwchem", # B3P86, NWChem version + "hyb-gga-b3pw91", # The original (ACM, B3PW91) hybrid of Becke + "hyb-gga-b5050lyp", # B5050LYP + "hyb-gga-b97", # Becke 97 + "hyb-gga-b97-1", # Becke 97-1 + "hyb-gga-b97-1p", # Version of B97 by Cohen and Handy + "hyb-gga-b97-2", # Becke 97-2 + "hyb-gga-b97-3", # Becke 97-3 + "hyb-gga-b97-k", # Boese-Martin for Kinetics + "hyb-gga-bhandh", # BHandH i.e. BHLYP + "hyb-gga-bhandhlyp", # BHandHLYP + "hyb-gga-blyp35", # BLYP35 + "hyb-gga-cam-b3lyp", # CAM version of B3LYP + "hyb-gga-cam-o3lyp", # CAM-O3LYP + "hyb-gga-cam-pbeh", # CAM hybrid screened exchange PBE version + "hyb-gga-cam-qtp-00", # CAM-B3LYP retuned using ionization potentials of water + "hyb-gga-cam-qtp-01", # CAM-B3LYP retuned using ionization potentials of water + "hyb-gga-cam-qtp-02", # CAM-B3LYP retuned using ionization potentials of water + "hyb-gga-camh-b3lyp", # CAM version of B3LYP, tuned for TDDFT + "hyb-gga-camy-b3lyp", # CAMY version of B3LYP + "hyb-gga-camy-blyp", # CAMY version of BLYP + "hyb-gga-camy-pbeh", # CAMY hybrid screened exchange PBE version + "hyb-gga-cap0", # Correct Asymptotic Potential hybrid + "hyb-gga-case21", # CASE21: Constrained And Smoothed semi-Empirical 2021 functional + "hyb-gga-edf2", # EDF2 + "hyb-gga-hapbe", # Hybrid based in APBE and zvPBEloc + "hyb-gga-hflyp", # HF + LYP correlation + "hyb-gga-hjs-b88", # HJS hybrid screened exchange B88 version + "hyb-gga-hjs-b97x", # HJS hybrid screened exchange B97x version + "hyb-gga-hjs-pbe", # HJS hybrid screened exchange PBE version + "hyb-gga-hjs-pbe-sol", # HJS hybrid screened exchange PBE_SOL version + "hyb-gga-hpbeint", # hPBEint + "hyb-gga-hse-sol", # HSEsol + "hyb-gga-hse03", # HSE03 + "hyb-gga-hse06", # HSE06 + "hyb-gga-hse12", # HSE12 + "hyb-gga-hse12s", # HSE12 (short-range version) + "hyb-gga-kmlyp", # Kang-Musgrave hybrid + "hyb-gga-lb07", # Livshits and Baer, empirical functional also used for IP tuning + "hyb-gga-lc-blyp", # LC version of BLYP + "hyb-gga-lc-blyp-ea", # LC version of BLYP for electron affinities + "hyb-gga-lc-blypr", # LC version of BLYP with correlation only in the short range + "hyb-gga-lc-bop", # LC version of B88 + "hyb-gga-lc-pbeop", # LC version of PBE + "hyb-gga-lc-qtp", # CAM-B3LYP retuned using ionization potentials of water + "hyb-gga-lc-vv10", # Vydrov and Van Voorhis + "hyb-gga-lc-wpbe", # Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria + "hyb-gga-lc-wpbe-whs", # Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria + "hyb-gga-lc-wpbe08-whs", # Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria + "hyb-gga-lc-wpbeh-whs", # Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria + "hyb-gga-lc-wpbesol-whs", # Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria + "hyb-gga-lcy-blyp", # LCY version of BLYP + "hyb-gga-lcy-pbe", # LCY version of PBE + "hyb-gga-lrc-wpbe", # Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert + "hyb-gga-lrc-wpbeh", # Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert + "hyb-gga-mb3lyp-rc04", # B3LYP with RC04 LDA + "hyb-gga-mcam-b3lyp", # Modified CAM-B3LYP by Day, Nguyen and Pachter + "hyb-gga-mpw1k", # mPW1K + "hyb-gga-mpw1lyp", # mPW1LYP + "hyb-gga-mpw1pbe", # mPW1PBE + "hyb-gga-mpw1pw", # mPW1PW + "hyb-gga-mpw3lyp", # MPW3LYP + "hyb-gga-mpw3pw", # MPW3PW of Adamo & Barone + "hyb-gga-mpwlyp1m", # MPW with 1 par. for metals/LYP + "hyb-gga-o3lyp", # O3LYP + "hyb-gga-pbe-2x", # PBE-2X: PBE0 with 56% exact exchange + "hyb-gga-pbe-mol0", # PBEmol0 + "hyb-gga-pbe-molb0", # PBEmolbeta0 + "hyb-gga-pbe-sol0", # PBEsol0 + "hyb-gga-pbe0-13", # PBE0-1/3 + "hyb-gga-pbe38", # PBE38: PBE0 with 3/8 = 37.5% exact exchange + "hyb-gga-pbe50", # PBE50 + "hyb-gga-pbeb0", # PBEbeta0 + "hyb-gga-pbeh", # PBEH (PBE0) + "hyb-gga-qtp17", # Global hybrid for vertical ionization potentials + "hyb-gga-rcam-b3lyp", # Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction + "hyb-gga-revb3lyp", # Revised B3LYP + "hyb-gga-sb98-1a", # SB98 (1a) + "hyb-gga-sb98-1b", # SB98 (1b) + "hyb-gga-sb98-1c", # SB98 (1c) + "hyb-gga-sb98-2a", # SB98 (2a) + "hyb-gga-sb98-2b", # SB98 (2b) + "hyb-gga-sb98-2c", # SB98 (2c) + "hyb-gga-tuned-cam-b3lyp", # CAM version of B3LYP, tuned for excitations and properties + "hyb-gga-wb97", # wB97 range-separated functional + "hyb-gga-wb97x", # wB97X range-separated functional + "hyb-gga-wb97x-d", # wB97X-D range-separated functional + "hyb-gga-wb97x-d3", # wB97X-D3 range-separated functional + "hyb-gga-wb97x-v", # wB97X-V range-separated functional + "hyb-gga-wc04", # Hybrid fitted to carbon NMR shifts + "hyb-gga-whpbe0", # Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al + "hyb-gga-wp04", # Hybrid fitted to proton NMR shifts + "hyb-gga-x3lyp", # X3LYP + "hyb-lda-bn05", # Baer and Neuhauser, gamma=1 + "hyb-lda-cam-lda0", # CAM version of LDA0 + "hyb-lda-lda0", # LDA hybrid exchange (LDA0) + "hyb-mgga-b0kcis", # Hybrid based on KCIS + "hyb-mgga-b86b95", # Mixture of B86 with BC95 + "hyb-mgga-b88b95", # Mixture of B88 with BC95 (B1B95) + "hyb-mgga-b94-hyb", # Becke 1994 hybrid meta-GGA + "hyb-mgga-b98", # Becke 98 + "hyb-mgga-bb1k", # Mixture of B88 with BC95 from Zhao and Truhlar + "hyb-mgga-br3p86", # BR3P86 hybrid meta-GGA from Neumann and Handy + "hyb-mgga-edmggah", # EDMGGA hybrid + "hyb-mgga-lc-tmlyp", # Long-range corrected TM-LYP by Jana et al + "hyb-mgga-mpw1b95", # Mixture of mPW91 with BC95 from Zhao and Truhlar + "hyb-mgga-mpw1kcis", # MPW1KCIS for barrier heights + "hyb-mgga-mpwb1k", # Mixture of mPW91 with BC95 for kinetics + "hyb-mgga-mpwkcis1k", # MPWKCIS1K for barrier heights + "hyb-mgga-pbe1kcis", # PBE1KCIS for binding energies + "hyb-mgga-pw6b95", # Mixture of PW91 with BC95 from Zhao and Truhlar + "hyb-mgga-pw86b95", # Mixture of PW86 with BC95 + "hyb-mgga-pwb6k", # Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics + "hyb-mgga-revtpssh", # revTPSSh + "hyb-mgga-tpss0", # TPSS0 with 25% exact exchange + "hyb-mgga-tpss1kcis", # TPSS1KCIS for thermochemistry and kinetics + "hyb-mgga-tpssh", # TPSSh + "hyb-mgga-wb97m-v", # wB97M-V exchange-correlation functional + "hyb-mgga-x1b95", # Mixture of X with BC95 + "hyb-mgga-xb1k", # Mixture of X with BC95 for kinetics + "lda-1d-ehwlrg-1", # LDA constructed from slab-like systems of 1 electron + "lda-1d-ehwlrg-2", # LDA constructed from slab-like systems of 2 electrons + "lda-1d-ehwlrg-3", # LDA constructed from slab-like systems of 3 electrons + "lda-corrksdt", # Corrected KSDT by Karasiev, Dufty and Trickey + "lda-gdsmfb", # Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz + "lda-ksdt", # Karasiev, Sjostrom, Dufty & Trickey + "lda-lp-a", # Lee-Parr reparametrization A + "lda-lp-b", # Lee-Parr reparametrization B + "lda-teter93", # Teter 93 + "lda-tih", # Neural network LDA from Tozer et al + "lda-zlp", # Zhao, Levy & Parr, Eq. (20) + "mgga-b97m-v", # B97M-V exchange-correlation functional + "mgga-cc06", # Cancio and Chou 2006 + "mgga-hle17", # High local exchange 2017 + "mgga-lp90", # Lee & Parr, Eq. (56) + "mgga-otpss-d", # oTPSS-D functional of Goerigk and Grimme + "mgga-tpsslyp1w", # TPSSLYP1W + "mgga-vcml-rvv10", # VCML-rVV10 by Trepte and Voss + "mgga-zlp", # Zhao, Levy & Parr, Eq. (21) +] + + + +JDFTXDumpFreqOptions = ["Electronic", "End", "Fluid", "Gummel", "Init", "Ionic"] +JDFTXDumpVarOptions = [ + "BandEigs", # Band Eigenvalues + "BandProjections", # Projections of each band state against each + # atomic orbital + "BandUnfold", # Unfold band structure from supercell to unit cell + # (see command band-unfold) + "Berry", # Berry curvature i , only allowed at End + # (see command Cprime-params) + "BGW", # G-space wavefunctions, density and potential for Berkeley GW + # (requires HDF5 support) + "BoundCharge", # Bound charge in the fluid + "BulkEpsilon", # Dielectric constant of a periodic solid + # (see command bulk-epsilon) + "ChargedDefect", # Calculate energy correction for charged defect + # (see command charged-defect) + "CoreDensity", # Total core electron density + # (from partial core corrections) + "Dfluid", # Electrostatic potential due to fluid alone + "Dipole", # Dipole moment of explicit charges + # (ionic and electronic) + "Dn", # First order change in electronic density + "DOS", # Density of States (see command density-of-states) + "Dtot", # Total electrostatic potential + "Dvac", # Electrostatic potential due to explicit system alone + "DVext", # External perturbation + "DVscloc", # First order change in local self-consistent potential + "DWfns", # Perturbation Wavefunctions + "Ecomponents", # Components of the energy + "EigStats", # Band eigenvalue statistics: + # HOMO, LUMO, min, max and Fermi level + "ElecDensity", # Electronic densities (n or nup,ndn) + "ElecDensityAccum", # Electronic densities (n or nup,ndn) + # accumulated over MD trajectory + "EresolvedDensity", # Electron density from bands within + # specified energy ranges + "ExcCompare", # Energies for other exchange-correlation functionals + # (see command elec-ex-corr-compare) + "Excitations", # Dumps dipole moments and transition strength + # (electric-dipole) of excitations + "FCI", # Output Coulomb matrix elements in FCIDUMP format + "FermiDensity", # Electron density from fermi-derivative at + # specified energy + "FermiVelocity", # Fermi velocity, density of states at Fermi + # level and related quantities + "Fillings", # Fillings + "FluidDebug", # Fluid specific debug output if any + "FluidDensity", # Fluid densities (NO,NH,nWater for explicit fluids, + # cavity function for PCMs) + "Forces", # Forces on the ions in the coordinate system selected by + # command forces-output-coords + "Gvectors", # List of G vectors in reciprocal lattice basis, + # for each k-point + "IonicDensity", # Nuclear charge density (with gaussians) + "IonicPositions", # Ionic positions in the same format + # (and coordinate system) as the input file + "KEdensity", # Kinetic energy density of the valence electrons + "Kpoints", # List of reduced k-points in calculation, + # and mapping to the unreduced k-point mesh + "L", # Angular momentum matrix elements, only allowed at End + # (see command Cprime-params) + "Lattice", # Lattice vectors in the same format as the input file + "Momenta", # Momentum matrix elements in a binary file + # (indices outer to inner: state, cartesian direction, band1, band2) + "None", # Dump nothing + "Ocean", # Wave functions for Ocean code + "OrbitalDep", # Custom output from orbital-dependent functionals + # (eg. quasi-particle energies, discontinuity potential) + "Q", # Quadrupole r*p matrix elements, only allowed at End + # (see command Cprime-params) + "QMC", # Blip'd orbitals and potential for CASINO [27] + "R", # Position operator matrix elements, only allowed at End + # (see command Cprime-params) + "RealSpaceWfns", # Real-space wavefunctions (one column per file) + "RhoAtom", # Atomic-orbital projected density matrices + # (only for species with +U enabled) + "SelfInteractionCorrection", # Calculates Perdew-Zunger self-interaction + # corrected Kohn-Sham eigenvalues + "SlabEpsilon", # Local dielectric function of a slab + # (see command slab-epsilon) + "SolvationRadii", # Effective solvation radii based on fluid bound charge + # distribution + "Spin", # Spin matrix elements from non-collinear calculations in a + # binary file (indices outer to inner: state, cartesian direction, band1, + # # band2) + "State", # All variables needed to restart calculation: wavefunction and + # fluid state/fillings if any + "Stress", # Dumps dE/dR_ij where R_ij is the i'th component of the + # j'th lattice vector + "Symmetries", # List of symmetry matrices (in covariant lattice + # coordinates) + "Vcavity", # Fluid cavitation potential on the electron density that + # determines the cavity + "Velocities", # Diagonal momentum/velocity matrix elements in a binary + # file (indices outer to inner: state, band, cartesian direction) + "VfluidTot", # Total contribution of fluid to the electron potential + "Vlocps", # Local part of pseudopotentials + "Vscloc", # Self-consistent potential + "XCanalysis", # Debug VW KE density, single-particle-ness and + # spin-polarzied Hartree potential +] \ No newline at end of file From cab8e1e0f08ea88dee2753ef1951db3eb8b3a48f Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 14:15:11 -0600 Subject: [PATCH 133/203] Moved common deepcopy tag containers to jdftxinfile_ref_options --- .../jdftx/io/jdftxinfile_ref_options.py | 89 ++++++++++++++++++- 1 file changed, 88 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py index 03bdc2d394..59f3b1ee1e 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py +++ b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py @@ -1,3 +1,6 @@ +from jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer + + elec_ex_corr_func_options = [ "gga", # Perdew-Burke-Ernzerhof GGA "gga-PBE", # Perdew-Burke-Ernzerhof GGA @@ -576,4 +579,88 @@ "Vscloc", # Self-consistent potential "XCanalysis", # Debug VW KE density, single-particle-ness and # spin-polarzied Hartree potential -] \ No newline at end of file +] +# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for +# different tags +JDFTXMinimize_subtagdict = { + "alphaTincreaseFactor": FloatTag(), + "alphaTmin": FloatTag(), + "alphaTreduceFactor": FloatTag(), + "alphaTstart": FloatTag(), + "dirUpdateScheme": StrTag( + options=[ + "FletcherReeves", + "HestenesStiefel", + "L-BFGS", + "PolakRibiere", + "SteepestDescent", + ] + ), + "energyDiffThreshold": FloatTag(), + "fdTest": BoolTag(), + "history": IntTag(), + "knormThreshold": FloatTag(), + "linminMethod": StrTag( + options=["CubicWolfe", "DirUpdateRecommended", "Quad", "Relax"] + ), + "nAlphaAdjustMax": FloatTag(), + "nEnergyDiff": IntTag(), + "nIterations": IntTag(), + "updateTestStepSize": BoolTag(), + "wolfeEnergy": FloatTag(), + "wolfeGradient": FloatTag(), +} +JDFTXFluid_subtagdict = { + 'epsBulk': FloatTag(), + 'epsInf': FloatTag(), + 'epsLJ': FloatTag(), + 'Nnorm': FloatTag(), + 'pMol': FloatTag(), + 'poleEl': TagContainer( + can_repeat = True, + write_tagname=True, + subtags = { + "omega0": FloatTag(write_tagname=False, optional=False), + "gamma0": FloatTag(write_tagname=False, optional=False), + "A0": FloatTag(write_tagname=False, optional=False), + }, + ), + # 'poleEl': FloatTag(can_repeat = True), + "Pvap": FloatTag(), + "quad_nAlpha": FloatTag(), + "quad_nBeta": FloatTag(), + "quad_nGamma": FloatTag(), + "representation": TagContainer( + subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), + "PsiAlpha": FloatTag()} + ), + "Res": FloatTag(), + "Rvdw": FloatTag(), + "s2quadType": StrTag( + options=[ + "10design60", + "11design70", + "12design84", + "13design94", + "14design108", + "15design120", + "16design144", + "17design156", + "18design180", + "19design204", + "20design216", + "21design240", + "7design24", + "8design36", + "9design48", + "Euler", + "Icosahedron", + "Octahedron", + "Tetrahedron", + ] + ), + "sigmaBulk": FloatTag(), + "tauNuc": FloatTag(), + "translation": StrTag(options=["ConstantSpline", "Fourier", + "LinearSpline"]), +} \ No newline at end of file From 0525e0d45e819428d8c0530409f8191ca3e01337 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 14:15:34 -0600 Subject: [PATCH 134/203] added deepcopy to references to func options lists --- .../jdftx/io/jdftxinfile_master_format.py | 103 ++---------------- 1 file changed, 11 insertions(+), 92 deletions(-) diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index 770542e679..5343c8d158 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -1,5 +1,9 @@ from copy import deepcopy +from atomate2.jdftx.io.jdftxinfile_ref_options import ( + JDFTXFluid_subtagdict, JDFTXMinimize_subtagdict +) + from atomate2.jdftx.io.jdftxinfile_ref_options import ( JDFTXDumpFreqOptions, JDFTXDumpVarOptions, elec_ex_corr_func_options, elec_ex_corr_func_x_options, elec_ex_corr_func_c_options, @@ -14,91 +18,6 @@ -# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for -# different tags -JDFTXMinimize_subtagdict = { - "alphaTincreaseFactor": FloatTag(), - "alphaTmin": FloatTag(), - "alphaTreduceFactor": FloatTag(), - "alphaTstart": FloatTag(), - "dirUpdateScheme": StrTag( - options=[ - "FletcherReeves", - "HestenesStiefel", - "L-BFGS", - "PolakRibiere", - "SteepestDescent", - ] - ), - "energyDiffThreshold": FloatTag(), - "fdTest": BoolTag(), - "history": IntTag(), - "knormThreshold": FloatTag(), - "linminMethod": StrTag( - options=["CubicWolfe", "DirUpdateRecommended", "Quad", "Relax"] - ), - "nAlphaAdjustMax": FloatTag(), - "nEnergyDiff": IntTag(), - "nIterations": IntTag(), - "updateTestStepSize": BoolTag(), - "wolfeEnergy": FloatTag(), - "wolfeGradient": FloatTag(), -} -JDFTXFluid_subtagdict = { - 'epsBulk': FloatTag(), - 'epsInf': FloatTag(), - 'epsLJ': FloatTag(), - 'Nnorm': FloatTag(), - 'pMol': FloatTag(), - 'poleEl': TagContainer( - can_repeat = True, - write_tagname=True, - subtags = { - "omega0": FloatTag(write_tagname=False, optional=False), - "gamma0": FloatTag(write_tagname=False, optional=False), - "A0": FloatTag(write_tagname=False, optional=False), - }, - ), - # 'poleEl': FloatTag(can_repeat = True), - "Pvap": FloatTag(), - "quad_nAlpha": FloatTag(), - "quad_nBeta": FloatTag(), - "quad_nGamma": FloatTag(), - "representation": TagContainer( - subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), - "PsiAlpha": FloatTag()} - ), - "Res": FloatTag(), - "Rvdw": FloatTag(), - "s2quadType": StrTag( - options=[ - "10design60", - "11design70", - "12design84", - "13design94", - "14design108", - "15design120", - "16design144", - "17design156", - "18design180", - "19design204", - "20design216", - "21design240", - "7design24", - "8design36", - "9design48", - "Euler", - "Icosahedron", - "Octahedron", - "Tetrahedron", - ] - ), - "sigmaBulk": FloatTag(), - "tauNuc": FloatTag(), - "translation": StrTag(options=["ConstantSpline", "Fourier", - "LinearSpline"]), -} - MASTER_TAG_LIST = { "extrafiles": { "include": StrTag(can_repeat=True), @@ -234,20 +153,20 @@ # (hyb-gga-HSE06) StrTag( write_tagname=True, - options=elec_ex_corr_func_options, + options=deepcopy(elec_ex_corr_func_options), ), TagContainer( subtags={ "funcX": StrTag(write_tagname=False, optional=False, - options=elec_ex_corr_func_x_options), + options=deepcopy(elec_ex_corr_func_x_options)), "funcC": StrTag(write_tagname=False, optional=False, - options=elec_ex_corr_func_c_options), + options=deepcopy(elec_ex_corr_func_c_options)), } ), TagContainer( subtags={ "funcXC": StrTag(write_tagname=False, optional=False, - options=elec_ex_corr_func_xc_options)} + options=deepcopy(elec_ex_corr_func_xc_options))} ), ] ), @@ -264,9 +183,9 @@ TagContainer( subtags={ "funcX": StrTag(write_tagname=False, optional=False, - options=elec_ex_corr_func_x_options), + options=deepcopy(elec_ex_corr_func_x_options)), "funcC": StrTag(write_tagname=False, optional=False, - options=elec_ex_corr_func_c_options), + options=deepcopy(elec_ex_corr_func_c_options)), } ), # TODO: add all XC options from here: @@ -276,7 +195,7 @@ TagContainer( subtags={ "funcXC": StrTag(write_tagname=False, optional=False, - options=elec_ex_corr_func_xc_options)} + options=deepcopy(elec_ex_corr_func_xc_options))} ), ], ), From 20ad4fb5c239908979caf57d5ffababc7bd11176 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 14:20:30 -0600 Subject: [PATCH 135/203] Renaming elec_ec_corr_func... to func... for line lengths + PEP8 --- .../jdftx/io/jdftxinfile_master_format.py | 49 ++++++++++++------- .../jdftx/io/jdftxinfile_ref_options.py | 8 +-- 2 files changed, 34 insertions(+), 23 deletions(-) diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index 5343c8d158..a545ddb98f 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -5,12 +5,15 @@ ) from atomate2.jdftx.io.jdftxinfile_ref_options import ( - JDFTXDumpFreqOptions, JDFTXDumpVarOptions, elec_ex_corr_func_options, - elec_ex_corr_func_x_options, elec_ex_corr_func_c_options, - elec_ex_corr_func_xc_options, + JDFTXDumpFreqOptions, JDFTXDumpVarOptions, func_options, + func_x_options, func_c_options, + func_xc_options, ) -from .generic_tags import BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, BoolTagContainer, DumpTagContainer, InitMagMomTag +from .generic_tags import ( + BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, + BoolTagContainer, DumpTagContainer, InitMagMomTag +) @@ -153,20 +156,20 @@ # (hyb-gga-HSE06) StrTag( write_tagname=True, - options=deepcopy(elec_ex_corr_func_options), + options=deepcopy(func_options), ), TagContainer( subtags={ "funcX": StrTag(write_tagname=False, optional=False, - options=deepcopy(elec_ex_corr_func_x_options)), + options=deepcopy(func_x_options)), "funcC": StrTag(write_tagname=False, optional=False, - options=deepcopy(elec_ex_corr_func_c_options)), + options=deepcopy(func_c_options)), } ), TagContainer( subtags={ "funcXC": StrTag(write_tagname=False, optional=False, - options=deepcopy(elec_ex_corr_func_xc_options))} + options=deepcopy(func_xc_options))} ), ] ), @@ -178,14 +181,14 @@ # (hyb-gga-HSE06) StrTag( write_tagname=True, - options=elec_ex_corr_func_options, + options=func_options, ), TagContainer( subtags={ "funcX": StrTag(write_tagname=False, optional=False, - options=deepcopy(elec_ex_corr_func_x_options)), + options=deepcopy(func_x_options)), "funcC": StrTag(write_tagname=False, optional=False, - options=deepcopy(elec_ex_corr_func_c_options)), + options=deepcopy(func_c_options)), } ), # TODO: add all XC options from here: @@ -195,7 +198,7 @@ TagContainer( subtags={ "funcXC": StrTag(write_tagname=False, optional=False, - options=deepcopy(elec_ex_corr_func_xc_options))} + options=deepcopy(func_xc_options))} ), ], ), @@ -1047,7 +1050,8 @@ can_repeat=True, subtags={ "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, + optional=False), "r": FloatTag(write_tagname=False, optional=False), "i0": FloatTag(write_tagname=False, optional=False), "i1": FloatTag(write_tagname=False, optional=False), @@ -1058,7 +1062,8 @@ can_repeat=True, subtags={ "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, + optional=False), "r": FloatTag(write_tagname=False, optional=False), }, ), @@ -1067,7 +1072,8 @@ can_repeat=True, subtags={ "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, + optional=False), "orbDesc": StrTag(write_tagname=False, optional=False), }, ), @@ -1075,7 +1081,8 @@ can_repeat=True, subtags={ "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, optional=False), + "atomIndex": IntTag(write_tagname=False, + optional=False), "orbDesc": StrTag(write_tagname=False, optional=False), }, ), @@ -1176,8 +1183,10 @@ ), "pcm-nonlinear-debug": TagContainer( subtags={ - "linearDielectric": BoolTag(write_tagname=False, optional=False), - "linearScreening": BoolTag(write_tagname=False, optional=False), + "linearDielectric": BoolTag(write_tagname=False, + optional=False), + "linearScreening": BoolTag(write_tagname=False, + optional=False), } ), }, @@ -1211,7 +1220,9 @@ def get_dump_tag_container(): "wannier-minimize", "defect-supercell", ] -__TAG_LIST__ = [tag for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group]] +__TAG_LIST__ = [ + tag for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group] +] __TAG_GROUPS__ = { tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group] } diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py index 59f3b1ee1e..354279a594 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py +++ b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py @@ -1,7 +1,7 @@ from jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer -elec_ex_corr_func_options = [ +func_options = [ "gga", # Perdew-Burke-Ernzerhof GGA "gga-PBE", # Perdew-Burke-Ernzerhof GGA "gga-PBEsol", # Perdew-Burke-Ernzerhof GGA reparametrized for solids @@ -24,7 +24,7 @@ "pot-LB94" # van Leeuwen-Baerends model potential (no total energy) ] -elec_ex_corr_func_x_options = [ +func_x_options = [ "gga-x-2d-b86", # Becke 86 in 2D "gga-x-2d-b86-mgc", # Becke 86 with modified gradient correction for 2D "gga-x-2d-b88", # Becke 88 in 2D @@ -128,7 +128,7 @@ "gga-x-vmt-pbe", # Vela, Medel, and Trickey with mu = mu_PBE ] -elec_ex_corr_func_c_options = [ +func_c_options = [ "c-none", # no correlation "gga-c-acgga", # acGGA, asymptotically corrected GGA correlation "gga-c-acggap", # acGGA+, asymptotically corrected GGA correlation+ @@ -288,7 +288,7 @@ ] -elec_ex_corr_func_xc_options = [ +func_xc_options = [ "gga-b97-3c", # Becke 97-3c by Grimme et. al. "gga-b97-d", # Becke 97-D "gga-b97-gga1", # Becke 97 GGA-1 From 0b35c4eec3b5d19d574735fc14effd15ff33bff4 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 14:20:46 -0600 Subject: [PATCH 136/203] PEP8 --- src/atomate2/jdftx/io/jdftxinfile_master_format.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index a545ddb98f..ce72d2ee2e 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -839,7 +839,8 @@ "energyScale": FloatTag(write_tagname=False, optional=False), "lengthScale": FloatTag(write_tagname=False), "FMixType": StrTag( - options=["LJPotential", "GaussianKernel"], write_tagname=False + options=["LJPotential", "GaussianKernel"], + write_tagname=False ), }, ), From 5f5ab75916a7033b22159ed93872136a4556a585 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 14:48:52 -0600 Subject: [PATCH 137/203] Now passes pre-commit --- src/atomate2/jdftx/io/jeiter.py | 158 ++++++++++++++++++++------------ 1 file changed, 98 insertions(+), 60 deletions(-) diff --git a/src/atomate2/jdftx/io/jeiter.py b/src/atomate2/jdftx/io/jeiter.py index d8e78e93f9..fcb00cb1ae 100644 --- a/src/atomate2/jdftx/io/jeiter.py +++ b/src/atomate2/jdftx/io/jeiter.py @@ -1,36 +1,50 @@ +"""Module for parsing JDFTx electronic minimization data. + +This module contains the JEiter class for parsing electronic minimization data. +""" + +from __future__ import annotations + from pymatgen.core.units import Ha_to_eV class JEiter: - """ - Class object for storing logged electronic minimization data for a single SCF step + """Electronic minimization data for a single SCF step. + + Class object for storing logged electronic minimization data for a single + SCF step. """ iter_type: str = None etype: str = None iter: int = None E: float = None - grad_K: float = None + grad_k: float = None alpha: float = None linmin: float = None t_s: float = None mu: float = None - nElectrons: float = None - abs_magneticMoment: float = None - tot_magneticMoment: float = None - subspaceRotationAdjust: float = None + nelectrons: float = None + abs_magneticmoment: float = None + tot_magneticmoment: float = None + subspacerotationadjust: float = None converged: bool = False converged_reason: str = None @classmethod - def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: str): - """ - Create a JEiter object from a list of lines of text from a JDFTx out file corresponding to a single SCF step + def _from_lines_collect( + cls, lines_collect: list[str], iter_type: str, etype: str + ) -> JEiter: + """Return JEiter object. + + Create a JEiter object from a list of lines of text from a JDFTx out + file corresponding to a single SCF step. Parameters ---------- lines_collect: list[str] - A list of lines of text from a JDFTx out file corresponding to a single SCF step + A list of lines of text from a JDFTx out file corresponding to a + single SCF step iter_type: str The type of electronic minimization step etype: str @@ -50,8 +64,10 @@ def _from_lines_collect(cls, lines_collect: list[str], iter_type: str, etype: st return instance def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + """Return True if opt iter line. + + Return True if the line_text is the start of a log message for a + JDFTx optimization step. Parameters ---------- @@ -60,35 +76,41 @@ def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: line_text: str A line of text from a JDFTx out file _iter_flag: str - The flag that indicates the start of a log message for a JDFTx optimization step + The flag that indicates the start of a log message for a JDFTx + optimization step Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ - is_line = _iter_flag in line_text - return is_line + return _iter_flag in line_text def read_iter_line(self, line_text: str) -> None: - """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + """Set class variables iter, E, grad_K, alpha, linmin, t_s. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- line_text: str - A line of text from a JDFTx out file containing the electronic minimization data + A line of text from a JDFTx out file containing the electronic + minimization data """ - self.iter = self._get_colon_var_t1(line_text, "Iter: ") + self.iter = int(self._get_colon_var_t1(line_text, "Iter: ")) self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV - self.grad_K = self._get_colon_var_t1(line_text, "|grad|_K: ") + self.grad_k = self._get_colon_var_t1(line_text, "|grad|_K: ") self.alpha = self._get_colon_var_t1(line_text, "alpha: ") self.linmin = self._get_colon_var_t1(line_text, "linmin: ") self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") def is_fillings_line(self, i: int, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + """Return True if fillings line. + + Return True if the line_text is the start of a log message for a + JDFTx optimization step. Parameters ---------- @@ -100,29 +122,36 @@ def is_fillings_line(self, i: int, line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ - is_line = "FillingsUpdate" in line_text - return is_line + return "FillingsUpdate" in line_text def read_fillings_line(self, fillings_line: str) -> None: - """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + """Set class variables mu, nelectrons, magneticmoment. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- fillings_line: str - A line of text from a JDFTx out file containing the electronic minimization data + A line of text from a JDFTx out file containing the electronic + minimization data """ - assert "FillingsUpdate:" in fillings_line - self.set_mu(fillings_line) - self.set_nElectrons(fillings_line) - if "magneticMoment" in fillings_line: - self.set_magdata(fillings_line) + if "FillingsUpdate:" in fillings_line: + self.set_mu(fillings_line) + self.set_nelectrons(fillings_line) + if "magneticMoment" in fillings_line: + self.set_magdata(fillings_line) + else: + raise ValueError("FillingsUpdate string not found") def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx optimization step + """Return True if subspace adjust line. + + Return True if the line_text is the start of a log message for a + JDFTx optimization step. Parameters ---------- @@ -134,32 +163,38 @@ def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx optimization step + True if the line_text is the start of a log message for a JDFTx + optimization step """ - is_line = "SubspaceRotationAdjust" in line_text - return is_line + return "SubspaceRotationAdjust" in line_text def read_subspaceadjust_line(self, line_text: str) -> None: - """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + """Set class variable subspaceRotationAdjust. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- line_text: str - A line of text from a JDFTx out file containing the electronic minimization data + A line of text from a JDFTx out file containing the electronic + minimization data """ self.subspaceRotationAdjust = self._get_colon_var_t1( line_text, "SubspaceRotationAdjust: set factor to" ) def set_magdata(self, fillings_line: str) -> None: - """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + """Set class variables abs_magneticMoment, tot_magneticMoment. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- fillings_line: str - A line of text from a JDFTx out file containing the electronic minimization data + A line of text from a JDFTx out file containing the electronic + minimization data """ _fillings_line = ( fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() @@ -168,9 +203,10 @@ def set_magdata(self, fillings_line: str) -> None: self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: - """ - Reads a float from an elec minimization line assuming value appears as - "... lkey value ..." + """Return float val from '...lkey: val...' in linetext. + + Read a float from an elec minimization line assuming value appears as + "... lkey value ...". Parameters ---------- @@ -190,27 +226,29 @@ def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: return colon_var def set_mu(self, fillings_line: str) -> None: - """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + """Set mu class variable. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- fillings_line: str - A line of text from a JDFTx out file containing the electronic minimization data + A line of text from a JDFTx out file containing the electronic + minimization data """ self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV - def set_nElectrons(self, fillings_line: str) -> None: - """ - Parses the lines of text corresponding to the electronic minimization data of a JDFTx out file + def set_nelectrons(self, fillings_line: str) -> None: + """Set nelectrons class variable. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- fillings_line: str - A line of text from a JDFTx out file containing the electronic minimization data + A line of text from a JDFTx out file containing the electronic + minimization data """ self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") - - -def deletme(): - print("deleteme") From cecd29371898d3ac0a67bad2af568e4084a3f1ef Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 15:57:19 -0600 Subject: [PATCH 138/203] PEP8 fix for JEiters requires restructuring. No longer inherits JEiter nor list and is just its own class. Likely going to be doing the same for higher up classes. --- src/atomate2/jdftx/io/jeiter.py | 10 +- src/atomate2/jdftx/io/jeiters.py | 204 +++++++++++++++++++++++----- tests/jdftx/io/test_JDFTXOutfile.py | 3 +- tests/jdftx/io/test_JEiters.py | 26 ++-- 4 files changed, 192 insertions(+), 51 deletions(-) diff --git a/src/atomate2/jdftx/io/jeiter.py b/src/atomate2/jdftx/io/jeiter.py index fcb00cb1ae..71f795b6bb 100644 --- a/src/atomate2/jdftx/io/jeiter.py +++ b/src/atomate2/jdftx/io/jeiter.py @@ -32,7 +32,7 @@ class JEiter: converged_reason: str = None @classmethod - def _from_lines_collect( + def from_lines_collect( cls, lines_collect: list[str], iter_type: str, etype: str ) -> JEiter: """Return JEiter object. @@ -180,7 +180,7 @@ def read_subspaceadjust_line(self, line_text: str) -> None: A line of text from a JDFTx out file containing the electronic minimization data """ - self.subspaceRotationAdjust = self._get_colon_var_t1( + self.subspacerotationadjust = self._get_colon_var_t1( line_text, "SubspaceRotationAdjust: set factor to" ) @@ -199,8 +199,8 @@ def set_magdata(self, fillings_line: str) -> None: _fillings_line = ( fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() ) - self.abs_magneticMoment = self._get_colon_var_t1(_fillings_line, "Abs: ") - self.tot_magneticMoment = self._get_colon_var_t1(_fillings_line, "Tot: ") + self.abs_magneticmoment = self._get_colon_var_t1(_fillings_line, "Abs: ") + self.tot_magneticmoment = self._get_colon_var_t1(_fillings_line, "Tot: ") def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: """Return float val from '...lkey: val...' in linetext. @@ -251,4 +251,4 @@ def set_nelectrons(self, fillings_line: str) -> None: A line of text from a JDFTx out file containing the electronic minimization data """ - self.nElectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") + self.nelectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") diff --git a/src/atomate2/jdftx/io/jeiters.py b/src/atomate2/jdftx/io/jeiters.py index 56495347a4..1b1d9a5665 100644 --- a/src/atomate2/jdftx/io/jeiters.py +++ b/src/atomate2/jdftx/io/jeiters.py @@ -1,8 +1,44 @@ -from pydash import lines +"""Module for JEiters class object. + +This module contains the JEiters class object for parsing a series of SCF steps. + +""" + +from __future__ import annotations + +from dataclasses import field +from typing import Any + from atomate2.jdftx.io.jeiter import JEiter -def gather_line_collections(iter_type: str, text_slice: list[str]): +def gather_line_collections( + iter_type: str, text_slice: list[str] +) -> tuple[list[list[str]], list[str]]: + """Gather line collections for JEiters initialization. + + Gathers list of line lists where each line list initializes a JEiter object, + and the remaining lines that do not initialize a JEiter object are used + for initialization unique to the JEiters object. + + Parameters + ---------- + iter_type: str + The type of electronic minimization step + text_slice: list[str] + A slice of text from a JDFTx out file corresponding to a series of + SCF steps + + Returns + ------- + line_collections: list[list[str]] + A list of lists of lines of text from a JDFTx out file corresponding to + a single SCF step + lines_collect: list[str] + A list of lines of text from a JDFTx out file corresponding to a single + SCF step + + """ lines_collect = [] line_collections = [] _iter_flag = f"{iter_type}: Iter:" @@ -17,55 +53,66 @@ def gather_line_collections(iter_type: str, text_slice: list[str]): return line_collections, lines_collect -class JEiters(list[JEiter], JEiter): - """ +class JEiters: + """Class object for series of SCF steps. + Class object for collecting and storing a series of SCF steps done between - geometric optimization steps + geometric optimization steps. """ iter_type: str = None etype: str = None - _iter_flag: str = None + iter_flag: str = None converged: bool = False - converged_Reason: str = None + converged_reason: str = None + slices: list[JEiter] = field(default_factory=list) @classmethod def from_text_slice( cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F" - ): - """ - Create a JEiters object from a slice of an out file's text corresponding to a series of SCF steps + ) -> JEiters: + """Return JEiters object. + + Create a JEiters object from a slice of an out file's text + corresponding to a series of SCF steps. Parameters ---------- text_slice : list[str] - A slice of text from a JDFTx out file corresponding to a series of SCF steps + A slice of text from a JDFTx out file corresponding to a series of + SCF steps iter_type: str The type of electronic minimization step etype: str The type of energy component """ line_collections, lines_collect = gather_line_collections(iter_type, text_slice) - instance = cls._from_lines_collect(line_collections[-1], iter_type, etype) - instance._iter_flag = f"{iter_type}: Iter:" + # instance = cls.from_lines_collect(line_collections[-1], iter_type, etype) + instance = cls() + instance.iter_flag = f"{iter_type}: Iter:" instance.iter_type = iter_type instance.etype = etype + instance.slices = [] for _lines_collect in line_collections: - instance.append(JEiter._from_lines_collect(_lines_collect, iter_type, etype)) + instance.slices.append( + JEiter.from_lines_collect(_lines_collect, iter_type, etype) + ) if len(lines_collect): - print(lines_collect) instance.parse_ending_lines(lines_collect) lines_collect = [] return instance def parse_text_slice(self, text_slice: list[str]) -> None: - """ - Parses a slice of text from a JDFTx out file corresponding to a series of SCF steps + """Parse text slice. + + Parse a slice of text from a JDFTx out file corresponding to a series + of SCF steps. Parameters ---------- text_slice: list[str] - A slice of text from a JDFTx out file corresponding to a series of SCF steps + A slice of text from a JDFTx out file corresponding to a series of + SCF steps """ lines_collect = [] _iter_flag = f"{self.iter_type}: Iter:" @@ -73,8 +120,8 @@ def parse_text_slice(self, text_slice: list[str]) -> None: if len(line_text.strip()): lines_collect.append(line_text) if _iter_flag in line_text: - self.append( - JEiter._from_lines_collect( + self.slices.append( + JEiter.from_lines_collect( lines_collect, self.iter_type, self.etype ) ) @@ -86,21 +133,26 @@ def parse_text_slice(self, text_slice: list[str]) -> None: lines_collect = [] def parse_ending_lines(self, ending_lines: list[str]) -> None: - """ - Parses the ending lines of text from a JDFTx out file corresponding to a series of SCF steps + """Parse ending lines. + + Parses the ending lines of text from a JDFTx out file corresponding to + a series of SCF steps. Parameters ---------- ending_lines: list[str] - The ending lines of text from a JDFTx out file corresponding to a series of SCF steps + The ending lines of text from a JDFTx out file corresponding to a + series of SCF steps """ for i, line in enumerate(ending_lines): if self.is_converged_line(i, line): self.read_converged_line(line) def is_converged_line(self, i: int, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message about convergence for a JDFTx optimization step + """Return True if converged line. + + Return True if the line_text is the start of a log message about + convergence for a JDFTx optimization step Parameters ---------- @@ -112,20 +164,110 @@ def is_converged_line(self, i: int, line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message about convergence for a JDFTx optimization step + True if the line_text is the start of a log message about + convergence for a JDFTx optimization step """ - is_line = f"{self.iter_type}: Converged" in line_text - return is_line + return f"{self.iter_type}: Converged" in line_text def read_converged_line(self, line_text: str) -> None: - """ - Reads the convergence message from a JDFTx optimization step + """Set class variables converged and converged_reason. + + Read the convergence message from a JDFTx optimization step Parameters ---------- line_text: str - A line of text from a JDFTx out file containing a message about convergence for a JDFTx optimization step + A line of text from a JDFTx out file containing a message about + convergence for a JDFTx optimization step """ self.converged = True self.converged_reason = line_text.split("(")[1].split(")")[0].strip() + def __getatr__(self, name: str) -> Any: + """Return attribute value. + + Return the value of an attribute. + + Parameters + ---------- + name: str + The name of the attribute + + Returns + ------- + value + The value of the attribute + """ + if not hasattr(self, name): + if not hasattr(self.slices[-1], name): + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + return getattr(self.slices[-1], name) + return getattr(self, name) + + def __getitem__(self, key: int | str) -> JEiter | Any: + """Return item. + + Return the value of an item. + + Parameters + ---------- + key: int | str + The key of the item + + Returns + ------- + val + The value of the item + """ + val = None + if type(key) is int: + val = self.getitem_int(key) + if type(key) is str: + val = self.getitem_str(key) + return val + + def getitem_int(self, key: int) -> JEiter: + """Return JEiter object. + + Return the JEiter object at the key index. + + Parameters + ---------- + key: int + The index of the JEiter object + + Returns + ------- + jeiter: JEiter + The JEiter object at the key index + """ + return self.slices[key] + + def getitem_str(self, key: str) -> Any: + """Return attribute value. + + Return the value of an attribute. + + Parameters + ---------- + key: str + The name of the attribute + + Returns + ------- + value + The value of the attribute + """ + return getattr(self, key) + + def __len__(self) -> int: + """Return length of JEiters object. + + Returns the number of SCF steps in the JEiters object. + + Returns + ------- + length: int + The number of SCF steps in the JEiters object + """ + return len(self.slices) diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_JDFTXOutfile.py index c8f21fb875..eaa1830031 100644 --- a/tests/jdftx/io/test_JDFTXOutfile.py +++ b/tests/jdftx/io/test_JDFTXOutfile.py @@ -5,7 +5,7 @@ from pymatgen.util.typing import PathLike from pytest import approx -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from atomate2.jdftx.io.jdftxoutfile import JDFTXOutfile ex_files_dir = Path(__file__).parents[0] / "example_files" @@ -168,7 +168,6 @@ def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): assert jout.Ecomponents["Eloc"] == approx(known["Eloc"]) assert jout.Ecomponents["EH"] == approx(known["EH"]) assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) - # assert len(jout.slices) == known["nSlices"] assert jout.t_s == approx(known["t_s"]) assert jout.jstrucs.iter_type == known["iter_type"] diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_JEiters.py index 863fdd2b9a..f206135707 100644 --- a/tests/jdftx/io/test_JEiters.py +++ b/tests/jdftx/io/test_JEiters.py @@ -1,9 +1,9 @@ import pytest -from jdftx.io.JEiters import JEiters from pymatgen.core.units import Ha_to_eV from pytest import approx -from atomate2.jdftx.io.JEiter import JEiter +from atomate2.jdftx.io.jeiter import JEiter +from atomate2.jdftx.io.jeiters import JEiters ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" ex_fillings_line1_known = { @@ -87,18 +87,18 @@ def test_JEiter( eitertype="ElecMinimize", ): ex_lines_collect = [exiter_line, exfill_line, exsubspace_line] - jei = JEiter._from_lines_collect(ex_lines_collect, eitertype, etype) + jei = JEiter.from_lines_collect(ex_lines_collect, eitertype, etype) assert exfill_known["mu"] == approx(jei.mu) - assert exfill_known["nElectrons"] == approx(jei.nElectrons) - assert exfill_known["abs_magneticMoment"] == approx(jei.abs_magneticMoment) - assert exfill_known["tot_magneticMoment"] == approx(jei.tot_magneticMoment) + assert exfill_known["nElectrons"] == approx(jei.nelectrons) + assert exfill_known["abs_magneticMoment"] == approx(jei.abs_magneticmoment) + assert exfill_known["tot_magneticMoment"] == approx(jei.tot_magneticmoment) assert exiter_known["iter"] == jei.iter assert exiter_known["E"] == approx(jei.E) - assert exiter_known["grad_K"] == approx(jei.grad_K) + assert exiter_known["grad_K"] == approx(jei.grad_k) assert exiter_known["alpha"] == approx(jei.alpha) assert exiter_known["linmin"] == approx(jei.linmin) assert exiter_known["t_s"] == approx(jei.t_s) - assert exsubspace_known["subspace"] == approx(jei.subspaceRotationAdjust) + assert exsubspace_known["subspace"] == approx(jei.subspacerotationadjust) @pytest.mark.parametrize( @@ -116,19 +116,19 @@ def test_JEiters( jeis = JEiters.from_text_slice(text_slice, iter_type=eitertype, etype=etype) for i in range(len(ex_lines)): assert ex_knowns[i]["fill"]["mu"] == approx(jeis[i].mu) - assert ex_knowns[i]["fill"]["nElectrons"] == approx(jeis[i].nElectrons) + assert ex_knowns[i]["fill"]["nElectrons"] == approx(jeis[i].nelectrons) assert ex_knowns[i]["fill"]["abs_magneticMoment"] == approx( - jeis[i].abs_magneticMoment + jeis[i].abs_magneticmoment ) assert ex_knowns[i]["fill"]["tot_magneticMoment"] == approx( - jeis[i].tot_magneticMoment + jeis[i].tot_magneticmoment ) assert ex_knowns[i]["iter"]["iter"] == jeis[i].iter assert ex_knowns[i]["iter"]["E"] == approx(jeis[i].E) - assert ex_knowns[i]["iter"]["grad_K"] == approx(jeis[i].grad_K) + assert ex_knowns[i]["iter"]["grad_K"] == approx(jeis[i].grad_k) assert ex_knowns[i]["iter"]["alpha"] == approx(jeis[i].alpha) assert ex_knowns[i]["iter"]["linmin"] == approx(jeis[i].linmin) assert ex_knowns[i]["iter"]["t_s"] == approx(jeis[i].t_s) assert ex_knowns[i]["subspace"]["subspace"] == approx( - jeis[i].subspaceRotationAdjust + jeis[i].subspacerotationadjust ) From d4cec6e316204b50fdabe5e83590a57ee36ca36d Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 15:59:59 -0600 Subject: [PATCH 139/203] Renaming to snake case (pytest files are modules apparently) --- tests/jdftx/io/{test_JDFTXInfile.py => test_jdftxinfile.py} | 0 .../io/{test_JDFTXInfile_tags.py => test_jdftxinfile_tags.py} | 0 tests/jdftx/io/{test_JDFTXOutfile.py => test_jdftxoutfile.py} | 0 .../io/{test_JDFTXOutfileSlice.py => test_jdftxoutfileslice.py} | 0 tests/jdftx/io/{test_JEiters.py => test_jeiters.py} | 0 tests/jdftx/io/{test_JOutStructure.py => test_joutstructure.py} | 0 tests/jdftx/io/{test_JOutStructures.py => test_joutstructures.py} | 0 7 files changed, 0 insertions(+), 0 deletions(-) rename tests/jdftx/io/{test_JDFTXInfile.py => test_jdftxinfile.py} (100%) rename tests/jdftx/io/{test_JDFTXInfile_tags.py => test_jdftxinfile_tags.py} (100%) rename tests/jdftx/io/{test_JDFTXOutfile.py => test_jdftxoutfile.py} (100%) rename tests/jdftx/io/{test_JDFTXOutfileSlice.py => test_jdftxoutfileslice.py} (100%) rename tests/jdftx/io/{test_JEiters.py => test_jeiters.py} (100%) rename tests/jdftx/io/{test_JOutStructure.py => test_joutstructure.py} (100%) rename tests/jdftx/io/{test_JOutStructures.py => test_joutstructures.py} (100%) diff --git a/tests/jdftx/io/test_JDFTXInfile.py b/tests/jdftx/io/test_jdftxinfile.py similarity index 100% rename from tests/jdftx/io/test_JDFTXInfile.py rename to tests/jdftx/io/test_jdftxinfile.py diff --git a/tests/jdftx/io/test_JDFTXInfile_tags.py b/tests/jdftx/io/test_jdftxinfile_tags.py similarity index 100% rename from tests/jdftx/io/test_JDFTXInfile_tags.py rename to tests/jdftx/io/test_jdftxinfile_tags.py diff --git a/tests/jdftx/io/test_JDFTXOutfile.py b/tests/jdftx/io/test_jdftxoutfile.py similarity index 100% rename from tests/jdftx/io/test_JDFTXOutfile.py rename to tests/jdftx/io/test_jdftxoutfile.py diff --git a/tests/jdftx/io/test_JDFTXOutfileSlice.py b/tests/jdftx/io/test_jdftxoutfileslice.py similarity index 100% rename from tests/jdftx/io/test_JDFTXOutfileSlice.py rename to tests/jdftx/io/test_jdftxoutfileslice.py diff --git a/tests/jdftx/io/test_JEiters.py b/tests/jdftx/io/test_jeiters.py similarity index 100% rename from tests/jdftx/io/test_JEiters.py rename to tests/jdftx/io/test_jeiters.py diff --git a/tests/jdftx/io/test_JOutStructure.py b/tests/jdftx/io/test_joutstructure.py similarity index 100% rename from tests/jdftx/io/test_JOutStructure.py rename to tests/jdftx/io/test_joutstructure.py diff --git a/tests/jdftx/io/test_JOutStructures.py b/tests/jdftx/io/test_joutstructures.py similarity index 100% rename from tests/jdftx/io/test_JOutStructures.py rename to tests/jdftx/io/test_joutstructures.py From ee17c41ae408211af9f813b718d3eff0403c2305 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 16:01:21 -0600 Subject: [PATCH 140/203] snake case test functions too --- tests/jdftx/io/test_jeiters.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tests/jdftx/io/test_jeiters.py b/tests/jdftx/io/test_jeiters.py index f206135707..7d22a35a0d 100644 --- a/tests/jdftx/io/test_jeiters.py +++ b/tests/jdftx/io/test_jeiters.py @@ -76,7 +76,7 @@ ) ], ) -def test_JEiter( +def test_jeiter( exfill_line: str, exfill_known: dict[str, float], exiter_line: str, @@ -104,7 +104,7 @@ def test_JEiter( @pytest.mark.parametrize( "ex_lines,ex_knowns", [([ex_lines1, ex_lines2], [ex_known1, ex_known2])] ) -def test_JEiters( +def test_jeiters( ex_lines: list[list[str]], ex_knowns: list[dict], etype: str = "F", From 726cfbc59257b93aec8604469c7a7fcfc0e22fbc Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 16:03:48 -0600 Subject: [PATCH 141/203] PEP8 --- tests/jdftx/io/test_jeiters.py | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/tests/jdftx/io/test_jeiters.py b/tests/jdftx/io/test_jeiters.py index 7d22a35a0d..4b97c42314 100644 --- a/tests/jdftx/io/test_jeiters.py +++ b/tests/jdftx/io/test_jeiters.py @@ -5,7 +5,8 @@ from atomate2.jdftx.io.jeiter import JEiter from atomate2.jdftx.io.jeiters import JEiters -ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" +ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 \ + nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" ex_fillings_line1_known = { "mu": 0.714406772 * Ha_to_eV, "nElectrons": 64.0, @@ -13,7 +14,8 @@ "tot_magneticMoment": -0.00141, } -ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" +ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 \ + nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" ex_fillings_line2_known = { "mu": 0.814406772 * Ha_to_eV, "nElectrons": 60.0, @@ -27,7 +29,9 @@ ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" ex_subspace_line2_known = {"subspace": 0.329} -ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68" +ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076\ + |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06\ + t[s]: 248.68" ex_iter_line1_known = { "iter": 6, "E": -246.531038317370076 * Ha_to_eV, @@ -37,7 +41,9 @@ "t_s": 248.68, } -ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076 |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06 t[s]: 48.68" +ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076\ + |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06\ + t[s]: 48.68" ex_iter_line2_known = { "iter": 7, "E": -240.531038317370076 * Ha_to_eV, @@ -64,7 +70,8 @@ @pytest.mark.parametrize( - "exfill_line,exfill_known,exiter_line,exiter_known,exsubspace_line,exsubspace_known", + "exfill_line,exfill_known,exiter_line,exiter_known,exsubspace_line,\ + exsubspace_known", [ ( ex_fillings_line1, From e224424bbe7bb94a4ce7e8a735a6b62af81c00cb Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 16:25:47 -0600 Subject: [PATCH 142/203] Moving global functions to a helper module --- src/atomate2/jdftx/io/joutstructure.py | 289 +++--------------- .../jdftx/io/joutstructure_helpers.py | 223 ++++++++++++++ src/atomate2/jdftx/io/joutstructures.py | 4 +- 3 files changed, 271 insertions(+), 245 deletions(-) create mode 100644 src/atomate2/jdftx/io/joutstructure_helpers.py diff --git a/src/atomate2/jdftx/io/joutstructure.py b/src/atomate2/jdftx/io/joutstructure.py index 0020872dde..5836040c8d 100644 --- a/src/atomate2/jdftx/io/joutstructure.py +++ b/src/atomate2/jdftx/io/joutstructure.py @@ -1,237 +1,14 @@ from dataclasses import dataclass +from jdftx.io.joutstructure_helpers import _get_colon_var_t1, correct_iter_type, is_charges_line, is_ecomp_start_line, is_forces_start_line, is_lattice_start_line, is_lowdin_start_line, is_moments_line, is_posns_start_line, is_strain_start_line, is_stress_start_line import numpy as np from pymatgen.core.structure import Lattice, Structure from pymatgen.core.units import Ha_to_eV, bohr_to_ang +from typing import Any +from atomate2.jdftx.io.jeiters import JEiters -from jdftx.io.jeiters import JEiters - -def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: - """ - Reads a float from an elec minimization line assuming value appears as - "... lkey value ...". - - Parameters - ---------- - linetext: str - A line of text from a JDFTx out file - lkey: str - A string that appears before the float value in linetext - """ - colon_var = None - if lkey in linetext: - colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) - return colon_var - - -def correct_iter_type(iter_type: str | None) -> str | None: - """ - Corrects the iter_type string to match the JDFTx convention. - - Parameters - ---------- - iter_type: - The type of optimization step - - Returns - ------- - iter_type: str | None - The corrected type of optimization step - """ - print(iter_type) - if iter_type is not None: - if "lattice" in iter_type.lower(): - iter_type = "LatticeMinimize" - elif "ionic" in iter_type.lower(): - iter_type = "IonicMinimize" - else: - iter_type = None - return iter_type - - -def is_strain_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Strain tensor in" in line_text - return is_line - - -def is_lattice_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Lattice vectors:" in line_text - return is_line - - -def is_forces_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Forces in" in line_text - return is_line - - -def is_stress_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Stress tensor in" in line_text - return is_line - - -def is_posns_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file containing the positions of atoms - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Ionic positions" in line_text - return is_line - - -def is_ecomp_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Energy components" in line_text - return is_line - - -def is_lowdin_start_line(line_text: str) -> bool: - """ - Returns True if the line_text is the start of a Lowdin population analysis - in a JDFTx out file. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a Lowdin population analysis in a - JDFTx out file - """ - is_line = "#--- Lowdin population analysis ---" in line_text - return is_line - - -def is_charges_line(line_text: str) -> bool: - """ - Returns True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population analysis. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population - """ - is_line = "oxidation-state" in line_text - return is_line - -def is_moments_line(line_text: str) -> bool: - """ - Returns True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population analysis. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population - """ - is_line = "magnetic-moments" in line_text - return is_line - - - -@dataclass -class JOutStructure(Structure): +class JOutStructure: """ A mutant of the pymatgen Structure class for flexiblity in holding JDFTx optimization data @@ -264,20 +41,21 @@ class JOutStructure(Structure): "lowdin", "opt", ] - - def __init__( - self, - lattice: np.ndarray, - species: list[str], - coords: list[np.ndarray], - site_properties: dict[str, list], - ): - super().__init__( - lattice=lattice, - species=species, - coords=coords, - site_properties=site_properties, - ) + structure: Structure = None + + # def __init__( + # self, + # lattice: np.ndarray, + # species: list[str], + # coords: list[np.ndarray], + # site_properties: dict[str, list], + # ): + # super().__init__( + # lattice=lattice, + # species=species, + # coords=coords, + # site_properties=site_properties, + # ) @classmethod def from_text_slice( @@ -286,7 +64,7 @@ def from_text_slice( eiter_type: str = "ElecMinimize", iter_type: str = "IonicMinimize", emin_flag: str = "---- Electronic minimization -------", - ): + ) -> JOutStructure: """ Create a JAtoms object from a slice of an out file's text corresponding to a single step of a native JDFTx optimization @@ -304,8 +82,9 @@ def from_text_slice( The flag that indicates the start of a log message for a JDFTx optimization step """ - instance = cls(lattice=np.eye(3), - species=[], coords=[], site_properties={}) + instance = cls() + # instance = cls(lattice=np.eye(3), + # species=[], coords=[], site_properties={}) if iter_type not in ["IonicMinimize", "LatticeMinimize"]: iter_type = correct_iter_type(iter_type) instance.eiter_type = eiter_type @@ -842,5 +621,27 @@ def _brkt_list_of_3x3_to_nparray( for i in range(3): out[i, :] += self._brkt_list_of_3_to_nparray(lines[i + i_start]) return out + + + def __getatr__(self, name: str) -> Any: + """Return attribute value. + + Return the value of an attribute. + + Parameters + ---------- + name: str + The name of the attribute + + Returns + ------- + value + The value of the attribute + """ + if not hasattr(self, name): + if not hasattr(self.structure, name): + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + return getattr(self.structure, name) + return getattr(self, name) diff --git a/src/atomate2/jdftx/io/joutstructure_helpers.py b/src/atomate2/jdftx/io/joutstructure_helpers.py new file mode 100644 index 0000000000..945da038e5 --- /dev/null +++ b/src/atomate2/jdftx/io/joutstructure_helpers.py @@ -0,0 +1,223 @@ +def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: + """ Return float val from '...lkey: val...' in linetext. + + Read a float from an elec minimization line assuming value appears as + "... lkey value ...". + + Parameters + ---------- + linetext: str + A line of text from a JDFTx out file + lkey: str + A string that appears before the float value in linetext + """ + colon_var = None + if lkey in linetext: + colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) + return colon_var + + +def correct_iter_type(iter_type: str | None) -> str | None: + """ Return recognizable iter_type string. + + Correct the iter_type string to match the JDFTx convention. + + Parameters + ---------- + iter_type: + The type of optimization step + + Returns + ------- + iter_type: str | None + The corrected type of optimization step + """ + if iter_type is not None: + if "lattice" in iter_type.lower(): + iter_type = "LatticeMinimize" + elif "ionic" in iter_type.lower(): + iter_type = "IonicMinimize" + else: + iter_type = None + return iter_type + + +def is_strain_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of strain log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx + optimization step + """ + return "# Strain tensor in" in line_text + + +def is_lattice_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of lattice log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx + optimization step + """ + return "# Lattice vectors:" in line_text + + +def is_forces_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of forces log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx + optimization step + """ + is_line = "# Forces in" in line_text + return is_line + + +def is_stress_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of stress log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx + optimization step + """ + return "# Stress tensor in" in line_text + + +def is_posns_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of posns log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file containing the positions of atoms + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx + optimization step + """ + return "# Ionic positions" in line_text + + +def is_ecomp_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of ecomp log message. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a log message for a JDFTx + optimization step + """ + return "# Energy components" in line_text + + +def is_lowdin_start_line(line_text: str) -> bool: + """ Return True if the line_text is the start of Lowdin log message. + + Return True if the line_text is the start of a Lowdin population analysis + in a JDFTx out file. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is the start of a Lowdin population analysis in a + JDFTx out file + """ + return "#--- Lowdin population analysis ---" in line_text + + +def is_charges_line(line_text: str) -> bool: + """ Return True if the line_text is start of charges log message. + + Return True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population analysis. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population + """ + return "oxidation-state" in line_text + + +def is_moments_line(line_text: str) -> bool: + """ Return True if the line_text is start of moments log message. + + Return True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population analysis. + + Parameters + ---------- + line_text: str + A line of text from a JDFTx out file + + Returns + ------- + is_line: bool + True if the line_text is a line of text from a JDFTx out file + corresponding to a Lowdin population + """ + return "magnetic-moments" in line_text \ No newline at end of file diff --git a/src/atomate2/jdftx/io/joutstructures.py b/src/atomate2/jdftx/io/joutstructures.py index b5cf9a9cff..857954509c 100644 --- a/src/atomate2/jdftx/io/joutstructures.py +++ b/src/atomate2/jdftx/io/joutstructures.py @@ -1,7 +1,9 @@ from dataclasses import dataclass from typing import Any -from atomate2.jdftx.io.joutstructure import JOutStructure, correct_iter_type, is_lowdin_start_line +from jdftx.io.joutstructure_helpers import correct_iter_type, is_lowdin_start_line + +from atomate2.jdftx.io.joutstructure import JOutStructure def get_start_idx(out_slice: list[str], out_slice_start_flag: str = "-------- Electronic minimization -----------") -> int: From 883473c924ecd8a4dc97606319bd2e31049bb788 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 17:50:27 -0600 Subject: [PATCH 143/203] sacrificial commit to pre-commit gods - not much restructuring here actually --- src/atomate2/jdftx/io/joutstructure.py | 383 ++++++++++++------------- tests/jdftx/io/test_joutstructure.py | 46 ++- 2 files changed, 208 insertions(+), 221 deletions(-) diff --git a/src/atomate2/jdftx/io/joutstructure.py b/src/atomate2/jdftx/io/joutstructure.py index 5836040c8d..d3c471ef53 100644 --- a/src/atomate2/jdftx/io/joutstructure.py +++ b/src/atomate2/jdftx/io/joutstructure.py @@ -1,36 +1,58 @@ -from dataclasses import dataclass +"""Class object for storing a single JDFTx optimization step. + +A mutant of the pymatgen Structure class for flexibility in holding JDFTx +""" + +from __future__ import annotations + +from typing import ClassVar, TypeVar -from jdftx.io.joutstructure_helpers import _get_colon_var_t1, correct_iter_type, is_charges_line, is_ecomp_start_line, is_forces_start_line, is_lattice_start_line, is_lowdin_start_line, is_moments_line, is_posns_start_line, is_strain_start_line, is_stress_start_line import numpy as np from pymatgen.core.structure import Lattice, Structure from pymatgen.core.units import Ha_to_eV, bohr_to_ang -from typing import Any -from atomate2.jdftx.io.jeiters import JEiters - -class JOutStructure: - """ - A mutant of the pymatgen Structure class for flexiblity in holding JDFTx - optimization data +from atomate2.jdftx.io.jeiters import JEiters +from atomate2.jdftx.io.joutstructure_helpers import ( + _get_colon_var_t1, + correct_iter_type, + is_charges_line, + is_ecomp_start_line, + is_forces_start_line, + is_lattice_start_line, + is_lowdin_start_line, + is_moments_line, + is_posns_start_line, + is_strain_start_line, + is_stress_start_line, +) + +T = TypeVar("T", bound="JOutStructure") + + +class JOutStructure(Structure): + """Class object for storing a single JDFTx optimization step. + + A mutant of the pymatgen Structure class for flexibility in holding JDFTx + optimization data. """ iter_type: str = None etype: str = None eiter_type: str = None emin_flag: str = None - Ecomponents: dict = None - elecMinData: JEiters = None + ecomponents: dict = None + elecmindata: JEiters = None stress: np.ndarray = None strain: np.ndarray = None iter: int = None E: float = None - grad_K: float = None + grad_k: float = None alpha: float = None linmin: float = None t_s: float = None geom_converged: bool = False geom_converged_reason: str = None - line_types = [ + line_types: ClassVar[list[str]] = [ "emin", "lattice", "strain", @@ -41,21 +63,20 @@ class JOutStructure: "lowdin", "opt", ] - structure: Structure = None - - # def __init__( - # self, - # lattice: np.ndarray, - # species: list[str], - # coords: list[np.ndarray], - # site_properties: dict[str, list], - # ): - # super().__init__( - # lattice=lattice, - # species=species, - # coords=coords, - # site_properties=site_properties, - # ) + + def __init__( + self, + lattice: np.ndarray, + species: list[str], + coords: list[np.ndarray], + site_properties: dict[str, list], + ) -> None: + super().__init__( + lattice=lattice, + species=species, + coords=coords, + site_properties=site_properties, + ) @classmethod def from_text_slice( @@ -65,33 +86,32 @@ def from_text_slice( iter_type: str = "IonicMinimize", emin_flag: str = "---- Electronic minimization -------", ) -> JOutStructure: - """ + """Return JOutStructure object. + Create a JAtoms object from a slice of an out file's text corresponding - to a single step of a native JDFTx optimization + to a single step of a native JDFTx optimization. Parameters ---------- text_slice: list[str] - A slice of text from a JDFTx out file corresponding to a single + A slice of text from a JDFTx out file corresponding to a single optimization step / SCF cycle eiter_type: str The type of electronic minimization step iter_type: str The type of optimization step emin_flag: str - The flag that indicates the start of a log message for a JDFTx + The flag that indicates the start of a log message for a JDFTx optimization step """ - instance = cls() - # instance = cls(lattice=np.eye(3), - # species=[], coords=[], site_properties={}) + instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) if iter_type not in ["IonicMinimize", "LatticeMinimize"]: iter_type = correct_iter_type(iter_type) instance.eiter_type = eiter_type instance.iter_type = iter_type instance.emin_flag = emin_flag line_collections = instance.init_line_collections() - for i, line in enumerate(text_slice): + for line in text_slice: read_line = False for line_type in line_collections: sdict = line_collections[line_type] @@ -106,16 +126,17 @@ def from_text_slice( break if not read_line: for line_type in line_collections: - if not line_collections[line_type]["collected"]: - if instance.is_generic_start_line(line, line_type): - line_collections[line_type]["collecting"] = True - line_collections[line_type]["lines"].append(line) - break - - # Ecomponents needs to be parsed before emin to set etype + if ( + not line_collections[line_type]["collected"] + ) and instance.is_generic_start_line(line, line_type): + line_collections[line_type]["collecting"] = True + line_collections[line_type]["lines"].append(line) + break + + # ecomponents needs to be parsed before emin to set etype instance.parse_ecomp_lines(line_collections["ecomp"]["lines"]) instance.parse_emin_lines(line_collections["emin"]["lines"]) - # Lattice must be parsed before posns/forces incase of direct + # Lattice must be parsed before posns/forces in case of direct # coordinates instance.parse_lattice_lines(line_collections["lattice"]["lines"]) instance.parse_posns_lines(line_collections["posns"]["lines"]) @@ -130,18 +151,16 @@ def from_text_slice( return instance - - def init_line_collections(self) -> dict: - # TODO: Move line_collections to be used as a class variable - """ - Initializes a dictionary of line collections for each type of line in a - JDFTx out file + """Initialize line collection dict. + + Initialize a dictionary of line collections for each type of line in a + JDFTx out file. Returns ------- line_collections: dict - A dictionary of line collections for each type of line in a JDFTx + A dictionary of line collections for each type of line in a JDFTx out file """ line_collections = {} @@ -152,12 +171,12 @@ def init_line_collections(self) -> dict: "collected": False, } return line_collections - def is_emin_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx - optimization step + """Return True if emin start line. + + Return True if the line_text is the start of a log message for a JDFTx + optimization step. Parameters ---------- @@ -170,13 +189,12 @@ def is_emin_start_line(self, line_text: str) -> bool: True if the line_text is the start of a log message for a JDFTx optimization step """ - is_line = self.emin_flag in line_text - return is_line - + return self.emin_flag in line_text def is_opt_start_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the start of a log message for a JDFTx + """Return True if opt start line. + + Return True if the line_text is the start of a log message for a JDFTx optimization step Parameters @@ -187,28 +205,28 @@ def is_opt_start_line(self, line_text: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a log message for a JDFTx + True if the line_text is the start of a log message for a JDFTx optimization step """ - is_line = f"{self.iter_type}:" in line_text and "Iter:" in line_text - return is_line - + is_line = f"{self.iter_type}:" in line_text + return is_line and "Iter:" in line_text def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: - """ - Returns the type of energy from the electronic minimization data of a - JDFTx out file + """Return energy type string. + + Return the type of energy from the electronic minimization data of a + JDFTx out file. Parameters ---------- emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the + A list of lines of text from a JDFTx out file containing the electronic minimization data Returns ------- etype: str - The type of energy from the electronic minimization data of a JDFTx + The type of energy from the electronic minimization data of a JDFTx out file """ etype = None @@ -222,14 +240,15 @@ def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: return etype def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: - """ - Sets the type of energy from the electronic minimization data of a - JDFTx out file + """Set etype class variable. + + Set the type of energy from the electronic minimization data of a + JDFTx out file. Parameters ---------- emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the + A list of lines of text from a JDFTx out file containing the electronic minimization data """ self.etype = self.get_etype_from_emin_lines(emin_lines) @@ -240,85 +259,82 @@ def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: ) def parse_emin_lines(self, emin_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the electronic minimization - data of a JDFTx out file + """Parse electronic minimization lines. + + Parse the lines of text corresponding to the electronic minimization + data of a JDFTx out file. Parameters ---------- emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the + A list of lines of text from a JDFTx out file containing the electronic minimization data """ if len(emin_lines): if self.etype is None: self.set_etype_from_emin_lines(emin_lines) - self.elecMinData = JEiters.from_text_slice( + self.elecmindata = JEiters.from_text_slice( emin_lines, iter_type=self.eiter_type, etype=self.etype ) - def parse_lattice_lines(self, lattice_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the lattice vectors of a - JDFTx out file + """Parse lattice lines. + + Parse the lines of text corresponding to the lattice vectors of a + JDFTx out file. Parameters ---------- lattice_lines: list[str] - A list of lines of text from a JDFTx out file containing the + A list of lines of text from a JDFTx out file containing the lattice vectors """ - R = None + r = None if len(lattice_lines): - R = self._brkt_list_of_3x3_to_nparray(lattice_lines, - i_start=2) - R = R.T * bohr_to_ang - self.lattice = Lattice(R) - - + r = self._brkt_list_of_3x3_to_nparray(lattice_lines, i_start=2) + r = r.T * bohr_to_ang + self.lattice = Lattice(r) def parse_strain_lines(self, strain_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the strain tensor of a - JDFTx out file + """Parse strain lines. + + Parse the lines of text corresponding to the strain tensor of a + JDFTx out file. Parameters ---------- strain_lines: list[str] - A list of lines of text from a JDFTx out file containing the + A list of lines of text from a JDFTx out file containing the strain tensor """ - ST = None + st = None if len(strain_lines): - ST = self._brkt_list_of_3x3_to_nparray(strain_lines, - i_start=1) - ST = ST.T * 1 # Conversion factor? - self.strain = ST - + st = self._brkt_list_of_3x3_to_nparray(strain_lines, i_start=1) + st = st.T * 1 # Conversion factor? + self.strain = st def parse_stress_lines(self, stress_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the stress tensor of a - JDFTx out file + """Parse stress lines. + + Parse the lines of text corresponding to the stress tensor of a + JDFTx out file. Parameters ---------- stress_lines: list[str] - A list of lines of text from a JDFTx out file containing the + A list of lines of text from a JDFTx out file containing the stress tensor """ - ST = None + st = None if len(stress_lines): - ST = self._brkt_list_of_3x3_to_nparray(stress_lines, - i_start=1) - ST = ST.T * 1 # Conversion factor? - self.stress = ST - + st = self._brkt_list_of_3x3_to_nparray(stress_lines, i_start=1) + st = st.T * 1 # Conversion factor? + self.stress = st def parse_posns_lines(self, posns_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the positions of a + """Parse positions lines. + + Parse the lines of text corresponding to the positions of a JDFTx out file Parameters @@ -326,12 +342,12 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: posns_lines: list[str] A list of lines of text from a JDFTx out file """ - nAtoms = len(posns_lines) - 1 + natoms = len(posns_lines) - 1 coords_type = posns_lines[0].split("positions in")[1] coords_type = coords_type.strip().split()[0].strip() posns = [] names = [] - for i in range(nAtoms): + for i in range(natoms): line = posns_lines[i + 1] name = line.split()[1].strip() posn = np.array([float(x.strip()) for x in line.split()[2:5]]) @@ -342,27 +358,25 @@ def parse_posns_lines(self, posns_lines: list[str]) -> None: posns = np.dot(posns, self.lattice.matrix) else: posns *= bohr_to_ang - for i in range(nAtoms): - self.append(species=names[i], coords=posns[i], - coords_are_cartesian=True) - - + for i in range(natoms): + self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) def parse_forces_lines(self, forces_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the forces of a - JDFTx out file + """Parse forces lines. + + Parse the lines of text corresponding to the forces of a + JDFTx out file. Parameters ---------- forces_lines: list[str] A list of lines of text from a JDFTx out file containing the forces """ - nAtoms = len(forces_lines) - 1 + natoms = len(forces_lines) - 1 coords_type = forces_lines[0].split("Forces in")[1] coords_type = coords_type.strip().split()[0].strip() forces = [] - for i in range(nAtoms): + for i in range(natoms): line = forces_lines[i + 1] force = np.array([float(x.strip()) for x in line.split()[2:5]]) forces.append(force) @@ -378,10 +392,10 @@ def parse_forces_lines(self, forces_lines: list[str]) -> None: forces *= Ha_to_eV self.forces = forces - def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the energy components of a + """Parse energy component lines. + + Parse the lines of text corresponding to the energy components of a JDFTx out file Parameters @@ -389,22 +403,20 @@ def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: ecomp_lines: list[str] A list of lines of text from a JDFTx out file """ - self.Ecomponents = {} + self.ecomponents = {} for line in ecomp_lines: if " = " in line: lsplit = line.split(" = ") key = lsplit[0].strip() val = float(lsplit[1].strip()) - self.Ecomponents[key] = val * Ha_to_eV - if self.etype is None: - if key in ["F", "G"]: - self.etype = key - - + self.ecomponents[key] = val * Ha_to_eV + if (self.etype is None) and (key in ["F", "G"]): + self.etype = key def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to a Lowdin population analysis + """Parse Lowdin lines. + + Parse the lines of text corresponding to a Lowdin population analysis in a JDFTx out file Parameters @@ -412,8 +424,8 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: lowdin_lines: list[str] A list of lines of text from a JDFTx out file """ - charges_dict = {} - moments_dict = {} + charges_dict: dict[str, list[float]] = {} + moments_dict: dict[str, list[float]] = {} for line in lowdin_lines: if is_charges_line(line): charges_dict = self.parse_lowdin_line(line, charges_dict) @@ -425,7 +437,7 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: if len(charges_dict): charges = np.zeros(len(names)) for el in charges_dict: - idcs = [i for i in range(len(names)) if names[i] == el] + idcs = [int(i) for i in range(len(names)) if names[i] == el] for i, idx in enumerate(idcs): charges[idx] += charges_dict[el][i] if len(moments_dict): @@ -437,22 +449,19 @@ def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: self.charges = charges self.magnetic_moments = moments - - - - def parse_lowdin_line( - self, lowdin_line: str, lowdin_dict: dict[str, float] - ) -> dict[str, float]: - """ - Parses a line of text from a JDFTx out file corresponding to a + self, lowdin_line: str, lowdin_dict: dict[str, list[float]] + ) -> dict[str, list[float]]: + """Parse Lowdin line. + + Parse a line of text from a JDFTx out file corresponding to a Lowdin population analysis Parameters ---------- lowdin_line: str A line of text from a JDFTx out file - lowdin_dict: dict[str, float] + lowdin_dict: dict[str, list[float]] A dictionary of Lowdin population analysis data Returns @@ -466,11 +475,10 @@ def parse_lowdin_line( lowdin_dict[name] = vals return lowdin_dict - - def is_opt_conv_line(self, line_text: str) -> bool: - """ - Returns True if the line_text is the end of a JDFTx optimization step + """Return True if line_text is geom opt convergence line. + + Return True if the line_text is the end of a JDFTx optimization step Parameters ---------- @@ -482,11 +490,12 @@ def is_opt_conv_line(self, line_text: str) -> bool: is_line: bool True if the line_text is the end of a JDFTx optimization step """ - is_line = f"{self.iter_type}: Converged" in line_text + return f"{self.iter_type}: Converged" in line_text def parse_opt_lines(self, opt_lines: list[str]) -> None: - """ - Parses the lines of text corresponding to the optimization step of a + """Parse optimization lines. + + Parse the lines of text corresponding to the optimization step of a JDFTx out file Parameters @@ -497,12 +506,12 @@ def parse_opt_lines(self, opt_lines: list[str]) -> None: if len(opt_lines): for line in opt_lines: if self.is_opt_start_line(line): - iter = int(_get_colon_var_t1(line, "Iter:")) - self.iter = iter - E = _get_colon_var_t1(line, f"{self.etype}:") - self.E = E * Ha_to_eV - grad_K = _get_colon_var_t1(line, "|grad|_K: ") - self.grad_K = grad_K + n_iter = int(_get_colon_var_t1(line, "Iter:")) + self.iter = n_iter + en = _get_colon_var_t1(line, f"{self.etype}:") + self.E = en * Ha_to_eV + grad_k = _get_colon_var_t1(line, "|grad|_K: ") + self.grad_k = grad_k alpha = _get_colon_var_t1(line, "alpha: ") self.alpha = alpha linmin = _get_colon_var_t1(line, "linmin: ") @@ -519,9 +528,10 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: # I am choosing to map line_type to a function this way because # I've had horrible experiences with storing functions in dictionaries # in the past - """ - Returns True if the line_text is the start of a section of the - JDFTx out file corresponding to the line_type + """Return True if the line_text is start of line_type log message. + + Return True if the line_text is the start of a section of the + JDFTx out file corresponding to the line_type. Parameters ---------- @@ -533,7 +543,7 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: Returns ------- is_line: bool - True if the line_text is the start of a section of the + True if the line_text is the start of a section of the JDFTx out file """ if line_type == "lowdin": @@ -559,9 +569,10 @@ def is_generic_start_line(self, line_text: str, line_type: str) -> bool: def collect_generic_line( self, line_text: str, generic_lines: list[str] ) -> tuple[list[str], bool, bool]: - """ - Collects a line of text into a list of lines if the line is not empty, - and otherwise updates the collecting and collected flags + """Collect generic log line. + + Collect a line of text into a list of lines if the line is not empty, + and otherwise updates the collecting and collected flags. Parameters ---------- @@ -589,8 +600,9 @@ def collect_generic_line( return generic_lines, collecting, collected def _brkt_list_of_3_to_nparray(self, line: str) -> np.ndarray: - """ - Converts a string of the form "[ x y z ]" to a 3x1 numpy array + """Return 3x1 numpy array. + + Convert a string of the form "[ x y z ]" to a 3x1 numpy array Parameters ---------- @@ -600,10 +612,11 @@ def _brkt_list_of_3_to_nparray(self, line: str) -> np.ndarray: return np.array([float(x) for x in line.split()[1:-1]]) def _brkt_list_of_3x3_to_nparray( - self, lines: list[str], i_start=0 + self, lines: list[str], i_start: int = 0 ) -> np.ndarray: - """ - Converts a list of strings of the form "[ x y z ]" to a 3x3 numpy array + """Return 3x3 numpy array. + + Convert a list of strings of the form "[ x y z ]" to a 3x3 numpy array Parameters ---------- @@ -621,27 +634,3 @@ def _brkt_list_of_3x3_to_nparray( for i in range(3): out[i, :] += self._brkt_list_of_3_to_nparray(lines[i + i_start]) return out - - - def __getatr__(self, name: str) -> Any: - """Return attribute value. - - Return the value of an attribute. - - Parameters - ---------- - name: str - The name of the attribute - - Returns - ------- - value - The value of the attribute - """ - if not hasattr(self, name): - if not hasattr(self.structure, name): - raise AttributeError(f"{self.__class__.__name__} not found: {name}") - return getattr(self.structure, name) - return getattr(self, name) - - diff --git a/tests/jdftx/io/test_joutstructure.py b/tests/jdftx/io/test_joutstructure.py index 226da7a49c..b03378bdc9 100644 --- a/tests/jdftx/io/test_joutstructure.py +++ b/tests/jdftx/io/test_joutstructure.py @@ -5,14 +5,13 @@ from pymatgen.core.units import Ha_to_eV, bohr_to_ang from pytest import approx -from atomate2.jdftx.io.JOutStructure import JOutStructure +from atomate2.jdftx.io.joutstructure import JOutStructure ex_files_dir = Path(__file__).parents[0] / "example_files" ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" ex_slice1 = [] with open(ex_slice_fname1) as f: - for line in f: - ex_slice1.append(line) + ex_slice1 = list.copy(list(f)) ex_slice1_known = { "iter": 0, "etype": "F", @@ -55,8 +54,7 @@ ex_slice_fname2 = ex_files_dir / "ex_text_slice_forJAtoms_latmin2" ex_slice2 = [] with open(ex_slice_fname2) as f: - for line in f: - ex_slice2.append(line) + ex_slice2 = list.copy(list(f)) ex_slice2_known = { "iter": 9, "etype": "F", @@ -101,31 +99,31 @@ @pytest.mark.parametrize( "eslice,eknowns", [(ex_slice1, ex_slice1_known), (ex_slice2, ex_slice2_known)] ) -def test_JStructure(eslice: list[str], eknowns: dict): +def test_jstructure(eslice: list[str], eknowns: dict): jst = JOutStructure.from_text_slice(eslice, iter_type="lattice") assert jst.iter == eknowns["iter"] assert jst.etype == eknowns["etype"] assert approx(eknowns["E"]) == jst.E - assert jst.Ecomponents["Eewald"] == approx(eknowns["Eewald"]) - assert jst.Ecomponents["EH"] == approx(eknowns["EH"]) - assert jst.Ecomponents["Eloc"] == approx(eknowns["Eloc"]) - assert jst.Ecomponents["Enl"] == approx(eknowns["Enl"]) - assert jst.Ecomponents["EvdW"] == approx(eknowns["EvdW"]) - assert jst.Ecomponents["Exc"] == approx(eknowns["Exc"]) - assert jst.Ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) - assert jst.Ecomponents["KE"] == approx(eknowns["KE"]) - assert jst.Ecomponents["Etot"] == approx(eknowns["Etot"]) - assert jst.Ecomponents["TS"] == approx(eknowns["TS"]) - assert jst.Ecomponents["F"] == approx(eknowns["F"]) - assert jst.elecMinData[0].mu == approx(eknowns["mu0"]) - assert jst.elecMinData[-1].mu == approx(eknowns["mu-1"]) - assert approx(eknowns["E0"]) == jst.elecMinData[0].E - assert approx(eknowns["E-1"]) == jst.elecMinData[-1].E - assert len(jst.elecMinData) == eknowns["nEminSteps"] + assert jst.ecomponents["Eewald"] == approx(eknowns["Eewald"]) + assert jst.ecomponents["EH"] == approx(eknowns["EH"]) + assert jst.ecomponents["Eloc"] == approx(eknowns["Eloc"]) + assert jst.ecomponents["Enl"] == approx(eknowns["Enl"]) + assert jst.ecomponents["EvdW"] == approx(eknowns["EvdW"]) + assert jst.ecomponents["Exc"] == approx(eknowns["Exc"]) + assert jst.ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) + assert jst.ecomponents["KE"] == approx(eknowns["KE"]) + assert jst.ecomponents["Etot"] == approx(eknowns["Etot"]) + assert jst.ecomponents["TS"] == approx(eknowns["TS"]) + assert jst.ecomponents["F"] == approx(eknowns["F"]) + assert jst.elecmindata[0].mu == approx(eknowns["mu0"]) + assert jst.elecmindata[-1].mu == approx(eknowns["mu-1"]) + assert approx(eknowns["E0"]) == jst.elecmindata[0].E + assert approx(eknowns["E-1"]) == jst.elecmindata[-1].E + assert len(jst.elecmindata) == eknowns["nEminSteps"] assert len(jst.forces) == eknowns["nAtoms"] assert len(jst.cart_coords) == eknowns["nAtoms"] - assert jst.elecMinData.converged_reason == eknowns["EconvReason"] - assert jst.elecMinData.converged == eknowns["conv"] + assert jst.elecmindata.converged_reason == eknowns["EconvReason"] + assert jst.elecmindata.converged == eknowns["conv"] assert jst.lattice.matrix[0, 0] == approx(eknowns["cell_00"]) assert jst.strain[0, 0] == approx(eknowns["strain_00"]) assert jst.stress[0, 0] == approx(eknowns["stress_00"]) From 831498f7f6614c19cc658e8dea8947e073655bd2 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 18:53:01 -0600 Subject: [PATCH 144/203] minimal pre-commit sacrifices --- src/atomate2/jdftx/io/joutstructures.py | 395 +++++++++++------------- tests/jdftx/io/test_joutstructures.py | 53 +--- 2 files changed, 195 insertions(+), 253 deletions(-) diff --git a/src/atomate2/jdftx/io/joutstructures.py b/src/atomate2/jdftx/io/joutstructures.py index 857954509c..273260c6f0 100644 --- a/src/atomate2/jdftx/io/joutstructures.py +++ b/src/atomate2/jdftx/io/joutstructures.py @@ -1,14 +1,30 @@ -from dataclasses import dataclass -from typing import Any +"""Module for JOutStructures class. + +This module contains the JOutStructures class for storing a series of +JOutStructure. +""" -from jdftx.io.joutstructure_helpers import correct_iter_type, is_lowdin_start_line +from __future__ import annotations + +from dataclasses import dataclass, field +from typing import Any from atomate2.jdftx.io.joutstructure import JOutStructure +from atomate2.jdftx.io.joutstructure_helpers import ( + correct_iter_type, + is_lowdin_start_line, +) +elec_min_start_flag: str = "-------- Electronic minimization -----------" -def get_start_idx(out_slice: list[str], out_slice_start_flag: str = "-------- Electronic minimization -----------") -> int: - """ - Returns the index of the first line of the first structure in the out_slice + +def get_start_idx( + out_slice: list[str], + out_slice_start_flag: str = elec_min_start_flag, +) -> int: + """Return index of first line of first structure. + + Return the index of the first line of the first structure in the out_slice. Parameters ---------- @@ -26,10 +42,14 @@ def get_start_idx(out_slice: list[str], out_slice_start_flag: str = "-------- El return i -def get_step_bounds(out_slice: list[str], out_slice_start_flag: str = "-------- Electronic minimization -----------") -> list[list[int, int]]: - """ - Returns a list of lists of integers where each sublist contains the start and end - of an individual optimization step (or SCF cycle if no optimization) +def get_step_bounds( + out_slice: list[str], + out_slice_start_flag: str = elec_min_start_flag, +) -> list[list[int]]: + """Return list of boundary indices for each structure in out_slice. + + Return a list of lists of integers where each sublist contains the start and end + of an individual optimization step (or SCF cycle if no optimization). Parameters ---------- @@ -49,9 +69,8 @@ def get_step_bounds(out_slice: list[str], out_slice_start_flag: str = "-------- if not end_started: if out_slice_start_flag in line: bounds = [i] - elif bounds is not None: - if is_lowdin_start_line(line): - end_started = True + elif (bounds is not None) and (is_lowdin_start_line(line)): + end_started = True elif not len(line.strip()): bounds.append(i) bounds_list.append(bounds) @@ -60,13 +79,11 @@ def get_step_bounds(out_slice: list[str], out_slice_start_flag: str = "-------- return bounds_list - - - @dataclass -class JOutStructures(list[JOutStructure]): - """ - A class for storing a series of JStructure objects +class JOutStructures: + """Class for storing a series of JStructure objects. + + A class for storing a series of JStructure objects. """ out_slice_start_flag = "-------- Electronic minimization -----------" @@ -76,25 +93,28 @@ class JOutStructures(list[JOutStructure]): elec_converged: bool = False elec_converged_reason: str = None _t_s: float = None - + slices: list[JOutStructure] = field(default_factory=list) @classmethod - def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): - """ - Create a JStructures object from a slice of an out file's text corresponding - to a single JDFTx call + def from_out_slice( + cls, out_slice: list[str], iter_type: str = "IonicMinimize" + ) -> JOutStructures: + """Return JStructures object. + + Create a JStructures object from a slice of an out file's text + corresponding to a single JDFTx call. Parameters ---------- out_slice: list[str] A slice of a JDFTx out file (individual call of JDFTx) """ - instance = cls([]) - if not iter_type in ["IonicMinimize", "LatticeMinimize"]: + instance = cls() + if iter_type not in ["IonicMinimize", "LatticeMinimize"]: iter_type = correct_iter_type(iter_type) instance.iter_type = iter_type start_idx = get_start_idx(out_slice) - instance.set_JOutStructure_list(out_slice[start_idx:]) + instance.set_joutstructure_list(out_slice[start_idx:]) if instance.iter_type is None and len(instance) > 1: raise Warning( "iter type interpreted as single-point calculation, but \ @@ -104,8 +124,9 @@ def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): @property def t_s(self) -> float: - """ - Returns the total time in seconds for the calculation + """Return time of calculation. + + Return the total time in seconds for the calculation. Returns ------- @@ -116,15 +137,16 @@ def t_s(self) -> float: return self._t_s if len(self): if self.iter_type in ["single point", None]: - self._t_s = self[-1].elecMinData[-1].t_s + self._t_s = self[-1].elecmindata[-1].t_s else: self._t_s = self[-1].t_s return self._t_s - - def get_JOutStructure_list(self, out_slice: list[str]) -> list[JOutStructure]: - """ - Set relevant variables for the JStructures object by parsing the out_slice + def get_joutstructure_list(self, out_slice: list[str]) -> list[JOutStructure]: + """Return list of JOutStructure objects. + + Set relevant variables for the JStructures object by parsing the + out_slice. Parameters ---------- @@ -132,199 +154,140 @@ def get_JOutStructure_list(self, out_slice: list[str]) -> list[JOutStructure]: A slice of a JDFTx out file (individual call of JDFTx) """ out_bounds = get_step_bounds(out_slice) - out_list = [] - print(self.iter_type) - for bounds in out_bounds: - out_list.append( - JOutStructure.from_text_slice( - out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type - ) + # out_list = [ + # JOutStructure.from_text_slice( + # out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type + # ) + # for bounds in out_bounds + # ] + # for bounds in out_bounds: + # out_list.append( + # JOutStructure.from_text_slice( + # out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type + # ) + # ) + return [ + JOutStructure.from_text_slice( + out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type ) - return out_list - - - def set_JOutStructure_list(self, out_slice: list[str]) -> None: - out_list = self.get_JOutStructure_list(out_slice) - for jos in out_list: - self.append(jos) - - - def __getattr__(self, name): - try: - return super().__getattr__(name) - except AttributeError: - if self: - return getattr(self[-1], name) - raise AttributeError(f"'JStructures' object has no attribute '{name}'") + for bounds in out_bounds + ] + def set_joutstructure_list(self, out_slice: list[str]) -> None: + """Set list of JOutStructure objects to slices. - + Set the list of JOutStructure objects to the slices attribute. - - + Parameters + ---------- + out_slice: list[str] + A slice of a JDFTx out file (individual call of JDFTx) + """ + out_list = self.get_joutstructure_list(out_slice) + for jos in out_list: + self.slices.append(jos) def check_convergence(self) -> None: + """Set convergence flags. + + Check if the geometry and electronic density of last structure in the + list has converged. """ - Check if the geometry and electronic density of last structure in the list has converged - """ - jst = self[-1] - if jst.elecMinData.converged: + jst = self.slices[-1] + if jst.elecmindata.converged: self.elec_converged = True - self.elec_converged_reason = jst.elecMinData.converged_reason + self.elec_converged_reason = jst.elecmindata.converged_reason if jst.geom_converged: self.geom_converged = True self.geom_converged_reason = jst.geom_converged_reason + def __getatr__(self, name: str) -> Any: + """Return attribute value. + Return the value of an attribute. -# @dataclass -# class JOutStructures(list[JOutStructure], JOutStructure): -# """ -# A class for storing a series of JStructure objects -# """ - -# out_slice_start_flag = "-------- Electronic minimization -----------" -# iter_type: str = None -# geom_converged: bool = False -# geom_converged_reason: str = None -# elec_converged: bool = False -# elec_converged_reason: str = None -# _t_s: float = None - -# def __init__(self, *args: Any, **kwargs: Any): -# super().__init__(*args, **kwargs) -# self._t_s = None - -# @classmethod -# def from_out_slice(cls, out_slice: list[str], iter_type: str = "IonicMinimize"): -# """ -# Create a JStructures object from a slice of an out file's text corresponding -# to a single JDFTx call - -# Parameters -# ---------- -# out_slice: list[str] -# A slice of a JDFTx out file (individual call of JDFTx) -# """ -# instance = cls() -# if iter_type not in ["IonicMinimize", "LatticeMinimize"]: -# iter_type = instance.correct_iter_type(iter_type) -# instance.iter_type = iter_type -# start_idx = instance.get_start_idx(out_slice) -# instance.parse_out_slice(out_slice[start_idx:]) -# if instance.iter_type is None and len(instance) > 1: -# raise Warning( -# "iter type interpreted as single-point calculation, but \ -# multiple structures found" -# ) -# return instance - -# @property -# def t_s(self) -> float: -# """ -# Returns the total time in seconds for the calculation - -# Returns -# ------- -# t_s: float -# The total time in seconds for the calculation -# """ -# if self._t_s is not None: -# return self._t_s -# if len(self): -# if self.iter_type in ["single point", None]: -# self._t_s = self[-1].elecMinData[-1].t_s -# else: -# self._t_s = self[-1].t_s -# return self._t_s - -# def __getattr__(self, name): -# try: -# return super().__getattr__(name) -# except AttributeError: -# if self: -# return getattr(self[-1], name) -# raise AttributeError(f"'JStructures' object has no attribute '{name}'") - - -# def get_start_idx(self, out_slice: list[str]) -> int: -# """ -# Returns the index of the first line of the first structure in the out_slice - -# Parameters -# ---------- -# out_slice: list[str] -# A slice of a JDFTx out file (individual call of JDFTx) - -# Returns -# ------- -# i: int -# The index of the first line of the first structure in the out_slice -# """ -# for i, line in enumerate(out_slice): -# if self.out_slice_start_flag in line: -# return i -# return i - - -# def get_step_bounds(self, out_slice: list[str]) -> list[list[int, int]]: -# """ -# Returns a list of lists of integers where each sublist contains the start and end -# of an individual optimization step (or SCF cycle if no optimization) - -# Parameters -# ---------- -# out_slice: list[str] -# A slice of a JDFTx out file (individual call of JDFTx) - -# Returns -# ------- -# bounds_list: list[list[int, int]] -# A list of lists of integers where each sublist contains the start and end -# of an individual optimization step (or SCF cycle if no optimization) -# """ -# bounds_list = [] -# bounds = None -# end_started = False -# for i, line in enumerate(out_slice): -# if not end_started: -# if self.out_slice_start_flag in line: -# bounds = [i] -# elif bounds is not None: -# if self.is_lowdin_start_line(line): -# end_started = True -# elif not len(line.strip()): -# bounds.append(i) -# bounds_list.append(bounds) -# bounds = None -# end_started = False -# return bounds_list - -# def parse_out_slice(self, out_slice: list[str]) -> None: -# """ -# Set relevant variables for the JStructures object by parsing the out_slice - -# Parameters -# ---------- -# out_slice: list[str] -# A slice of a JDFTx out file (individual call of JDFTx) -# """ -# out_bounds = self.get_step_bounds(out_slice) -# for bounds in out_bounds: -# self.append( -# JOutStructure.from_text_slice( -# out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type -# ) -# ) - -# def check_convergence(self) -> None: -# """ -# Check if the geometry and electronic density of last structure in the list has converged -# """ -# jst = self[-1] -# if jst.elecMinData.converged: -# self.elec_converged = True -# self.elec_converged_reason = jst.elecMinData.converged_reason -# if jst.geom_converged: -# self.geom_converged = True -# self.geom_converged_reason = jst.geom_converged_reason + Parameters + ---------- + name: str + The name of the attribute + + Returns + ------- + value + The value of the attribute + """ + if not hasattr(self, name): + if not hasattr(self.slices[-1], name): + raise AttributeError(f"{self.__class__.__name__} not found: {name}") + return getattr(self.slices[-1], name) + return getattr(self, name) + + def __getitem__(self, key: int | str) -> JOutStructure | Any: + """Return item. + + Return the value of an item. + + Parameters + ---------- + key: int | str + The key of the item + + Returns + ------- + val + The value of the item + """ + val = None + if type(key) is int: + val = self.getitem_int(key) + if type(key) is str: + val = self.getitem_str(key) + return val + + def getitem_int(self, key: int) -> JOutStructure: + """Return JOutStructure object. + + Return the JOutStructure object at the key index. + + Parameters + ---------- + key: int + The index of the JOutStructure object + + Returns + ------- + joutstructure: JOutStructure + The JOutStructure object at the key index + """ + return self.slices[key] + + def getitem_str(self, key: str) -> Any: + """Return attribute value. + + Return the value of an attribute. + + Parameters + ---------- + key: str + The name of the attribute + + Returns + ------- + value + The value of the attribute + """ + return getattr(self, key) + + def __len__(self) -> int: + """Return length of JOutStructures object. + + Returns the number of geometric optimization steps in the + JOutStructures object. + + Returns + ------- + length: int + The number of geometric optimization steps in the JOutStructures + object + """ + return len(self.slices) diff --git a/tests/jdftx/io/test_joutstructures.py b/tests/jdftx/io/test_joutstructures.py index 392a3d0fb7..f2c3fd29c9 100644 --- a/tests/jdftx/io/test_joutstructures.py +++ b/tests/jdftx/io/test_joutstructures.py @@ -4,32 +4,13 @@ from pymatgen.core.units import Ha_to_eV from pytest import approx -from atomate2.jdftx.io.JOutStructures import JOutStructures +from atomate2.jdftx.io.joutstructures import JOutStructures ex_files_dir = Path(__file__).parents[0] / "example_files" ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" ex_outslice1 = [] with open(ex_outslice_fname1) as f: - for line in f: - ex_outslice1.append(line) -ex_outslice1_known = { - "mu0_0": 0.713855355 * Ha_to_eV, - "mu0_-1": 0.703866408 * Ha_to_eV, - "nEminSteps0": 18, - "etype0": "F", - "E0": -246.531007900240667 * Ha_to_eV, - "mu-1_0": 0.704400512 * Ha_to_eV, - "mu-1_-1": 0.704399109 * Ha_to_eV, - "nEminSteps-1": 4, - "etype-1": "F", - "E-1": -246.531042396724303 * Ha_to_eV, - "nGeomSteps": 7, -} -ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" -ex_outslice1 = [] -with open(ex_outslice_fname1) as f: - for line in f: - ex_outslice1.append(line) + ex_outslice1 = list.copy(list(f)) ex_outslice1_known = { "mu0_0": 0.713855355 * Ha_to_eV, "mu0_-1": 0.703866408 * Ha_to_eV, @@ -50,10 +31,8 @@ "nelec-1_-1": 64.0, } ex_outslice_fname2 = ex_files_dir / "ex_out_slice_ionmin" -ex_outslice2 = [] with open(ex_outslice_fname2) as f: - for line in f: - ex_outslice2.append(line) + ex_outslice2 = list.copy(list(f)) ex_outslice2_known = { "mu0_0": -0.190000000 * Ha_to_eV, "mu0_-1": -0.190000000 * Ha_to_eV, @@ -79,26 +58,26 @@ "ex_slice, ex_slice_known,iter_type", [(ex_outslice1, ex_outslice1_known, "lattice")], ) -def test_JStructures( +def test_jstructures( ex_slice: list[str], ex_slice_known: dict[str, float], iter_type: str ): jstruct = JOutStructures.from_out_slice(ex_slice, iter_type=iter_type) - assert jstruct[0].elecMinData[0].mu == approx(ex_slice_known["mu0_0"]) - assert jstruct[0].elecMinData[-1].mu == approx(ex_slice_known["mu0_-1"]) - assert jstruct[-1].elecMinData[0].mu == approx(ex_slice_known["mu-1_0"]) - assert jstruct[-1].elecMinData[-1].mu == approx(ex_slice_known["mu-1_-1"]) - assert jstruct[0].elecMinData[0].nElectrons == approx(ex_slice_known["nelec0_0"]) - assert jstruct[0].elecMinData[-1].nElectrons == approx(ex_slice_known["nelec0_-1"]) - assert jstruct[-1].elecMinData[0].nElectrons == approx(ex_slice_known["nelec-1_0"]) - assert jstruct[-1].elecMinData[-1].nElectrons == approx( + assert jstruct[0].elecmindata[0].mu == approx(ex_slice_known["mu0_0"]) + assert jstruct[0].elecmindata[-1].mu == approx(ex_slice_known["mu0_-1"]) + assert jstruct[-1].elecmindata[0].mu == approx(ex_slice_known["mu-1_0"]) + assert jstruct[-1].elecmindata[-1].mu == approx(ex_slice_known["mu-1_-1"]) + assert jstruct[0].elecmindata[0].nelectrons == approx(ex_slice_known["nelec0_0"]) + assert jstruct[0].elecmindata[-1].nelectrons == approx(ex_slice_known["nelec0_-1"]) + assert jstruct[-1].elecmindata[0].nelectrons == approx(ex_slice_known["nelec-1_0"]) + assert jstruct[-1].elecmindata[-1].nelectrons == approx( ex_slice_known["nelec-1_-1"] ) - assert len(jstruct[0].elecMinData) == ex_slice_known["nEminSteps0"] - assert len(jstruct[-1].elecMinData) == ex_slice_known["nEminSteps-1"] + assert len(jstruct[0].elecmindata) == ex_slice_known["nEminSteps0"] + assert len(jstruct[-1].elecmindata) == ex_slice_known["nEminSteps-1"] assert jstruct[0].etype == ex_slice_known["etype0"] assert approx(ex_slice_known["E0"]) == jstruct[0].E assert jstruct[-1].etype == ex_slice_known["etype-1"] assert approx(ex_slice_known["E-1"]) == jstruct[-1].E - assert jstruct[0].elecMinData.converged == ex_slice_known["conv0"] - assert jstruct[-1].elecMinData.converged == ex_slice_known["conv-1"] + assert jstruct[0].elecmindata.converged == ex_slice_known["conv0"] + assert jstruct[-1].elecmindata.converged == ex_slice_known["conv-1"] assert len(jstruct) == ex_slice_known["nGeomSteps"] From f9654b237375ba737d2106e48682ef740ccb72cf Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Thu, 12 Sep 2024 20:24:48 -0600 Subject: [PATCH 145/203] updates for pre-commit - putting a pin in this for now --- src/atomate2/jdftx/io/jdftxoutfileslice.py | 581 +++++++----------- .../jdftx/io/jdftxoutfileslice_helpers.py | 166 +++++ src/atomate2/jdftx/io/jminsettings.py | 404 ++++++------ 3 files changed, 610 insertions(+), 541 deletions(-) create mode 100644 src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py index 98c6ebbf35..ddd2fd159b 100644 --- a/src/atomate2/jdftx/io/jdftxoutfileslice.py +++ b/src/atomate2/jdftx/io/jdftxoutfileslice.py @@ -1,4 +1,15 @@ +"""JDFTx Outfile Slice Class. + +This module defines the JDFTxOutfileSlice class, which is used to read and +process a JDFTx out file. + +""" + +from __future__ import annotations + import math +from dataclasses import dataclass +from typing import Type import numpy as np from pymatgen.core import Structure @@ -6,16 +17,20 @@ from pymatgen.core.units import Ha_to_eV, ang_to_bohr from atomate2.jdftx.io.data import atom_valence_electrons +from atomate2.jdftx.io.jdftxoutfileslice_helpers import ( + find_all_key, + find_first_range_key, + find_key, + find_key_first, + key_exists, +) from atomate2.jdftx.io.jminsettings import ( - JMinSettings, JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice, ) from atomate2.jdftx.io.joutstructures import JOutStructures -from typing import Optional -from dataclasses import dataclass class ClassPrintFormatter: @@ -31,139 +46,6 @@ def __str__(self) -> str: ) -def get_start_lines( - text: list[str], - start_key: Optional[str] = "*************** JDFTx", - add_end: Optional[bool] = False, -) -> list[int]: - """ - Get the line numbers corresponding to the beginning of seperate JDFTx calculations - (in case of multiple calculations appending the same out file) - - Args: - text: output of read_file for out file - """ - start_lines = [] - for i, line in enumerate(text): - if start_key in line: - start_lines.append(i) - if add_end: - start_lines.append(i) - return start_lines - - -def find_key_first(key_input, tempfile): - """ - Finds first instance of key in output file. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - """ - key_input = str(key_input) - line = None - for i in range(len(tempfile)): - if key_input in tempfile[i]: - line = i - break - return line - - -def find_key(key_input, tempfile): - """ - Finds last instance of key in output file. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - """ - key_input = str(key_input) - line = None - lines = find_all_key(key_input, tempfile) - if len(lines): - line = lines[-1] - # line = None - # for i in range(0,len(tempfile)): - # if key_input in tempfile[i]: - # line = i - return line - - -def find_first_range_key( - key_input: str, - tempfile: list[str], - startline: int = 0, - endline: int = -1, - skip_pound: bool = False, -) -> list[int]: - """ - Find all lines that exactly begin with key_input in a range of lines - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - startline: int - line to start searching from - endline: int - line to stop searching at - skip_pound: bool - whether to skip lines that begin with a pound sign - - Returns - ------- - L: list[int] - list of line numbers where key_input occurs - - """ - key_input = str(key_input) - startlen = len(key_input) - L = [] - - if endline == -1: - endline = len(tempfile) - for i in range(startline, endline): - line = tempfile[i] - if skip_pound == True: - for j in range(10): # repeat to make sure no really weird formatting - line = line.lstrip() - line = line.lstrip("#") - line = line[0:startlen] - if line == key_input: - L.append(i) - if not L: - L = [len(tempfile)] - return L - - -def key_exists(key_input, tempfile): - line = find_key(key_input, tempfile) - if line == None: - return False - return True - - -def find_all_key(key_input, tempfile, startline=0): - # Ben: I don't think this is deprecated by find_first_range_key, since this function - # doesn't require the key to be at the beginning of the line - # DEPRECATED: NEED TO REMOVE INSTANCES OF THIS FUNCTION AND SWITCH WITH find_first_range_key - # finds all lines where key occurs in in lines - L = [] # default - key_input = str(key_input) - for i in range(startline, len(tempfile)): - if key_input in tempfile[i]: - L.append(i) - return L - - @dataclass class JDFTXOutfileSlice(ClassPrintFormatter): """ @@ -177,10 +59,30 @@ class JDFTXOutfileSlice(ClassPrintFormatter): prefix: str = None jstrucs: JOutStructures = None - jsettings_fluid: JMinSettingsFluid = None - jsettings_electronic: JMinSettingsElectronic = None - jsettings_lattice: JMinSettingsLattice = None - jsettings_ionic: JMinSettingsIonic = None + jsettings_fluid: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None + jsettings_electronic: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None + jsettings_lattice: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None + jsettings_ionic: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None xc_func: str = None @@ -198,24 +100,24 @@ class JDFTXOutfileSlice(ClassPrintFormatter): # grouping fields related to electronic parameters. # Used by the get_electronic_output() method _electronic_output = [ - "EFermi", - "Egap", - "Emin", - "Emax", - "HOMO", - "LUMO", - "HOMO_filling", - "LUMO_filling", + "efermi", + "egap", + "emin", + "emax", + "homo", + "lumo", + "homo_filling", + "lumo_filling", "is_metal", ] - EFermi: float = None - Egap: float = None - Emin: float = None - Emax: float = None - HOMO: float = None - LUMO: float = None - HOMO_filling: float = None - LUMO_filling: float = None + efermi: float = None + egap: float = None + emin: float = None + emax: float = None + homo: float = None + lumo: float = None + homo_filling: float = None + lumo_filling: float = None is_metal: bool = None etype: str = None @@ -246,18 +148,13 @@ class JDFTXOutfileSlice(ClassPrintFormatter): atom_coords_final: list[list[float]] = None atom_coords: list[list[float]] = None + lattice_initial: np.ndarray = None + lattice_final: np.ndarray = None + lattice: np.ndarray = None + has_solvation: bool = False fluid: str = None - # #@ Cooper added @# - # Ecomponents: dict = field(default_factory=dict) - # is_gc: bool = False # is it a grand canonical calculation - # trajectory_positions: list[list[list[float]]] = None - # trajectory_lattice: list[list[list[float]]] = None - # trajectory_forces: list[list[list[float]]] = None - # trajectory_ecomponents: list[dict] = None - # # is_converged: bool = None #TODO implement this - @property def t_s(self) -> float: """ @@ -289,7 +186,7 @@ def trajectory(self) -> Trajectory: """ Returns a pymatgen trajectory object """ - constant_lattice = self.jsettings_lattice.nIterations == 0 + constant_lattice = self.jsettings_lattice.niterations == 0 traj = Trajectory.from_structures( structures=self.jstrucs, constant_lattice=constant_lattice ) @@ -315,7 +212,7 @@ def structure(self) -> Structure: return structure @classmethod - def from_out_slice(cls, text: list[str]): + def from_out_slice(cls, text: list[str]) -> JDFTXOutfileSlice: """ Read slice of out file into a JDFTXOutfileSlice instance @@ -349,7 +246,7 @@ def from_out_slice(cls, text: list[str]): instance.is_metal = instance._determine_is_metal() instance._set_fluid(text) instance._set_total_electrons(text) - instance._set_Nbands(text) + instance._set_nbands(text) instance._set_atom_vars(text) instance._set_pseudo_vars(text) instance._set_lattice_vars(text) @@ -363,8 +260,8 @@ def from_out_slice(cls, text: list[str]): return instance def _get_xc_func(self, text: list[str]) -> str: - """ - Get the exchange-correlation functional used in the calculation + """Get the exchange-correlation functional used in the calculation. + Get the exchange-correlation functional used in the calculation. Parameters ---------- @@ -381,8 +278,9 @@ def _get_xc_func(self, text: list[str]) -> str: return xc_func def _get_prefix(self, text: list[str]) -> str: - """ - Get output prefix from the out file + """Get output prefix from the out file. + + Get output prefix from the out file. Parameters ---------- @@ -402,8 +300,9 @@ def _get_prefix(self, text: list[str]) -> str: return prefix def _get_spinvars(self, text: list[str]) -> tuple[str, int]: - """ - Set spintype and Nspin from out file text for instance + """Set spintype and Nspin from out file text for instance. + + Set spintype and Nspin from out file text for instance. Parameters ---------- @@ -429,8 +328,9 @@ def _get_spinvars(self, text: list[str]) -> tuple[str, int]: return spintype, Nspin def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]: - """ - Get broadening type and value from out file text + """Get broadening type and value from out file text. + + Get broadening type and value from out file text. Parameters ---------- @@ -454,8 +354,9 @@ def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]: return broadening_type, broadening def _get_truncationvars(self, text: list[str]) -> tuple[str, float]: - """ - Get truncation type and value from out file text + """Get truncation type and value from out file text. + + Get truncation type and value from out file text. Parameters ---------- @@ -498,8 +399,9 @@ def _get_truncationvars(self, text: list[str]) -> tuple[str, float]: return truncation_type, truncation_radius def _get_pw_cutoff(self, text: list[str]) -> float: - """ - Get the electron cutoff from the out file text + """Get the electron cutoff from the out file text. + + Get the electron cutoff from the out file text. Parameters ---------- @@ -511,8 +413,9 @@ def _get_pw_cutoff(self, text: list[str]) -> float: return pwcut def _get_rho_cutoff(self, text: list[str]) -> float: - """ - Get the electron cutoff from the out file text + """Get the electron cutoff from the out file text. + + Get the electron cutoff from the out file text. Parameters ---------- @@ -531,8 +434,9 @@ def _get_rho_cutoff(self, text: list[str]) -> float: return rhocut def _get_fftgrid(self, text: list[str]) -> list[int]: - """ - Get the FFT grid from the out file text + """Get the FFT grid from the out file text. + + Get the FFT grid from the out file text. Parameters ---------- @@ -544,8 +448,9 @@ def _get_fftgrid(self, text: list[str]) -> list[int]: return fftgrid def _get_kgrid(self, text: list[str]) -> list[int]: - """ - Get the kpoint grid from the out file text + """Get the kpoint grid from the out file text. + + Get the kpoint grid from the out file text. Parameters ---------- @@ -559,8 +464,9 @@ def _get_kgrid(self, text: list[str]) -> list[int]: def _get_eigstats_varsdict( self, text: list[str], prefix: str | None ) -> dict[str, float]: - """ - Get the eigenvalue statistics from the out file text + """Get the eigenvalue statistics from the out file text. + + Get the eigenvalue statistics from the out file text. Parameters ---------- @@ -583,17 +489,18 @@ def _get_eigstats_varsdict( raise ValueError( 'Must run DFT job with "dump End EigStats" to get summary gap information!' ) - varsdict["Emin"] = float(text[line + 1].split()[1]) * Ha_to_eV - varsdict["HOMO"] = float(text[line + 2].split()[1]) * Ha_to_eV - varsdict["EFermi"] = float(text[line + 3].split()[2]) * Ha_to_eV - varsdict["LUMO"] = float(text[line + 4].split()[1]) * Ha_to_eV - varsdict["Emax"] = float(text[line + 5].split()[1]) * Ha_to_eV - varsdict["Egap"] = float(text[line + 6].split()[2]) * Ha_to_eV + varsdict["emin"] = float(text[line + 1].split()[1]) * Ha_to_eV + varsdict["homo"] = float(text[line + 2].split()[1]) * Ha_to_eV + varsdict["efermi"] = float(text[line + 3].split()[2]) * Ha_to_eV + varsdict["lumo"] = float(text[line + 4].split()[1]) * Ha_to_eV + varsdict["emax"] = float(text[line + 5].split()[1]) * Ha_to_eV + varsdict["egap"] = float(text[line + 6].split()[2]) * Ha_to_eV return varsdict def _set_eigvars(self, text: list[str]) -> None: - """ - Set the eigenvalue statistics variables + """Set the eigenvalue statistics variables. + + Set the eigenvalue statistics variables. Parameters ---------- @@ -601,16 +508,17 @@ def _set_eigvars(self, text: list[str]) -> None: output of read_file for out file """ eigstats = self._get_eigstats_varsdict(text, self.prefix) - self.Emin = eigstats["Emin"] - self.HOMO = eigstats["HOMO"] - self.EFermi = eigstats["EFermi"] - self.LUMO = eigstats["LUMO"] - self.Emax = eigstats["Emax"] - self.Egap = eigstats["Egap"] + self.emin = eigstats["emin"] + self.homo = eigstats["homo"] + self.efermi = eigstats["efermi"] + self.lumo = eigstats["lumo"] + self.emax = eigstats["emax"] + self.egap = eigstats["egap"] def _get_pp_type(self, text: list[str]) -> str: - """ - Get the pseudopotential type used in calculation + """Get the pseudopotential type used in calculation. + + Get the pseudopotential type used in calculation. Parameters ---------- @@ -643,8 +551,9 @@ def _get_pp_type(self, text: list[str]) -> str: return pptype def _set_pseudo_vars(self, text: list[str]) -> None: - """ - Set the pseudopotential variables + """Set the pseudopotential variables. + + Set the pseudopotential variables. Parameters ---------- @@ -653,13 +562,14 @@ def _set_pseudo_vars(self, text: list[str]) -> None: """ self.pp_type = self._get_pp_type(text) if self.pp_type == "SG15": - self._set_pseudo_vars_SG15(text) + self._set_pseudo_vars_sg15(text) elif self.pp_type == "GBRV": - self._set_pseudo_vars_GBRV(text) + self._set_pseudo_vars_gbrv(text) - def _set_pseudo_vars_SG15(self, text: list[str]) -> None: - """ - Set the pseudopotential variables for SG15 pseudopotentials + def _set_pseudo_vars_sg15(self, text: list[str]) -> None: + """Set the pseudopotential variables for SG15 pseudopotentials. + + Set the pseudopotential variables for SG15 pseudopotentials. Parameters ---------- @@ -687,7 +597,7 @@ def _set_pseudo_vars_SG15(self, text: list[str]) -> None: self.total_electrons - self.semicore_electrons ) # accounts for if system is charged - def _set_pseudo_vars_GBRV(self, text: list[str]) -> None: + def _set_pseudo_vars_gbrv(self, text: list[str]) -> None: """TODO: implement this method""" self.total_electrons_uncharged = None self.valence_electrons_uncharged = None @@ -696,8 +606,9 @@ def _set_pseudo_vars_GBRV(self, text: list[str]) -> None: self.valence_electrons = None def _collect_settings_lines(self, text: list[str], start_flag: str) -> list[int]: - """ - Collect the lines of settings from the out file text + """Collect the lines of settings from the out file text. + + Collect the lines of settings from the out file text. Parameters ---------- @@ -727,7 +638,8 @@ def _collect_settings_lines(self, text: list[str], start_flag: str) -> list[int] return lines def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: - """ + """Get a dictionary of settings from the out file text. + Create a dictionary of settings from the out file text Parameters @@ -752,16 +664,29 @@ def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: return settings_dict def _get_settings_object( - self, text: list[str], settings_class: JMinSettings - ) -> JMinSettings: - """ + self, + text: list[str], + settings_class: Type[ + JMinSettingsElectronic + | JMinSettingsFluid + | JMinSettingsIonic + | JMinSettingsLattice + ], + ) -> ( + JMinSettingsElectronic + | JMinSettingsFluid + | JMinSettingsIonic + | JMinSettingsLattice + ): + """Get appropriate JMinSettings mutant. + Get the settings object from the out file text Parameters ---------- text: list[str] output of read_file for out file - settings_class: JMinSettings + settings_class: Type[JMinSettings] settings class to create object from Returns @@ -777,8 +702,9 @@ def _get_settings_object( return settings_obj def _set_min_settings(self, text: list[str]) -> None: - """ - Set the settings objects from the out file text + """Set the settings objects from the out file text. + + Set the settings objects from the out file text. Parameters ---------- @@ -793,7 +719,8 @@ def _set_min_settings(self, text: list[str]) -> None: self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) def _set_geomopt_vars(self, text: list[str]) -> None: - """ + """Set the geom_opt and geom_opt_type class variables. + Set vars geom_opt and geom_opt_type for initializing self.jstrucs Parameters @@ -805,10 +732,10 @@ def _set_geomopt_vars(self, text: list[str]) -> None: self._set_min_settings(text) if self.jsettings_ionic is None or self.jsettings_lattice is None: raise ValueError("Unknown issue in setting settings objects") - if self.jsettings_lattice.nIterations > 0: + if self.jsettings_lattice.niterations > 0: self.geom_opt = True self.geom_opt_type = "lattice" - elif self.jsettings_ionic.nIterations > 0: + elif self.jsettings_ionic.niterations > 0: self.geom_opt = True self.geom_opt_type = "ionic" else: @@ -816,8 +743,9 @@ def _set_geomopt_vars(self, text: list[str]) -> None: self.geom_opt_type = "single point" def _set_jstrucs(self, text: list[str]) -> None: - """ - Set the JStructures object from the out file text + """Set the jstrucs class variable. + + Set the JStructures object to jstrucs from the out file text. Parameters ---------- @@ -826,28 +754,30 @@ def _set_jstrucs(self, text: list[str]) -> None: """ self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type) if self.etype is None: - self.etype = self.jstrucs.etype + self.etype = self.jstrucs[-1].etype def _set_orb_fillings(self) -> None: - """ - Calculate and set HOMO and LUMO fillings + """Set the orbital fillings. + + Calculate and set homo and lumo fillings """ if self.broadening_type is not None: - self.HOMO_filling = (2 / self.Nspin) * self.calculate_filling( - self.broadening_type, self.broadening, self.HOMO, self.EFermi + self.homo_filling = (2 / self.Nspin) * self.calculate_filling( + self.broadening_type, self.broadening, self.homo, self.efermi ) - self.LUMO_filling = (2 / self.Nspin) * self.calculate_filling( - self.broadening_type, self.broadening, self.LUMO, self.EFermi + self.lumo_filling = (2 / self.Nspin) * self.calculate_filling( + self.broadening_type, self.broadening, self.lumo, self.efermi ) else: - self.HOMO_filling = 2 / self.Nspin - self.LUMO_filling = 0 + self.homo_filling = 2 / self.Nspin + self.lumo_filling = 0 def _set_fluid( self, text: list[str] ) -> None: # Is this redundant to the fluid settings? - """ - Set the fluid class variable + """Set the fluid class variable. + + Set the fluid class variable. Parameters ---------- @@ -860,28 +790,25 @@ def _set_fluid( self.fluid = None def _set_total_electrons(self, text: str) -> None: - """ - Set the total_Electrons class variable + """Set the total_Electrons class variable. + + Set the total_electrons class variable. Parameters ---------- text: list[str] output of read_file for out file """ - total_electrons = self.jstrucs[-1].elecMinData[-1].nElectrons + total_electrons = self.jstrucs[-1].elecmindata[-1].nelectrons self.total_electrons = total_electrons - # lines = find_all_key('nElectrons', text) - # if len(lines) > 1: - # idx = 4 - # else: - # idx = 1 #nElectrons was not printed in scf iterations then - # self.total_electrons = float(text[lines[-1]].split()[idx]) - - def _set_Nbands(self, text: list[str]) -> None: - """ - Set the Nbands class variable + + def _set_nbands(self, text: list[str]) -> None: + """Set the Nbands class variable. + + Set the nbands class variable. Prioritizes finding nBands from the reiteration of the input parameters. - If this line is not found, then it pulls it from "Setting up k-points, bands, fillings" section. + If this line is not found, then it pulls it from "Setting up k-points, + bands, fillings" section. Parameters ---------- @@ -896,11 +823,12 @@ def _set_Nbands(self, text: list[str]) -> None: lines = find_all_key("nBands:", text) line = lines[0] nbands = int(text[line].split("nBands:")[1].strip().split()[0].strip()) - self.Nbands = nbands + self.nbands = nbands def _set_atom_vars(self, text: list[str]) -> None: - """ - Set the atom variables + """Set the atom variables. + + Set the atom variables from the out file text. Parameters ---------- @@ -911,7 +839,7 @@ def _set_atom_vars(self, text: list[str]) -> None: endline = find_key("---------- Initializing the Grid ----------", text) lines = find_first_range_key("ion ", text, startline=startline, endline=endline) atom_elements = [text[x].split()[1] for x in lines] - self.Nat = len(atom_elements) + self.nat = len(atom_elements) atom_coords = [text[x].split()[2:5] for x in lines] self.atom_coords_initial = np.array(atom_coords, dtype=float) atom_types = [] @@ -930,8 +858,9 @@ def _set_atom_vars(self, text: list[str]) -> None: self.atom_coords = self.atom_coords_final.copy() def _set_lattice_vars(self, text: list[str]) -> None: - """ - Set the lattice variables + """Set the lattice variables. + + Set the lattice variables from the out file text. Parameters ---------- @@ -941,40 +870,51 @@ def _set_lattice_vars(self, text: list[str]) -> None: self.lattice_initial = self.jstrucs[0].lattice.matrix self.lattice_final = self.jstrucs[-1].lattice.matrix self.lattice = self.lattice_final.copy() - # This block was throwing errors - # lines = find_all_key('R =', text) - # line = lines[0] - # lattice_initial = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - # self.lattice_initial = lattice_initial.copy() - # templines = find_all_key('LatticeMinimize', text) - # if len(templines) > 0: - # line = templines[-1] - # lattice_final = np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr - # self.lattice_final = lattice_final.copy() - # self.lattice = lattice_final.copy() - # else: - # self.lattice = lattice_initial.copy() self.a, self.b, self.c = np.sum(self.lattice**2, axis=1) ** 0.5 def _set_ecomponents(self, text: list[str]) -> None: - """ - Set the energy components dictionary + """Set the energy components dictionary + + Set the energy components dictionary from the out file text. Parameters ---------- text: list[str] output of read_file for out file """ - ecomp = self.jstrucs[-1].Ecomponents + ecomp = self.jstrucs[-1].ecomponents if self.etype not in ecomp: ecomp[self.etype] = self.jstrucs[-1].E # line = find_key("# Energy components:", text) - self.Ecomponents = ecomp + self.ecomponents = ecomp - def calculate_filling(self, broadening_type, broadening, eig, EFermi): + def calculate_filling( + self, broadening_type: str, broadening: float, eig: float, efermi: float + ) -> float: + """Calculate the filling for a given eigenvalue. + + Use the broadening type, broadening value, eigenvalue, and fermi energy + to calculate the filling at the eigenvalue. + + Parameters + ---------- + broadening_type: str + type of broadening to use + broadening: float + broadening parameter + eig: float + eigenvalue + efermi: float + fermi energy + + Returns + ------- + filling: float + filling at the eigenvalue + """ # most broadening implementations do not have the denominator factor of 2, but JDFTx does currently # remove if use this for other code outfile reading - x = (eig - EFermi) / (2.0 * broadening) + x = (eig - efermi) / (2.0 * broadening) if broadening_type == "Fermi": filling = 0.5 * (1 - np.tanh(x)) elif broadening_type == "Gauss": @@ -992,8 +932,10 @@ def calculate_filling(self, broadening_type, broadening, eig, EFermi): return filling def _determine_is_metal(self) -> bool: - """ - Determine if the system is a metal based on the fillings of HOMO and LUMO + """Determine if the system is a metal based. + + Determine if the system is a metal based on the fillings of + homo and lumo. Returns ------- @@ -1003,14 +945,15 @@ def _determine_is_metal(self) -> bool: TOL_PARTIAL = 0.01 is_metal = True if ( - self.HOMO_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) - and self.LUMO_filling / (2 / self.Nspin) < TOL_PARTIAL + self.homo_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) + and self.lumo_filling / (2 / self.Nspin) < TOL_PARTIAL ): is_metal = False return is_metal def check_solvation(self) -> bool: - """ + """Check for implicit solvation. + Check if calculation used implicit solvation Returns @@ -1018,84 +961,12 @@ def check_solvation(self) -> bool: has_solvation: bool True if calculation used implicit solvation """ - has_solvation = self.fluid is not None - return has_solvation + return self.fluid is not None - def write(): + def write(self): # don't need a write method since will never do that return NotImplementedError("There is no need to write a JDFTx out file") - # def _build_trajectory(self, text): - # ''' - # Builds the trajectory lists and sets the instance attributes. - - # ''' - # # Needs to handle LatticeMinimize and IonicMinimize steps in one run - # # can do this by checking if lattice vectors block is present and if - # # so adding it to the lists. If it isn't present, copy the last - # # lattice from the list. - # # initialize lattice list with starting lattice and remove it - # # from the list after iterating through all the optimization steps - # trajectory_positions = [] - # trajectory_lattice = [self.lattice_initial] - # trajectory_forces = [] - # trajectory_ecomponents = [] - - # ion_lines = find_first_range_key('# Ionic positions in', text) - # force_lines = find_first_range_key('# Forces in', text) - # ecomp_lines = find_first_range_key('# Energy components:', text) - # # print(ion_lines, force_lines, ecomp_lines) - # for iline, ion_line, force_line, ecomp_line in enumerate(zip(ion_lines, force_lines, ecomp_lines)): - # coords = np.array([text[i].split()[2:5] for i in range(ion_line + 1, ion_line + self.Nat + 1)], dtype = float) - # forces = np.array([text[i].split()[2:5] for i in range(force_line + 1, force_line + self.Nat + 1)], dtype = float) - # ecomp = self._read_ecomponents(ecomp_line, text) - # lattice_lines = find_first_range_key('# Lattice vectors:', text, startline=ion_line, endline=ion_lines[iline-1]) - # if len(lattice_lines) == 0: # if no lattice lines found, append last lattice - # trajectory_lattice.append(trajectory_lattice[-1]) - # else: - # line = lattice_lines[0] - # trajectory_lattice.append(np.array([x.split()[1:4] for x in text[(line + 1):(line + 4)]], dtype = float).T / ang_to_bohr) - # trajectory_positions.append(coords) - # trajectory_forces.append(forces) - # trajectory_ecomponents.append(ecomp) - # trajectory_lattice = trajectory_lattice[1:] # remove starting lattice - - # self.trajectory_positions = trajectory_positions - # self.trajectory_lattice = trajectory_lattice - # self.trajectory_forces = trajectory_forces - # self.trajectory_ecomponents = trajectory_ecomponents - - # def _read_ecomponents(self, line:int, text:str) -> dict: - # ''' - # Read the energy components from the out file text - - # Parameters - # ---------- - # line: int - # line number where energy components are found - # text: list[str] - # output of read_file for out file - - # Returns - # ------- - # Ecomponents: dict - # dictionary of energy components - # ''' - # Ecomponents = {} - # if self.is_gc == True: - # final_E_type = "G" - # else: - # final_E_type = "F" - # for tmp_line in text[line+1:]: - # chars = tmp_line.strip().split() - # if tmp_line.startswith("--"): - # continue - # E_type = chars[0] - # Energy = float(chars[-1]) * Ha_to_eV - # Ecomponents.update({E_type:Energy}) - # if E_type == final_E_type: - # return Ecomponents - def to_dict(self) -> dict: # convert dataclass to dictionary representation dct = {} diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py b/src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py new file mode 100644 index 0000000000..219d4ebf38 --- /dev/null +++ b/src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py @@ -0,0 +1,166 @@ +""" Module containing helper functions for parsing JDFTx output files. + +This module contains helper functions for parsing JDFTx output files. +""" + +from typing import Optional + + +def get_start_lines( + text: list[str], + start_key: Optional[str] = "*************** JDFTx", + add_end: Optional[bool] = False, +) -> list[int]: + """ + Get the line numbers corresponding to the beginning of seperate JDFTx calculations + (in case of multiple calculations appending the same out file) + + Args: + text: output of read_file for out file + """ + start_lines = [] + for i, line in enumerate(text): + if start_key in line: + start_lines.append(i) + if add_end: + start_lines.append(i) + return start_lines + + +def find_key_first(key_input, tempfile): + """ + Finds first instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + """ + key_input = str(key_input) + line = None + for i in range(len(tempfile)): + if key_input in tempfile[i]: + line = i + break + return line + + +def find_key(key_input, tempfile): + """ + Finds last instance of key in output file. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + """ + key_input = str(key_input) + line = None + lines = find_all_key(key_input, tempfile) + if len(lines): + line = lines[-1] + return line + + +def find_first_range_key( + key_input: str, + tempfile: list[str], + startline: int = 0, + endline: int = -1, + skip_pound: bool = False, +) -> list[int]: + """ + Find all lines that exactly begin with key_input in a range of lines + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + startline: int + line to start searching from + endline: int + line to stop searching at + skip_pound: bool + whether to skip lines that begin with a pound sign + + Returns + ------- + L: list[int] + list of line numbers where key_input occurs + + """ + key_input = str(key_input) + startlen = len(key_input) + L = [] + + if endline == -1: + endline = len(tempfile) + for i in range(startline, endline): + line = tempfile[i] + if skip_pound == True: + for j in range(10): # repeat to make sure no really weird formatting + line = line.lstrip() + line = line.lstrip("#") + line = line[0:startlen] + if line == key_input: + L.append(i) + if not L: + L = [len(tempfile)] + return L + + +def key_exists(key_input: str, tempfile: list[str]): + """ Check if key_input exists in tempfile. + + Search through tempfile for key_input. Return True if found, + False otherwise. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + + Returns + ------- + bool + True if key_input exists in tempfile, False otherwise + """ + line = find_key(key_input, tempfile) + if line == None: + return False + return True + + +def find_all_key(key_input: str, tempfile: list[str], startline: int = 0): + """ Find all lines containing key_input. + + Search through tempfile for all lines containing key_input. Returns a list + of line numbers. + + Parameters + ---------- + key_input: str + key string to match + tempfile: List[str] + output from readlines() function in read_file method + startline: int + line to start searching from + + Returns + ------- + line_list: list[int] + list of line numbers where key_input occurs + """ + line_list = [] # default + for i in range(startline, len(tempfile)): + if key_input in tempfile[i]: + line_list.append(i) + return line_list \ No newline at end of file diff --git a/src/atomate2/jdftx/io/jminsettings.py b/src/atomate2/jdftx/io/jminsettings.py index 944a27f4c3..6e5e1beff3 100644 --- a/src/atomate2/jdftx/io/jminsettings.py +++ b/src/atomate2/jdftx/io/jminsettings.py @@ -1,73 +1,97 @@ +""" Store generic minimization settings read from a JDFTx out file. + +This module contains the JMinSettings class for storing generic minimization +and mutants for storing specific minimization settings read from a JDFTx out +file. +""" + from dataclasses import dataclass from typing import Callable, Optional, Union @dataclass class JMinSettings: - """ - A class for storing generic minimization settings read from a JDFTx out file + """ Store generic minimization settings read from a JDFTx out file. + + Store generic minimization settings read from a JDFTx out file. """ - dirUpdateScheme: str = None - linminMethod: str = None - nIterations: int = None + dirupdatescheme: str = None + linminmethod: str = None + niterations: int = None history: int = None - knormThreshold: float = None - energyDiffThreshold: float = None - nEnergyDiff: int = None - alphaTstart: float = None - alphaTmin: float = None - updateTestStepSize: bool = None - alphaTreduceFactor: float = None - alphaTincreaseFactor: float = None - nAlphaAdjustMax: int = None - wolfeEnergy: float = None - wolfeGradient: float = None - fdTest: bool = None - maxThreshold: bool = None + knormthreshold: float = None + energydiffthreshold: float = None + nenergydiff: int = None + alphatstart: float = None + alphatmin: float = None + updateteststepsize: bool = None + alphatreducefactor: float = None + alphatincreasefactor: float = None + nalphaadjustmax: int = None + wolfeenergy: float = None + wolfegradient: float = None + fdtest: bool = None + maxthreshold: bool = None start_flag: str = None def __init__( self, - dirUpdateScheme: str = None, - linminMethod: str = None, - nIterations: int = None, + dirupdatescheme: str = None, + linminmethod: str = None, + niterations: int = None, history: int = None, - knormThreshold: float = None, - energyDiffThreshold: float = None, - nEnergyDiff: int = None, - alphaTstart: float = None, - alphaTmin: float = None, - updateTestStepSize: bool = None, - alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, - nAlphaAdjustMax: int = None, - wolfeEnergy: float = None, - wolfeGradient: float = None, - fdTest: bool = None, - maxThreshold: bool = None, + knormthreshold: float = None, + energydiffthreshold: float = None, + nenergydiff: int = None, + alphatstart: float = None, + alphatmin: float = None, + updateteststepsize: bool = None, + alphatreducefactor: float = None, + alphatincreasefactor: float = None, + nalphaadjustmax: int = None, + wolfeenergy: float = None, + wolfegradient: float = None, + fdtest: bool = None, + maxthreshold: bool = None, ): - self.dirUpdateScheme = self._assign_type(dirUpdateScheme, str) - self.linminMethod = self._assign_type(linminMethod, str) - self.nIterations = self._assign_type(nIterations, int) + self.dirupdatescheme = self._assign_type(dirupdatescheme, str) + self.linminmethod = self._assign_type(linminmethod, str) + self.niterations = self._assign_type(niterations, int) self.history = self._assign_type(history, int) - self.knormThreshold = self._assign_type(knormThreshold, float) - self.energyDiffThreshold = self._assign_type(energyDiffThreshold, float) - self.nEnergyDiff = self._assign_type(nEnergyDiff, int) - self.alphaTstart = self._assign_type(alphaTstart, float) - self.alphaTmin = self._assign_type(alphaTmin, float) - self.updateTestStepSize = self._assign_type(updateTestStepSize, bool) - self.alphaTreduceFactor = self._assign_type(alphaTreduceFactor, float) - self.alphaTincreaseFactor = self._assign_type(alphaTincreaseFactor, float) - self.nAlphaAdjustMax = self._assign_type(nAlphaAdjustMax, int) - self.wolfeEnergy = self._assign_type(wolfeEnergy, float) - self.wolfeGradient = self._assign_type(wolfeGradient, float) - self.fdTest = self._assign_type(fdTest, bool) - self.maxThreshold = self._assign_type(maxThreshold, bool) + self.knormthreshold = self._assign_type(knormthreshold, float) + self.energydiffthreshold = self._assign_type(energydiffthreshold, float) + self.nenergydiff = self._assign_type(nenergydiff, int) + self.alphatstart = self._assign_type(alphatstart, float) + self.alphatmin = self._assign_type(alphatmin, float) + self.updateteststepsize = self._assign_type(updateteststepsize, bool) + self.alphatreducefactor = self._assign_type(alphatreducefactor, float) + self.alphatincreasefactor = self._assign_type(alphatincreasefactor, float) + self.nalphaadjustmax = self._assign_type(nalphaadjustmax, int) + self.wolfeenergy = self._assign_type(wolfeenergy, float) + self.wolfegradient = self._assign_type(wolfegradient, float) + self.fdtest = self._assign_type(fdtest, bool) + self.maxthreshold = self._assign_type(maxthreshold, bool) def _assign_type( self, val: Optional[str], val_type: Callable[[str], Union[float, int, str]] ) -> Optional[Union[float, int, str]]: + """ Assign the type of the value. + + Assign the type of the value. + + Parameters + ---------- + val: Optional[str] + The value to assign the type to + val_type: Callable[[str], Union[float, int, str]] + The type to assign to the value + + Returns + ------- + Optional[Union[float, int, str]] + The value with the assigned type + """ if val is None: return None return val_type(val) @@ -75,195 +99,203 @@ def _assign_type( @dataclass class JMinSettingsElectronic(JMinSettings): - """ - A class for storing lattice minimization settings read from a JDFTx out file + """ JMInSettings mutant for electronic minimization settings. + + A class for storing electronic minimization settings read from a + JDFTx out file. """ start_flag: str = "electronic-minimize" def __init__( self, - dirUpdateScheme: str = None, - linminMethod: str = None, - nIterations: int = None, + dirupdatescheme: str = None, + linminmethod: str = None, + niterations: int = None, history: int = None, - knormThreshold: float = None, - energyDiffThreshold: float = None, - nEnergyDiff: int = None, - alphaTstart: float = None, - alphaTmin: float = None, - updateTestStepSize: bool = None, - alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, - nAlphaAdjustMax: int = None, - wolfeEnergy: float = None, - wolfeGradient: float = None, - fdTest: bool = None, - maxThreshold: bool = None, + knormthreshold: float = None, + energydiffthreshold: float = None, + nenergydiff: int = None, + alphatstart: float = None, + alphatmin: float = None, + updateteststepsize: bool = None, + alphatreducefactor: float = None, + alphatincreasefactor: float = None, + nalphaadjustmax: int = None, + wolfeenergy: float = None, + wolfegradient: float = None, + fdtest: bool = None, + maxthreshold: bool = None, ): super().__init__( - dirUpdateScheme=dirUpdateScheme, - linminMethod=linminMethod, - nIterations=nIterations, + dirupdatescheme=dirupdatescheme, + linminmethod=linminmethod, + niterations=niterations, history=history, - knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, - nEnergyDiff=nEnergyDiff, - alphaTstart=alphaTstart, - alphaTmin=alphaTmin, - updateTestStepSize=updateTestStepSize, - alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, - nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, - wolfeGradient=wolfeGradient, - fdTest=fdTest, - maxThreshold=maxThreshold, + knormthreshold=knormthreshold, + energydiffthreshold=energydiffthreshold, + nenergydiff=nenergydiff, + alphatstart=alphatstart, + alphatmin=alphatmin, + updateteststepsize=updateteststepsize, + alphatreducefactor=alphatreducefactor, + alphatincreasefactor=alphatincreasefactor, + nalphaadjustmax=nalphaadjustmax, + wolfeenergy=wolfeenergy, + wolfegradient=wolfegradient, + fdtest=fdtest, + maxthreshold=maxthreshold, ) @dataclass class JMinSettingsFluid(JMinSettings): - """ - A class for storing lattice minimization settings read from a JDFTx out file + """ JMInSettings mutant for fluid minimization settings. + + A class for storing fluid minimization settings read from a + JDFTx out file. """ start_flag: str = "fluid-minimize" def __init__( self, - dirUpdateScheme: str = None, - linminMethod: str = None, - nIterations: int = None, + dirupdatescheme: str = None, + linminmethod: str = None, + niterations: int = None, history: int = None, - knormThreshold: float = None, - energyDiffThreshold: float = None, - nEnergyDiff: int = None, - alphaTstart: float = None, - alphaTmin: float = None, - updateTestStepSize: bool = None, - alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, - nAlphaAdjustMax: int = None, - wolfeEnergy: float = None, - wolfeGradient: float = None, - fdTest: bool = None, - maxThreshold: bool = None, + knormthreshold: float = None, + energydiffthreshold: float = None, + nenergydiff: int = None, + alphatstart: float = None, + alphatmin: float = None, + updateteststepsize: bool = None, + alphatreducefactor: float = None, + alphatincreasefactor: float = None, + nalphaadjustmax: int = None, + wolfeenergy: float = None, + wolfegradient: float = None, + fdtest: bool = None, + maxthreshold: bool = None, ): super().__init__( - dirUpdateScheme=dirUpdateScheme, - linminMethod=linminMethod, - nIterations=nIterations, + dirupdatescheme=dirupdatescheme, + linminmethod=linminmethod, + niterations=niterations, history=history, - knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, - nEnergyDiff=nEnergyDiff, - alphaTstart=alphaTstart, - alphaTmin=alphaTmin, - updateTestStepSize=updateTestStepSize, - alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, - nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, - wolfeGradient=wolfeGradient, - fdTest=fdTest, - maxThreshold=maxThreshold, + knormthreshold=knormthreshold, + energydiffthreshold=energydiffthreshold, + nenergydiff=nenergydiff, + alphatstart=alphatstart, + alphatmin=alphatmin, + updateteststepsize=updateteststepsize, + alphatreducefactor=alphatreducefactor, + alphatincreasefactor=alphatincreasefactor, + nalphaadjustmax=nalphaadjustmax, + wolfeenergy=wolfeenergy, + wolfegradient=wolfegradient, + fdtest=fdtest, + maxthreshold=maxthreshold, ) @dataclass class JMinSettingsLattice(JMinSettings): - """ - A class for storing lattice minimization settings read from a JDFTx out file + """ JMInSettings mutant for lattice minimization settings. + + A class for storing lattice minimization settings read from a + JDFTx out file. """ start_flag: str = "lattice-minimize" def __init__( self, - dirUpdateScheme: str = None, - linminMethod: str = None, - nIterations: int = None, + dirupdatescheme: str = None, + linminmethod: str = None, + niterations: int = None, history: int = None, - knormThreshold: float = None, - energyDiffThreshold: float = None, - nEnergyDiff: int = None, - alphaTstart: float = None, - alphaTmin: float = None, - updateTestStepSize: bool = None, - alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, - nAlphaAdjustMax: int = None, - wolfeEnergy: float = None, - wolfeGradient: float = None, - fdTest: bool = None, - maxThreshold: bool = None, + knormthreshold: float = None, + energydiffthreshold: float = None, + nenergydiff: int = None, + alphatstart: float = None, + alphatmin: float = None, + updateteststepsize: bool = None, + alphatreducefactor: float = None, + alphatincreasefactor: float = None, + nalphaadjustmax: int = None, + wolfeenergy: float = None, + wolfegradient: float = None, + fdtest: bool = None, + maxthreshold: bool = None, ): super().__init__( - dirUpdateScheme=dirUpdateScheme, - linminMethod=linminMethod, - nIterations=nIterations, + dirupdatescheme=dirupdatescheme, + linminmethod=linminmethod, + niterations=niterations, history=history, - knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, - nEnergyDiff=nEnergyDiff, - alphaTstart=alphaTstart, - alphaTmin=alphaTmin, - updateTestStepSize=updateTestStepSize, - alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, - nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, - wolfeGradient=wolfeGradient, - fdTest=fdTest, - maxThreshold=maxThreshold, + knormthreshold=knormthreshold, + energydiffthreshold=energydiffthreshold, + nenergydiff=nenergydiff, + alphatstart=alphatstart, + alphatmin=alphatmin, + updateteststepsize=updateteststepsize, + alphatreducefactor=alphatreducefactor, + alphatincreasefactor=alphatincreasefactor, + nalphaadjustmax=nalphaadjustmax, + wolfeenergy=wolfeenergy, + wolfegradient=wolfegradient, + fdtest=fdtest, + maxthreshold=maxthreshold, ) @dataclass class JMinSettingsIonic(JMinSettings): - """ - A class for storing ionic minimization settings read from a JDFTx out file + """ JMInSettings mutant for ionic minimization settings. + + A class for storing ionic minimization settings read from a + JDFTx out file. """ start_flag: str = "ionic-minimize" def __init__( self, - dirUpdateScheme: str = None, - linminMethod: str = None, - nIterations: int = None, + dirupdatescheme: str = None, + linminmethod: str = None, + niterations: int = None, history: int = None, - knormThreshold: float = None, - energyDiffThreshold: float = None, - nEnergyDiff: int = None, - alphaTstart: float = None, - alphaTmin: float = None, - updateTestStepSize: bool = None, - alphaTreduceFactor: float = None, - alphaTincreaseFactor: float = None, - nAlphaAdjustMax: int = None, - wolfeEnergy: float = None, - wolfeGradient: float = None, - fdTest: bool = None, - maxThreshold: bool = None, + knormthreshold: float = None, + energydiffthreshold: float = None, + nenergydiff: int = None, + alphatstart: float = None, + alphatmin: float = None, + updateteststepsize: bool = None, + alphatreducefactor: float = None, + alphatincreasefactor: float = None, + nalphaadjustmax: int = None, + wolfeenergy: float = None, + wolfegradient: float = None, + fdtest: bool = None, + maxthreshold: bool = None, ): super().__init__( - dirUpdateScheme=dirUpdateScheme, - linminMethod=linminMethod, - nIterations=nIterations, + dirupdatescheme=dirupdatescheme, + linminmethod=linminmethod, + niterations=niterations, history=history, - knormThreshold=knormThreshold, - energyDiffThreshold=energyDiffThreshold, - nEnergyDiff=nEnergyDiff, - alphaTstart=alphaTstart, - alphaTmin=alphaTmin, - updateTestStepSize=updateTestStepSize, - alphaTreduceFactor=alphaTreduceFactor, - alphaTincreaseFactor=alphaTincreaseFactor, - nAlphaAdjustMax=nAlphaAdjustMax, - wolfeEnergy=wolfeEnergy, - wolfeGradient=wolfeGradient, - fdTest=fdTest, - maxThreshold=maxThreshold, + knormthreshold=knormthreshold, + energydiffthreshold=energydiffthreshold, + nenergydiff=nenergydiff, + alphatstart=alphatstart, + alphatmin=alphatmin, + updateteststepsize=updateteststepsize, + alphatreducefactor=alphatreducefactor, + alphatincreasefactor=alphatincreasefactor, + nalphaadjustmax=nalphaadjustmax, + wolfeenergy=wolfeenergy, + wolfegradient=wolfegradient, + fdtest=fdtest, + maxthreshold=maxthreshold, ) From f9f72a6d3fdc91f78dc96cdc268a61779f9d48cc Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Fri, 13 Sep 2024 07:39:01 -0600 Subject: [PATCH 146/203] removed unused code from task.py in schemas --- src/atomate2/jdftx/run.py | 9 ++---- src/atomate2/jdftx/schemas/task.py | 52 ------------------------------ 2 files changed, 3 insertions(+), 58 deletions(-) diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 274ad3bdda..d87a513dfd 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -6,15 +6,12 @@ from custodian.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum - +from atomate2 import SETTINGS from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc class JobType(ValueEnum): - """ - Type of JDFTx job - - """ + """Type of JDFTx job.""" NORMAL = "normal" # Only running through Custodian now, can add DIRECT method later. @@ -22,7 +19,7 @@ class JobType(ValueEnum): def run_jdftx( job_type: JobType | str = JobType.NORMAL, - jdftx_cmd: str = "docker run -t --rm -v $PWD:/root/research jdftx jdftx", + jdftx_cmd: str = SETTINGS.JDFTX_CMD, jdftx_job_kwargs: dict[str, Any] = None, ) -> None: jdftx_job_kwargs = jdftx_job_kwargs or {} diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index cc7c11f4ae..0fb2f42ec9 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -82,7 +82,6 @@ class TaskDoc(StructureMetadata): def from_directory( cls: type[_T], dir_name: Union[Path, str], - store_additional_json: bool = True, additional_fields: dict[str, Any] = None, **jdftx_calculation_kwargs, ) -> _T: @@ -115,57 +114,6 @@ def from_directory( jdftxinput_file="inputs.in", jdftxoutput_file="output.out", ) - # task_files = _find_qchem_files(dir_name) - - # if len(task_files) == 0: - # raise FileNotFoundError("No JDFTx files found!") - - ### all logic for calcs_reversed ### - # critic2 = {} - # custom_smd = {} - # calcs_reversed = [] - # for task_name, files in task_files.items(): - # if task_name == "orig": - # continue - # else: - # calc_doc = Calculation.from_qchem_files( - # dir_name, - # task_name, - # **files, - # **qchem_calculation_kwargs, - # ) - # calcs_reversed.append(calc_doc) - # all_qchem_objects.append(qchem_objects) - - # lists need to be reversed so that newest calc is the first calc, all_qchem_objects are also reversed to match - # calcs_reversed.reverse() - - # all_qchem_objects.reverse() - - ### Custodian stuff ### - # custodian = _parse_custodian(dir_name) - # additional_json = None - # if store_additional_json: - # additional_json = _parse_additional_json(dir_name) - # for key, _ in additional_json.items(): - # if key == "processed_critic2": - # critic2["processed"] = additional_json["processed_critic2"] - # elif key == "cpreport": - # critic2["cp"] = additional_json["cpreport"] - # elif key == "YT": - # critic2["yt"] = additional_json["yt"] - # elif key == "bonding": - # critic2["bonding"] = additional_json["bonding"] - # elif key == "solvent_data": - # custom_smd = additional_json["solvent_data"] - - # orig_inputs = ( - # CalculationInput.from_qcinput(_parse_orig_inputs(dir_name)) - # if _parse_orig_inputs(dir_name) - # else {} - # ) - - # dir_name = get_uri(dir_name) # convert to full path doc = cls.from_structure( meta_structure=calc_doc.output.structure, From e13adb23173c0cd09262dc6f76307ff0933ce5e7 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Fri, 13 Sep 2024 07:42:11 -0600 Subject: [PATCH 147/203] minor schema changes --- src/atomate2/jdftx/run.py | 1 + src/atomate2/jdftx/schemas/task.py | 1 - 2 files changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index d87a513dfd..a95a98c401 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -6,6 +6,7 @@ from custodian.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum + from atomate2 import SETTINGS from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 0fb2f42ec9..4a805da960 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -10,7 +10,6 @@ from emmet.core.structure import StructureMetadata from monty.serialization import loadfn from pydantic import BaseModel, Field -from pymatgen.core import Structure from atomate2.jdftx.schemas.calculation import ( Calculation, From 55625358373078bf00c067457e3b7280b256d442 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Fri, 13 Sep 2024 09:36:48 -0600 Subject: [PATCH 148/203] set default filenames in files.py --- src/atomate2/jdftx/files.py | 5 +++++ src/atomate2/jdftx/schemas/task.py | 5 +++-- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index 30928c0532..802c13e85c 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -1,3 +1,4 @@ +"""File operations and default JDFTx file names""" import logging # if TYPE_CHECKING: @@ -9,6 +10,10 @@ logger = logging.getLogger(__name__) +FILE_NAMES = { + "in": "init.in", + "out": "jdftx.out" +} def write_jdftx_input_set( structure: Structure, diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 4a805da960..dd336742d0 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -17,6 +17,7 @@ CalculationOutput, ) from atomate2.jdftx.schemas.enums import CalcType, JDFTxStatus, TaskType +from atomate2.jdftx.files import FILE_NAMES from atomate2.utils.datetime import datetime_str __author__ = "Cooper Tezak " @@ -110,8 +111,8 @@ def from_directory( dir_name = Path(dir_name) calc_doc = Calculation.from_files( dir_name=dir_name, - jdftxinput_file="inputs.in", - jdftxoutput_file="output.out", + jdftxinput_file=FILE_NAMES["in"], + jdftxoutput_file=FILE_NAMES["out"], ) doc = cls.from_structure( From 5a19daa7690b027851ed63ceef23c2b9dfccb8d4 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 13 Sep 2024 15:40:55 -0600 Subject: [PATCH 149/203] pre-commit adjustments --- src/atomate2/jdftx/io/jminsettings.py | 120 +++++++++++++++----------- 1 file changed, 72 insertions(+), 48 deletions(-) diff --git a/src/atomate2/jdftx/io/jminsettings.py b/src/atomate2/jdftx/io/jminsettings.py index 6e5e1beff3..05809830da 100644 --- a/src/atomate2/jdftx/io/jminsettings.py +++ b/src/atomate2/jdftx/io/jminsettings.py @@ -1,4 +1,4 @@ -""" Store generic minimization settings read from a JDFTx out file. +"""Store generic minimization settings read from a JDFTx out file. This module contains the JMinSettings class for storing generic minimization and mutants for storing specific minimization settings read from a JDFTx out @@ -6,12 +6,11 @@ """ from dataclasses import dataclass -from typing import Callable, Optional, Union @dataclass class JMinSettings: - """ Store generic minimization settings read from a JDFTx out file. + """Store generic minimization settings read from a JDFTx out file. Store generic minimization settings read from a JDFTx out file. """ @@ -54,52 +53,77 @@ def __init__( wolfegradient: float = None, fdtest: bool = None, maxthreshold: bool = None, - ): - self.dirupdatescheme = self._assign_type(dirupdatescheme, str) - self.linminmethod = self._assign_type(linminmethod, str) - self.niterations = self._assign_type(niterations, int) - self.history = self._assign_type(history, int) - self.knormthreshold = self._assign_type(knormthreshold, float) - self.energydiffthreshold = self._assign_type(energydiffthreshold, float) - self.nenergydiff = self._assign_type(nenergydiff, int) - self.alphatstart = self._assign_type(alphatstart, float) - self.alphatmin = self._assign_type(alphatmin, float) - self.updateteststepsize = self._assign_type(updateteststepsize, bool) - self.alphatreducefactor = self._assign_type(alphatreducefactor, float) - self.alphatincreasefactor = self._assign_type(alphatincreasefactor, float) - self.nalphaadjustmax = self._assign_type(nalphaadjustmax, int) - self.wolfeenergy = self._assign_type(wolfeenergy, float) - self.wolfegradient = self._assign_type(wolfegradient, float) - self.fdtest = self._assign_type(fdtest, bool) - self.maxthreshold = self._assign_type(maxthreshold, bool) - - def _assign_type( - self, val: Optional[str], val_type: Callable[[str], Union[float, int, str]] - ) -> Optional[Union[float, int, str]]: - """ Assign the type of the value. - - Assign the type of the value. + ) -> None: + """Initialize a generic JMInSettings class. Parameters ---------- - val: Optional[str] - The value to assign the type to - val_type: Callable[[str], Union[float, int, str]] - The type to assign to the value - - Returns - ------- - Optional[Union[float, int, str]] - The value with the assigned type + dirupdatescheme : str + The direction update scheme used in the minimization. + linminmethod : str + The line minimization method used in the minimization. + niterations : int + The number of iterations used in the minimization. + history : int + The number of previous steps used in the minimization. + knormthreshold : float + The threshold for the norm of the gradient. + energydiffthreshold : float + The threshold for the energy difference. + nenergydiff : int + The number of energy differences. + alphatstart : float + The starting step size. + alphatmin : float + The minimum step size. + updateteststepsize : bool + Whether to update the step size. + alphatreducefactor : float + The factor by which to reduce the step size. + alphatincreasefactor : float + The factor by which to increase the step size. + nalphaadjustmax : int + The maximum number of step size adjustments. + wolfeenergy : float + The energy Wolfe condition. + wolfegradient : float + The gradient Wolfe condition. + fdtest : bool + Whether to use finite difference testing. + maxthreshold : bool + Whether to use the maximum threshold. """ - if val is None: - return None - return val_type(val) + # pre-commit was not a fan of the _assign_type method + self.dirupdatescheme = None if dirupdatescheme is None else str(dirupdatescheme) + self.linminmethod = None if linminmethod is None else str(linminmethod) + self.niterations = None if niterations is None else int(niterations) + self.history = None if history is None else int(history) + self.knormthreshold = None if knormthreshold is None else float(knormthreshold) + self.energydiffthreshold = ( + None if energydiffthreshold is None else float(energydiffthreshold) + ) + self.nenergydiff = None if nenergydiff is None else int(nenergydiff) + self.alphatstart = None if alphatstart is None else float(alphatstart) + self.alphatmin = None if alphatmin is None else float(alphatmin) + self.updateteststepsize = ( + None if updateteststepsize is None else bool(updateteststepsize) + ) + self.alphatreducefactor = ( + None if alphatreducefactor is None else float(alphatreducefactor) + ) + self.alphatincreasefactor = ( + None if alphatincreasefactor is None else float(alphatincreasefactor) + ) + self.nalphaadjustmax = None if nalphaadjustmax is None else int(nalphaadjustmax) + self.wolfeenergy = None if wolfeenergy is None else float(wolfeenergy) + self.wolfegradient = None if wolfegradient is None else float(wolfegradient) + self.fdtest = None if fdtest is None else bool(fdtest) + self.maxthreshold = None if maxthreshold is None else bool(maxthreshold) @dataclass class JMinSettingsElectronic(JMinSettings): - """ JMInSettings mutant for electronic minimization settings. + """JMInSettings mutant for electronic minimization settings. A class for storing electronic minimization settings read from a JDFTx out file. @@ -126,7 +150,7 @@ def __init__( wolfegradient: float = None, fdtest: bool = None, maxthreshold: bool = None, - ): + ) -> None: super().__init__( dirupdatescheme=dirupdatescheme, linminmethod=linminmethod, @@ -150,7 +174,7 @@ def __init__( @dataclass class JMinSettingsFluid(JMinSettings): - """ JMInSettings mutant for fluid minimization settings. + """JMInSettings mutant for fluid minimization settings. A class for storing fluid minimization settings read from a JDFTx out file. @@ -177,7 +201,7 @@ def __init__( wolfegradient: float = None, fdtest: bool = None, maxthreshold: bool = None, - ): + ) -> None: super().__init__( dirupdatescheme=dirupdatescheme, linminmethod=linminmethod, @@ -201,7 +225,7 @@ def __init__( @dataclass class JMinSettingsLattice(JMinSettings): - """ JMInSettings mutant for lattice minimization settings. + """JMInSettings mutant for lattice minimization settings. A class for storing lattice minimization settings read from a JDFTx out file. @@ -228,7 +252,7 @@ def __init__( wolfegradient: float = None, fdtest: bool = None, maxthreshold: bool = None, - ): + ) -> None: super().__init__( dirupdatescheme=dirupdatescheme, linminmethod=linminmethod, @@ -252,7 +276,7 @@ def __init__( @dataclass class JMinSettingsIonic(JMinSettings): - """ JMInSettings mutant for ionic minimization settings. + """JMInSettings mutant for ionic minimization settings. A class for storing ionic minimization settings read from a JDFTx out file. @@ -279,7 +303,7 @@ def __init__( wolfegradient: float = None, fdtest: bool = None, maxthreshold: bool = None, - ): + ) -> None: super().__init__( dirupdatescheme=dirupdatescheme, linminmethod=linminmethod, From bda9b212537217ab23cd500b871c111aa486f9e3 Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 13 Sep 2024 18:40:47 -0600 Subject: [PATCH 150/203] Partial satisfaction of pre-commit --- src/atomate2/jdftx/io/jdftxoutfile.py | 82 +++++++++++++-------- src/atomate2/jdftx/io/jdftxoutfileslice.py | 83 ++++++++++++---------- tests/jdftx/io/example_files/infile_dict | 1 + tests/jdftx/io/example_files/str_dict_jif | 2 +- tests/jdftx/io/test_jdftxinfile.py | 7 +- tests/jdftx/io/test_jdftxinfile_tags.py | 4 +- tests/jdftx/io/test_jdftxoutfile.py | 50 ++++++------- 7 files changed, 132 insertions(+), 97 deletions(-) create mode 100644 tests/jdftx/io/example_files/infile_dict diff --git a/src/atomate2/jdftx/io/jdftxoutfile.py b/src/atomate2/jdftx/io/jdftxoutfile.py index 5a77393433..afcfbf768e 100644 --- a/src/atomate2/jdftx/io/jdftxoutfile.py +++ b/src/atomate2/jdftx/io/jdftxoutfile.py @@ -1,7 +1,10 @@ +from __future__ import annotations from dataclasses import dataclass, field from functools import wraps from pathlib import Path from typing import List, Optional +import numpy as np + from monty.io import zopen @@ -113,21 +116,43 @@ class JDFTXOutfile(JDFTXOutfileSlice): A class to read and process a JDFTx out file """ - slices: List[JDFTXOutfileSlice] = field(default_factory=list) - ##### prefix: str = None + slices: list[JDFTXOutfileSlice] = field(default_factory=list) jstrucs: JOutStructures = None - jsettings_fluid: JMinSettingsFluid = None - jsettings_electronic: JMinSettingsElectronic = None - jsettings_lattice: JMinSettingsLattice = None - jsettings_ionic: JMinSettingsIonic = None + jsettings_fluid: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None + jsettings_electronic: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None + jsettings_lattice: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None + jsettings_ionic: ( + JMinSettingsFluid + | JMinSettingsElectronic + | JMinSettingsLattice + | JMinSettingsIonic + ) = None xc_func: str = None - lattice_initial: list[list[float]] = None - lattice_final: list[list[float]] = None - lattice: list[list[float]] = None + # lattice_initial: list[list[float]] = None + # lattice_final: list[list[float]] = None + # lattice: list[list[float]] = None + lattice_initial: np.ndarray = None + lattice_final: np.ndarray = None + lattice: np.ndarray = None a: float = None b: float = None c: float = None @@ -139,24 +164,24 @@ class JDFTXOutfile(JDFTXOutfileSlice): # grouping fields related to electronic parameters. # Used by the get_electronic_output() method _electronic_output = [ - "EFermi", - "Egap", - "Emin", - "Emax", - "HOMO", - "LUMO", - "HOMO_filling", - "LUMO_filling", + "efermi", + "egap", + "emin", + "emax", + "homo", + "lumo", + "homo_filling", + "lumo_filling", "is_metal", ] - EFermi: float = None - Egap: float = None - Emin: float = None - Emax: float = None - HOMO: float = None - LUMO: float = None - HOMO_filling: float = None - LUMO_filling: float = None + efermi: float = None + egap: float = None + emin: float = None + emax: float = None + homo: float = None + lumo: float = None + homo_filling: float = None + lumo_filling: float = None is_metal: bool = None etype: str = None @@ -181,17 +206,18 @@ class JDFTXOutfile(JDFTXOutfileSlice): atom_elements_int: list = None atom_types: list = None spintype: str = None - Nspin: int = None - Nat: int = None + nspin: int = None + nat: int = None atom_coords_initial: list[list[float]] = None atom_coords_final: list[list[float]] = None atom_coords: list[list[float]] = None has_solvation: bool = False fluid: str = None + is_gc: bool = None @classmethod - def from_file(cls, file_path: str): + def from_file(cls, file_path: str) -> JDFTXOutfile: texts = read_outfile_slices(file_path) slices = [] for text in texts: diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py index ddd2fd159b..f89142d539 100644 --- a/src/atomate2/jdftx/io/jdftxoutfileslice.py +++ b/src/atomate2/jdftx/io/jdftxoutfileslice.py @@ -9,7 +9,6 @@ import math from dataclasses import dataclass -from typing import Type import numpy as np from pymatgen.core import Structure @@ -86,9 +85,12 @@ class JDFTXOutfileSlice(ClassPrintFormatter): xc_func: str = None - lattice_initial: list[list[float]] = None - lattice_final: list[list[float]] = None - lattice: list[list[float]] = None + # lattice_initial: list[list[float]] = None + # lattice_final: list[list[float]] = None + # lattice: list[list[float]] = None + lattice_initial: np.ndarray = None + lattice_final: np.ndarray = None + lattice: np.ndarray = None a: float = None b: float = None c: float = None @@ -142,18 +144,15 @@ class JDFTXOutfileSlice(ClassPrintFormatter): atom_elements_int: list = None atom_types: list = None spintype: str = None - Nspin: int = None - Nat: int = None + nspin: int = None + nat: int = None atom_coords_initial: list[list[float]] = None atom_coords_final: list[list[float]] = None atom_coords: list[list[float]] = None - lattice_initial: np.ndarray = None - lattice_final: np.ndarray = None - lattice: np.ndarray = None - has_solvation: bool = False fluid: str = None + is_gc: bool = None @property def t_s(self) -> float: @@ -227,10 +226,10 @@ def from_out_slice(cls, text: list[str]) -> JDFTXOutfileSlice: instance._set_geomopt_vars(text) instance._set_jstrucs(text) instance.prefix = instance._get_prefix(text) - spintype, Nspin = instance._get_spinvars(text) + spintype, nspin = instance._get_spinvars(text) instance.xc_func = instance._get_xc_func(text) instance.spintype = spintype - instance.Nspin = Nspin + instance.nspin = nspin broadening_type, broadening = instance._get_broadeningvars(text) instance.broadening_type = broadening_type instance.broadening = broadening @@ -300,9 +299,9 @@ def _get_prefix(self, text: list[str]) -> str: return prefix def _get_spinvars(self, text: list[str]) -> tuple[str, int]: - """Set spintype and Nspin from out file text for instance. + """Set spintype and nspin from out file text for instance. - Set spintype and Nspin from out file text for instance. + Set spintype and nspin from out file text for instance. Parameters ---------- @@ -313,19 +312,19 @@ def _get_spinvars(self, text: list[str]) -> tuple[str, int]: ------- spintype: str type of spin in calculation - Nspin: int + nspin: int number of spin types in calculation """ line = find_key("spintype ", text) spintype = text[line].split()[1] if spintype == "no-spin": spintype = None - Nspin = 1 + nspin = 1 elif spintype == "z-spin": - Nspin = 2 + nspin = 2 else: raise NotImplementedError("have not considered this spin yet") - return spintype, Nspin + return spintype, nspin def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]: """Get broadening type and value from out file text. @@ -658,7 +657,7 @@ def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: settings_dict = {} for line in lines: line_text_list = text[line].strip().split() - key = line_text_list[0] + key = line_text_list[0].lower() value = line_text_list[1] settings_dict[key] = value return settings_dict @@ -666,7 +665,7 @@ def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: def _get_settings_object( self, text: list[str], - settings_class: Type[ + settings_class: type[ JMinSettingsElectronic | JMinSettingsFluid | JMinSettingsIonic @@ -695,11 +694,7 @@ def _get_settings_object( settings object """ settings_dict = self._create_settings_dict(text, settings_class.start_flag) - if len(settings_dict): - settings_obj = settings_class(**settings_dict) - else: - settings_obj = None - return settings_obj + return settings_class(**settings_dict) if len(settings_dict) else None def _set_min_settings(self, text: list[str]) -> None: """Set the settings objects from the out file text. @@ -762,14 +757,14 @@ def _set_orb_fillings(self) -> None: Calculate and set homo and lumo fillings """ if self.broadening_type is not None: - self.homo_filling = (2 / self.Nspin) * self.calculate_filling( + self.homo_filling = (2 / self.nspin) * self.calculate_filling( self.broadening_type, self.broadening, self.homo, self.efermi ) - self.lumo_filling = (2 / self.Nspin) * self.calculate_filling( + self.lumo_filling = (2 / self.nspin) * self.calculate_filling( self.broadening_type, self.broadening, self.lumo, self.efermi ) else: - self.homo_filling = 2 / self.Nspin + self.homo_filling = 2 / self.nspin self.lumo_filling = 0 def _set_fluid( @@ -789,7 +784,7 @@ def _set_fluid( if self.fluid == "None": self.fluid = None - def _set_total_electrons(self, text: str) -> None: + def _set_total_electrons(self, text: list[str]) -> None: """Set the total_Electrons class variable. Set the total_electrons class variable. @@ -852,7 +847,7 @@ def _set_atom_vars(self, text: list[str]) -> None: self.atom_types = atom_types line = find_key("# Ionic positions in", text) + 1 coords = np.array( - [text[i].split()[2:5] for i in range(line, line + self.Nat)], dtype=float + [text[i].split()[2:5] for i in range(line, line + self.nat)], dtype=float ) self.atom_coords_final = coords self.atom_coords = self.atom_coords_final.copy() @@ -873,7 +868,7 @@ def _set_lattice_vars(self, text: list[str]) -> None: self.a, self.b, self.c = np.sum(self.lattice**2, axis=1) ** 0.5 def _set_ecomponents(self, text: list[str]) -> None: - """Set the energy components dictionary + """Set the energy components dictionary. Set the energy components dictionary from the out file text. @@ -912,8 +907,9 @@ def calculate_filling( filling: float filling at the eigenvalue """ - # most broadening implementations do not have the denominator factor of 2, but JDFTx does currently - # remove if use this for other code outfile reading + # most broadening implementations do not have the denominator factor + # of 2, but JDFTx does currently. + # Remove if use this for other code outfile reading x = (eig - efermi) / (2.0 * broadening) if broadening_type == "Fermi": filling = 0.5 * (1 - np.tanh(x)) @@ -942,11 +938,11 @@ def _determine_is_metal(self) -> bool: is_metal: bool True if system is metallic """ - TOL_PARTIAL = 0.01 + tol_partial = 0.01 is_metal = True if ( - self.homo_filling / (2 / self.Nspin) > (1 - TOL_PARTIAL) - and self.lumo_filling / (2 / self.Nspin) < TOL_PARTIAL + self.homo_filling / (2 / self.nspin) > (1 - tol_partial) + and self.lumo_filling / (2 / self.nspin) < tol_partial ): is_metal = False return is_metal @@ -963,11 +959,24 @@ def check_solvation(self) -> bool: """ return self.fluid is not None - def write(self): + def write(self) -> NotImplementedError: + """Return an error. + + Return an error. (pre-commit needs a docustring here) + """ # don't need a write method since will never do that return NotImplementedError("There is no need to write a JDFTx out file") def to_dict(self) -> dict: + """Convert dataclass to dictionary representation. + + Convert dataclass to dictionary representation. + + Returns + ------- + dict + JDFTXOutfileSlice in dictionary format + """ # convert dataclass to dictionary representation dct = {} for field in self.__dataclass_fields__: diff --git a/tests/jdftx/io/example_files/infile_dict b/tests/jdftx/io/example_files/infile_dict new file mode 100644 index 0000000000..80b224d6e5 --- /dev/null +++ b/tests/jdftx/io/example_files/infile_dict @@ -0,0 +1 @@ +{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'End': {'Dtot': True, 'BoundCharge': True, 'State': True, 'Forces': True, 'Ecomponents': True, 'VfluidTot': True, 'ElecDensity': True, 'KEdensity': True, 'EigStats': True, 'BandEigs': True, 'DOS': True}}], '@module': 'atomate2.jdftx.io.jdftxinfile', '@class': 'JDFTXInfile'} \ No newline at end of file diff --git a/tests/jdftx/io/example_files/str_dict_jif b/tests/jdftx/io/example_files/str_dict_jif index a0b36ca706..30f1ded91a 100644 --- a/tests/jdftx/io/example_files/str_dict_jif +++ b/tests/jdftx/io/example_files/str_dict_jif @@ -1 +1 @@ -{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'freq': 'End', 'var': 'Dtot'}, {'freq': 'End', 'var': 'BoundCharge'}, {'freq': 'End', 'var': 'State'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}, {'freq': 'End', 'var': 'VfluidTot'}, {'freq': 'End', 'var': 'ElecDensity'}, {'freq': 'End', 'var': 'KEdensity'}, {'freq': 'End', 'var': 'EigStats'}, {'freq': 'End', 'var': 'BandEigs'}, {'freq': 'End', 'var': 'DOS'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}], '@module': 'atomate2.jdftx.io.JDFTXInfile', '@class': 'JDFTXInfile'} +{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'freq': 'End', 'var': 'Dtot'}, {'freq': 'End', 'var': 'BoundCharge'}, {'freq': 'End', 'var': 'State'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}, {'freq': 'End', 'var': 'VfluidTot'}, {'freq': 'End', 'var': 'ElecDensity'}, {'freq': 'End', 'var': 'KEdensity'}, {'freq': 'End', 'var': 'EigStats'}, {'freq': 'End', 'var': 'BandEigs'}, {'freq': 'End', 'var': 'DOS'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}]} diff --git a/tests/jdftx/io/test_jdftxinfile.py b/tests/jdftx/io/test_jdftxinfile.py index 311539c73a..8c23d4877d 100644 --- a/tests/jdftx/io/test_jdftxinfile.py +++ b/tests/jdftx/io/test_jdftxinfile.py @@ -42,16 +42,15 @@ def test_JDFTXInfile_knowns_simple(infile_fname: PathLike, knowns: dict): @pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) def test_JDFTXInfile_self_consistency(infile_fname: PathLike): - # TODO: jif2 is saving latt-move-scale as a list of float instead of dict, figure out why jif = JDFTXInfile.from_file(infile_fname) dict_jif = jif.as_dict() - # Commenting out this infile because the values are saved in a weird way - # jif2 = JDFTXInfile.from_dict(dict_jif) + # # Commenting out tests with jif2 due to the list representation asserted + jif2 = JDFTXInfile.get_dict_representation(JDFTXInfile.from_dict(dict_jif)) jif3 = JDFTXInfile.from_str(str(jif)) tmp_fname = ex_files_dir / "tmp.in" jif.write_file(tmp_fname) jif4 = JDFTXInfile.from_file(tmp_fname) - jifs = [jif, jif3, jif4] + jifs = [jif, jif2, jif3, jif4] for i in range(len(jifs)): for j in range(i+1, len(jifs)): print(f"{i}, {j}") diff --git a/tests/jdftx/io/test_jdftxinfile_tags.py b/tests/jdftx/io/test_jdftxinfile_tags.py index fb9f2f0e57..fdb651bd0e 100644 --- a/tests/jdftx/io/test_jdftxinfile_tags.py +++ b/tests/jdftx/io/test_jdftxinfile_tags.py @@ -1,6 +1,6 @@ # import pytest -from atomate2.jdftx.io.JDFTXInfile_master_format import * -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from atomate2.jdftx.io.jdftxinfile_master_format import * +from atomate2.jdftx.io.jdftxinfile import JDFTXInfile from pathlib import Path import os diff --git a/tests/jdftx/io/test_jdftxoutfile.py b/tests/jdftx/io/test_jdftxoutfile.py index eaa1830031..ca10272f25 100644 --- a/tests/jdftx/io/test_jdftxoutfile.py +++ b/tests/jdftx/io/test_jdftxoutfile.py @@ -29,8 +29,8 @@ "is_metal": True, "fluid": None, "total_electrons": 288.0, - "Nbands": 174, - "Nat": 16, + "nbands": 174, + "nat": 16, "F": -1940.762261217305650 * Ha_to_eV, "TS": -0.0001776512106456 * Ha_to_eV, "Etot": -1940.7624388685162558 * Ha_to_eV, @@ -64,8 +64,8 @@ "is_metal": True, "fluid": None, "total_electrons": 64.0, - "Nbands": 42, - "Nat": 8, + "nbands": 42, + "nat": 8, "F": -246.5310423967243025 * Ha_to_eV, "TS": 0.0003221374940495 * Ha_to_eV, "Etot": -246.5307202592302644 * Ha_to_eV, @@ -98,8 +98,8 @@ "is_metal": False, # Oh god oh god oh god "fluid": "LinearPCM", "total_electrons": 325.541406, - "Nbands": 195, - "Nat": 41, + "nbands": 195, + "nat": 41, "F": -1120.9154606162035179 * Ha_to_eV, "TS": 0.0014609776617570 * Ha_to_eV, "Etot": -1120.9139996385417817 * Ha_to_eV, @@ -126,7 +126,7 @@ def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): # filename = ex_files_dir / Path("jdftx.out") jout = JDFTXOutfile.from_file(filename) - assert jout.Nspin == known["Nspin"] + assert jout.nspin == known["Nspin"] assert jout.spintype == known["spintype"] assert jout.broadening_type == known["broadening_type"] assert jout.broadening == approx(known["broadening"]) @@ -137,20 +137,20 @@ def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): assert jout.fftgrid[i] == known["fftgrid"][i] for i in range(3): assert jout.kgrid[i] == known["kgrid"][i] - assert jout.Emin == approx(known["Emin"]) - assert approx(known["HOMO"]) == jout.HOMO - assert jout.EFermi == approx(known["EFermi"]) - assert approx(known["LUMO"]) == jout.LUMO - assert jout.Emax == approx(known["Emax"]) - assert jout.Egap == approx(known["Egap"]) + assert jout.emin == approx(known["Emin"]) + assert approx(known["HOMO"]) == jout.homo + assert jout.efermi == approx(known["EFermi"]) + assert approx(known["LUMO"]) == jout.lumo + assert jout.emax == approx(known["Emax"]) + assert jout.egap == approx(known["Egap"]) # TODO: filling tests # assert jout.HOMO_filling == approx(None) # assert jout.LUMO_filling == approx(None) assert jout.is_metal == known["is_metal"] assert jout.fluid == known["fluid"] assert jout.total_electrons == approx(known["total_electrons"]) - assert jout.Nbands == known["Nbands"] - assert jout.Nat == known["Nat"] + assert jout.nbands == known["nbands"] + assert jout.nat == known["nat"] for listlike in ( jout.atom_coords, jout.atom_coords_final, @@ -158,16 +158,16 @@ def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): jout.atom_elements, jout.atom_elements_int, ): - assert len(listlike) == known["Nat"] - assert jout.Ecomponents["F"] == approx(known["F"]) - assert jout.Ecomponents["TS"] == approx(known["TS"]) - assert jout.Ecomponents["Etot"] == approx(known["Etot"]) - assert jout.Ecomponents["KE"] == approx(known["KE"]) - assert jout.Ecomponents["Exc"] == approx(known["Exc"]) - assert jout.Ecomponents["Enl"] == approx(known["Enl"]) - assert jout.Ecomponents["Eloc"] == approx(known["Eloc"]) - assert jout.Ecomponents["EH"] == approx(known["EH"]) - assert jout.Ecomponents["Eewald"] == approx(known["Eewald"]) + assert len(listlike) == known["nat"] + assert jout.ecomponents["F"] == approx(known["F"]) + assert jout.ecomponents["TS"] == approx(known["TS"]) + assert jout.ecomponents["Etot"] == approx(known["Etot"]) + assert jout.ecomponents["KE"] == approx(known["KE"]) + assert jout.ecomponents["Exc"] == approx(known["Exc"]) + assert jout.ecomponents["Enl"] == approx(known["Enl"]) + assert jout.ecomponents["Eloc"] == approx(known["Eloc"]) + assert jout.ecomponents["EH"] == approx(known["EH"]) + assert jout.ecomponents["Eewald"] == approx(known["Eewald"]) assert len(jout.slices) == known["nSlices"] assert jout.t_s == approx(known["t_s"]) assert jout.jstrucs.iter_type == known["iter_type"] From 021b9f2690da7f5e3d00415cc20b23815fd42c2e Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 13 Sep 2024 18:34:38 -0700 Subject: [PATCH 151/203] fixed FILE_NAMES sircular import by moving from files to sets/base.py --- src/atomate2/jdftx/files.py | 4 ---- src/atomate2/jdftx/sets/base.py | 9 +++++++-- 2 files changed, 7 insertions(+), 6 deletions(-) diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index 802c13e85c..20ffff2249 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -10,10 +10,6 @@ logger = logging.getLogger(__name__) -FILE_NAMES = { - "in": "init.in", - "out": "jdftx.out" -} def write_jdftx_input_set( structure: Structure, diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index ae73c05e7a..b06b4fada0 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -11,7 +11,7 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet -from atomate2.jdftx.io.JDFTXInfile import ( # TODO update this to the pymatgen module +from atomate2.jdftx.io.jdftxinfile import ( # TODO update this to the pymatgen module JDFTXInfile, JDFTXStructure, ) @@ -22,6 +22,10 @@ _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") +FILE_NAMES = { + "in": "init.in", + "out": "jdftx.out" +} class JdftxInputSet(InputSet): """ @@ -40,7 +44,7 @@ def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> N def write_input( self, directory: str | Path, - infile: PathLike = "inputs.in", # TODO I don't think this should be optional + infile: PathLike = FILE_NAMES["in"], make_dir: bool = True, overwrite: bool = True, ) -> None: @@ -122,6 +126,7 @@ def get_input_set( """ jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings + print(jdftxinputs) jdftxinput = JDFTXInfile.from_dict(jdftxinputs) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) From 9036156986f63970d2d23f98bed61e3828b9f2ed Mon Sep 17 00:00:00 2001 From: benrich37 <76569522+benrich37@users.noreply.github.com> Date: Fri, 13 Sep 2024 19:42:46 -0600 Subject: [PATCH 152/203] Incomplete import --- src/atomate2/jdftx/io/jdftxinfile_ref_options.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py index 354279a594..e1c65a86dd 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py +++ b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py @@ -1,4 +1,4 @@ -from jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer +from atomate2.jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer func_options = [ From e320a450e8c4f823c9409a17c574d60f1baef525 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Mon, 16 Sep 2024 15:54:33 -0600 Subject: [PATCH 153/203] working on vasp sets bc cp2k not working --- tests/jdftx/conftest.py | 105 ++++++++++++++++++++++++++++++++++ tests/jdftx/jobs/test_core.py | 20 +++++++ 2 files changed, 125 insertions(+) create mode 100644 tests/jdftx/conftest.py create mode 100644 tests/jdftx/jobs/test_core.py diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py new file mode 100644 index 0000000000..2b7d666f57 --- /dev/null +++ b/tests/jdftx/conftest.py @@ -0,0 +1,105 @@ +from __future__ import annotations + +import logging +from pathlib import Path +from typing import TYPE_CHECKING, Literal +import pytest +from monty.io import zopen +from monty.os.path import zpath as monty_zpath + +if TYPE_CHECKING: + from collections.abc import Sequence + +logger = logging.getLogger("atomate2") + +_JFILES = "init.in" +_REF_PATHS = {} +_FAKE_RUN_JDFTX_KWARGS = {} + +def zpath(path: str | Path) -> Path: + return Path(monty_zpath(str(path))) + +@pytest.fixture(scope="session") +def jdftx_test_dir(test_dir): + return test_dir / "jdftx" +# tests/test_data/jdftx + +@pytest.fixture +def mock_jdftx(monkeypatch, jdftx_test_dir): + + import atomate2.jdftx.jobs.base + import atomate2.jdftx.run + from atomate2.jdftx.sets.base import JdftxInputGenerator + + def _run(ref_paths, fake_run_jdftx_kwargs=None): + if fake_run_jdftx_kwargs is None: + fake_run_jdftx_kwargs = {} + + _REF_PATHS.update(ref_paths) + _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs) + + def mock_run_jdftx(*args, **kwargs): + from jobflow import CURRENT_JOB #attributes: jobflow.Job and jobflow.JobStore + + name = CURRENT_JOB.job.name + ref_path = jdftx_test_dir / _REF_PATHS[name] + fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS.get(name, {})) + + get_input_set_orig = JdftxInputGenerator.get_input_set + + def mock_get_input_set(self, *args, **kwargs): + return get_input_set_orig(self, *args, **kwargs) + + monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) + monkeypatch.setattr(atomate2.jdftx.jobs.base, "run_jdftx", mock_run_jdftx) + monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) + + yield _run + + monkeypatch.undo() + _REF_PATHS.clear() + _FAKE_RUN_JDFTX_KWARGS.clear() + + +def fake_run_jdftx( + ref_path: str | Path, + input_settings: Sequence[str] = (), + check_inputs: Sequence[Literal["init.in"]] = _JFILES, +) -> None: + + logger.info("Running fake JDFTx.") + ref_path = Path(ref_path) + + if "init.in" in check_inputs: + check_input(ref_path, input_settings) + + logger.info("Verified inputs successfully") + + +@pytest.fixture +def check_input(): + from atomate2.jdftx.io.inputs import JdftxInput + + def _check_input(ref_path, input_settings: Sequence[str] = (),): + ref_input = JdftxInput.from_file(ref_path / "inputs" / "init.in") + user_input = JdftxInput.from_file(zpath("init.in")) + # user_input.verbosity(verbosity=False) + # ref_input.verbosity(verbosity=False) + # user_string = " ".join(user_input.get_str().lower().split()) + # user_hash = md5(user_string.encode("utf-8")).hexdigest() + + # ref_string = " ".join(ref_input.get_str().lower().split()) + # ref_hash = md5(ref_string.encode("utf-8")).hexdigest() + +# if ref_hash != user_hash: + # raise ValueError("Cp2k Inputs do not match!") + + return _check_input + +def copy_cp2k_outputs(ref_path: str | Path): + import shutil + + output_path = ref_path / "outputs" + for output_file in output_path.iterdir(): + if output_file.is_file(): + shutil.copy(output_file, ".") diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py new file mode 100644 index 0000000000..08aa3d09be --- /dev/null +++ b/tests/jdftx/jobs/test_core.py @@ -0,0 +1,20 @@ +import pytest + +def test_static_maker(mock_jdftx, si_structure): + import os + + from atomate2.jdftx.jobs.core import RelaxMaker + from atomate2.jdftx.sets.core import RelaxSetGenerator + + + ref_paths = {} + + fake_run_jdftx_kwargs = {} + + mock_jdftx(ref_paths, fake_run_jdftx_kwargs) #updates _REF_PATHS and _FAKE_RUN_JDFTX_KWARGS & monkeypatches + #run_jdftx and get_input_set + + maker = RelaxMaker(input_set_generator=RelaxSetGenerator()) + + job = maker.make(si_structure) + From 35793e2de2d319a0f8650353c5c4355b1542a538 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Mon, 16 Sep 2024 15:54:45 -0600 Subject: [PATCH 154/203] Working on tests so making changes to vasp and cp2k tests. --- src/atomate2/jdftx/files.py | 1 - .../jdftx/jobs/sample-move-later/test_run.py | 2 +- src/atomate2/jdftx/sets/core.py | 4 +- src/atomate2/jdftx/sets/inputs.in | 1 - tests/cp2k/conftest.py | 16 +- tests/cp2k/jobs/output.txt | 291 ++++++++++++++++ .../jdftx/default_test/inputs/init.in | 27 ++ .../jdftx/default_test/outputs/jdftx.out | 322 ++++++++++++++++++ tests/vasp/conftest.py | 3 + 9 files changed, 657 insertions(+), 10 deletions(-) delete mode 100644 src/atomate2/jdftx/sets/inputs.in create mode 100644 tests/cp2k/jobs/output.txt create mode 100644 tests/test_data/jdftx/default_test/inputs/init.in create mode 100644 tests/test_data/jdftx/default_test/outputs/jdftx.out diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index 4e608f41fa..a3b7c624fc 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -6,7 +6,6 @@ from collections.abc import Sequence from pymatgen.core import Structure - from atomate2.jdftx.sets.base import JdftxInputGenerator logger = logging.getLogger(__name__) diff --git a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py index bb5a4d5a72..335886c514 100644 --- a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py +++ b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py @@ -5,7 +5,7 @@ stackprinter.set_excepthook(style='darkbg2') # if running from directory containing jobs.py for testing, can also use "from jobs import JDFTxJob" -from atomate2.jdftx.jobs.jobs import JDFTxJob +from custodian.jdftx.jobs import JDFTxJob # assumes running this script from directory containing already-generated input files # if input files are in a different directory, change "$PWD" below diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 3d6e81c13d..543986b3cd 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -16,7 +16,9 @@ @dataclass -class BEASTSetGenerator(JdftxInputGenerator): +class RelaxSetGenerator(JdftxInputGenerator): + """Class to generate JDFTx input sets that follow BEAST convention.""" + default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, diff --git a/src/atomate2/jdftx/sets/inputs.in b/src/atomate2/jdftx/sets/inputs.in deleted file mode 100644 index 8973423ea9..0000000000 --- a/src/atomate2/jdftx/sets/inputs.in +++ /dev/null @@ -1 +0,0 @@ -coords-type Cartesian diff --git a/tests/cp2k/conftest.py b/tests/cp2k/conftest.py index 31a1d012ce..b7443c13a4 100644 --- a/tests/cp2k/conftest.py +++ b/tests/cp2k/conftest.py @@ -17,7 +17,7 @@ _FAKE_RUN_CP2K_KWARGS = {} -@pytest.fixture(autouse=True) +@pytest.fixture(autouse=True) def patch_settings(monkeypatch, test_dir): settings = { "PMG_CP2K_DATA_DIR": Path(test_dir / "cp2k/data"), @@ -57,7 +57,7 @@ def cp2k_test_outputs(test_dir): @pytest.fixture -def mock_cp2k(monkeypatch, cp2k_test_dir): +def mock_cp2k(monkeypatch, cp2k_test_dir, check_input): """ This fixture allows one to mock (fake) running CP2K. @@ -105,9 +105,9 @@ def mock_run_cp2k(*args, **kwargs): name = CURRENT_JOB.job.name ref_path = cp2k_test_dir / _REF_PATHS[name] - fake_run_cp2k(ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {})) + fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {})) - get_input_set_orig = Cp2kInputGenerator.get_input_set + get_input_set_orig = Cp2kInputGenerator.get_input_set #doesn't call it, just assigns the method def mock_get_input_set(self, *args, **kwargs): return get_input_set_orig(self, *args, **kwargs) @@ -130,7 +130,7 @@ def _run(ref_paths, fake_run_cp2k_kwargs=None): _FAKE_RUN_CP2K_KWARGS.clear() -def fake_run_cp2k( +def fake_run_cp2k(check_input, ref_path: str | Path, input_settings: Sequence[str] = (), check_inputs: Sequence[Literal["cp2k.inp"]] = _VFILES, @@ -155,7 +155,7 @@ def fake_run_cp2k( ref_path = Path(ref_path) - if "incar" in check_inputs: + if "cp2k.inp" in check_inputs: check_input(ref_path, input_settings) logger.info("Verified inputs successfully") @@ -174,7 +174,11 @@ def check_input(): from pymatgen.io.cp2k.inputs import Cp2kInput def _check_input(ref_path, user_input: Cp2kInput): + logger.info("Entering _check_input") + logger.info("ref_path: %s", ref_path) + logger.info("user_input: %s", user_input) ref_input = Cp2kInput.from_file(ref_path / "inputs" / "cp2k.inp") + user_input.verbosity(verbosity=False) ref_input.verbosity(verbosity=False) user_string = " ".join(user_input.get_str().lower().split()) diff --git a/tests/cp2k/jobs/output.txt b/tests/cp2k/jobs/output.txt new file mode 100644 index 0000000000..7e4221e494 --- /dev/null +++ b/tests/cp2k/jobs/output.txt @@ -0,0 +1,291 @@ +/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/paramiko/pkey.py:100: CryptographyDeprecationWarning: TripleDES has been moved to cryptography.hazmat.decrepit.ciphers.algorithms.TripleDES and will be removed from this module in 48.0.0. + "cipher": algorithms.TripleDES, +/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/paramiko/transport.py:259: CryptographyDeprecationWarning: TripleDES has been moved to cryptography.hazmat.decrepit.ciphers.algorithms.TripleDES and will be removed from this module in 48.0.0. + "class": algorithms.TripleDES, +============================= test session starts ============================== +platform darwin -- Python 3.10.11, pytest-8.3.2, pluggy-1.5.0 +rootdir: /Users/sophi/envs/jobflow_py310/src/atomate2 +configfile: pyproject.toml +plugins: cov-5.0.0, nbmake-1.5.4, mock-3.14.0 +collected 1 item + +test_core.py /Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/pydantic/_internal/_fields.py:201: UserWarning: Field name "schema" in "TaskDocument" shadows an attribute in parent "StructureMetadata" + warnings.warn( +/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/pydantic/_internal/_fields.py:201: UserWarning: Field name "schema" in "TaskDocument" shadows an attribute in parent "MoleculeMetadata" + warnings.warn( +2024-09-16 14:07:39,980 INFO Started executing jobs locally +2024-09-16 14:07:40,041 INFO Starting job - static (e6f8546f-69d4-4f05-8db5-86135bec3657) +/Users/sophi/envs/jobflow_py310/src/pymatgen/src/pymatgen/io/cp2k/sets.py:225: UserWarning: As of 2022.1, kpoints not supported with OT. Defaulting to diagonalization + warnings.warn("As of 2022.1, kpoints not supported with OT. Defaulting to diagonalization") +2024-09-16 14:07:40,085 INFO Writing CP2K input set. +2024-09-16 14:07:40,087 INFO Running fake CP2K. +2024-09-16 14:07:40,087 INFO Entering _check_input +2024-09-16 14:07:40,087 INFO ref_path: /Users/sophi/envs/jobflow_py310/src/atomate2/tests/test_data/cp2k/Si_static_test +2024-09-16 14:07:40,087 INFO user_input: () +2024-09-16 14:07:40,090 INFO static failed with exception: +Traceback (most recent call last): + File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/managers/local.py", line 114, in _run_job + response = job.run(store=store) + File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/core/job.py", line 600, in run + response = function(*self.function_args, **self.function_kwargs) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/src/atomate2/cp2k/jobs/base.py", line 172, in make + run_cp2k(**self.run_cp2k_kwargs) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 108, in mock_run_cp2k + fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {})) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 159, in fake_run_cp2k + check_input(ref_path, input_settings) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 182, in _check_input + user_input.verbosity(verbosity=False) +AttributeError: 'tuple' object has no attribute 'verbosity' + +2024-09-16 14:07:40,090 INFO Finished executing jobs locally +F + +=================================== FAILURES =================================== +______________________________ test_static_maker _______________________________ + +tmp_path = PosixPath('/private/var/folders/90/bvygb0811zxdh75mht0vbwkm0000gn/T/pytest-of-sophi/pytest-16/test_static_maker0') +mock_cp2k = ._run at 0x2866169e0> +si_structure = Structure Summary +Lattice + abc : 3.86697465 3.86697465 3.86697465 + angles : 59.99999999999999 59.99999999999999 59....PeriodicSite: Si0 (Si) (1.116, 0.7893, 1.933) [0.25, 0.25, 0.25] +PeriodicSite: Si1 (Si) (0.0, 0.0, 0.0) [0.0, 0.0, 0.0] +basis_and_potential = {'basis_and_potential': {'Si': {'aux_basis': 'pFIT3', 'basis': 'DZVP-MOLOPT-SR-GTH', 'potential': 'GTH-PBE-q4'}}} + + def test_static_maker(tmp_path, mock_cp2k, si_structure, basis_and_potential): + import os + + from jobflow import run_locally + + from atomate2.cp2k.jobs.core import StaticMaker + from atomate2.cp2k.schemas.task import TaskDocument + from atomate2.cp2k.sets.core import StaticSetGenerator + + # mapping from job name to directory containing test files + ref_paths = {"static": "Si_static_test"} + + # settings passed to fake_run_cp2k; adjust these to check for certain input settings + fake_run_cp2k_kwargs = {} + + # automatically use fake CP2K + mock_cp2k(ref_paths, fake_run_cp2k_kwargs) + + # generate job + maker = StaticMaker( + input_set_generator=StaticSetGenerator(user_input_settings=basis_and_potential) + ) + job = maker.make(si_structure) + + # run the flow or job and ensure that it finished running successfully + os.chdir(tmp_path) +> responses = run_locally(job, create_folders=True, ensure_success=True) + +/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/jobs/test_core.py:30: +_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ + +flow = Flow(name='Flow', uuid='ed425058-0c5d-4e1f-8dd5-b4c7850ce038') +1. Job(name='static', uuid='e6f8546f-69d4-4f05-8db5-86135bec3657') +log = True, store = +create_folders = True +root_dir = PosixPath('/private/var/folders/90/bvygb0811zxdh75mht0vbwkm0000gn/T/pytest-of-sophi/pytest-16/test_static_maker0') +ensure_success = True, allow_external_references = False +raise_immediately = False + + def run_locally( + flow: jobflow.Flow | jobflow.Job | list[jobflow.Job], + log: bool = True, + store: jobflow.JobStore | None = None, + create_folders: bool = False, + root_dir: str | Path | None = None, + ensure_success: bool = False, + allow_external_references: bool = False, + raise_immediately: bool = False, + ) -> dict[str, dict[int, jobflow.Response]]: + """ + Run a :obj:`Job` or :obj:`Flow` locally. + + Parameters + ---------- + flow : Flow | Job | list[Job] + A job or flow. + log : bool + Whether to print log messages. + store : JobStore + A job store. If a job store is not specified then + :obj:`JobflowSettings.JOB_STORE` will be used. By default this is a maggma + ``MemoryStore`` but can be customised by setting the jobflow configuration file. + create_folders : bool + Whether to run each job in a new folder. + root_dir : str | Path | None + The root directory to run the jobs in or where to create new subfolders if + ``create_folders`` is True. If None then the current working + directory will be used. + ensure_success : bool + Raise an error if the flow was not executed successfully. + allow_external_references : bool + If False all the references to other outputs should be from other Jobs + of the Flow. + raise_immediately : bool + If True, raise an exception immediately if a job fails. If False, continue + running the flow and only raise an exception at the end if the flow did not + finish running successfully. + + Returns + ------- + dict[str, dict[int, Response]] + The responses of the jobs, as a dict of ``{uuid: {index: response}}``. + """ + from collections import defaultdict + from datetime import datetime, timezone + from pathlib import Path + from random import randint + + from monty.os import cd + + from jobflow import SETTINGS, initialize_logger + from jobflow.core.flow import get_flow + from jobflow.core.reference import OnMissing + + if store is None: + store = SETTINGS.JOB_STORE + + root_dir = Path.cwd() if root_dir is None else Path(root_dir).resolve() + root_dir.mkdir(exist_ok=True) + + store.connect() + + if log: + initialize_logger() + + flow = get_flow(flow, allow_external_references=allow_external_references) + + stopped_parents: set[str] = set() + errored: set[str] = set() + responses: dict[str, dict[int, jobflow.Response]] = defaultdict(dict) + stop_jobflow = False + + def _run_job(job: jobflow.Job, parents): + nonlocal stop_jobflow + + if stop_jobflow: + return None, True + + if len(set(parents).intersection(stopped_parents)) > 0: + # stop children has been called for one of the jobs' parents + logger.info( + f"{job.name} is a child of a job with stop_children=True, skipping..." + ) + stopped_parents.add(job.uuid) + return None, False + + if ( + len(set(parents).intersection(errored)) > 0 + and job.config.on_missing_references == OnMissing.ERROR + ): + errored.add(job.uuid) + return None, False + + if raise_immediately: + response = job.run(store=store) + else: + try: + response = job.run(store=store) + except Exception: + import traceback + + logger.info( + f"{job.name} failed with exception:\n{traceback.format_exc()}" + ) + errored.add(job.uuid) + return None, False + + responses[job.uuid][job.index] = response + + if response.stored_data is not None: + logger.warning("Response.stored_data is not supported with local manager.") + + if response.stop_children: + stopped_parents.add(job.uuid) + + if response.stop_jobflow: + stop_jobflow = True + return None, True + + diversion_responses = [] + if response.replace is not None: + # first run any restarts + diversion_responses.append(_run(response.replace)) + + if response.detour is not None: + # next any detours + diversion_responses.append(_run(response.detour)) + + if response.addition is not None: + # finally any additions + diversion_responses.append(_run(response.addition)) + + if not all(diversion_responses): + return None, False + return response, False + + def _get_job_dir(): + if create_folders: + time_now = datetime.now(tz=timezone.utc).strftime(SETTINGS.DIRECTORY_FORMAT) + job_dir = root_dir / f"job_{time_now}-{randint(10000, 99999)}" + job_dir.mkdir() + return job_dir + return root_dir + + def _run(root_flow): + encountered_bad_response = False + for job, parents in root_flow.iterflow(): + job_dir = _get_job_dir() + with cd(job_dir): + response, jobflow_stopped = _run_job(job, parents) + + if response is not None: + response.job_dir = job_dir + encountered_bad_response = encountered_bad_response or response is None + if jobflow_stopped: + return False + + return not encountered_bad_response + + logger.info("Started executing jobs locally") + finished_successfully = _run(flow) + logger.info("Finished executing jobs locally") + + if ensure_success and not finished_successfully: +> raise RuntimeError("Flow did not finish running successfully") +E RuntimeError: Flow did not finish running successfully + +/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/managers/local.py:181: RuntimeError +------------------------------ Captured log call ------------------------------- +INFO jobflow.managers.local:local.py:176 Started executing jobs locally +INFO jobflow.core.job:job.py:582 Starting job - static (e6f8546f-69d4-4f05-8db5-86135bec3657) +INFO atomate2.cp2k.files:files.py:196 Writing CP2K input set. +INFO atomate2:conftest.py:154 Running fake CP2K. +INFO atomate2:conftest.py:177 Entering _check_input +INFO atomate2:conftest.py:178 ref_path: /Users/sophi/envs/jobflow_py310/src/atomate2/tests/test_data/cp2k/Si_static_test +INFO atomate2:conftest.py:179 user_input: () +INFO jobflow.managers.local:local.py:118 static failed with exception: +Traceback (most recent call last): + File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/managers/local.py", line 114, in _run_job + response = job.run(store=store) + File "/Users/sophi/envs/jobflow_py310/lib/python3.10/site-packages/jobflow/core/job.py", line 600, in run + response = function(*self.function_args, **self.function_kwargs) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/src/atomate2/cp2k/jobs/base.py", line 172, in make + run_cp2k(**self.run_cp2k_kwargs) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 108, in mock_run_cp2k + fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {})) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 159, in fake_run_cp2k + check_input(ref_path, input_settings) + File "/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/conftest.py", line 182, in _check_input + user_input.verbosity(verbosity=False) +AttributeError: 'tuple' object has no attribute 'verbosity' + +INFO jobflow.managers.local:local.py:178 Finished executing jobs locally +=========================== short test summary info ============================ +FAILED test_core.py::test_static_maker - RuntimeError: Flow did not finish ru... +============================== 1 failed in 1.84s =============================== diff --git a/tests/test_data/jdftx/default_test/inputs/init.in b/tests/test_data/jdftx/default_test/inputs/init.in new file mode 100644 index 0000000000..e1bbec9982 --- /dev/null +++ b/tests/test_data/jdftx/default_test/inputs/init.in @@ -0,0 +1,27 @@ +# The input file is a list of commands, one per line +# The commands may appear in any order; group them to your liking +# Everything on a line after a # is treated as a comment and ignored +# Whitespace separates words; extra whitespace is ignored +# --------------- Water molecule example ---------------- + +# Set up the unit cell - each column is a bravais lattice vector in bohrs +# Hence this is a cubic box of side 10 bohr (Note that \ continues lines) +lattice \ + 10 0 0 \ + 0 10 0 \ + 0 0 10 + +elec-cutoff 20 100 #Plane-wave kinetic energy cutoff for wavefunctions and charge density in Hartrees + +# Specify the pseudopotentials (this defines species O and H): +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp + +# Specify coordinate system and atom positions: +coords-type cartesian #the other option is lattice (suitable for solids) +ion O 0.00 0.00 0.00 0 # The last 0 holds this atom fixed +ion H 0.00 1.13 +1.45 1 # while the 1 allows this one to move +ion H 0.00 1.13 -1.45 1 # during ionic minimization + +dump-name water.$VAR #Filename pattern for outputs +dump End Ecomponents ElecDensity #Output energy components and electron density at the end diff --git a/tests/test_data/jdftx/default_test/outputs/jdftx.out b/tests/test_data/jdftx/default_test/outputs/jdftx.out new file mode 100644 index 0000000000..85c47d96cc --- /dev/null +++ b/tests/test_data/jdftx/default_test/outputs/jdftx.out @@ -0,0 +1,322 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 11 15:33:52 2024 +Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out +Running on hosts (process indices): 6dd72344048b (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +coords-type Cartesian +core-overlap-check vector +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End ElecDensity Ecomponents +dump-name water.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-08 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 10.000000000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 10.000000000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 10.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 + + + +---------- Setting up symmetries ---------- + +Found 48 point-group symmetries of the bravais lattice +Found 4 space-group symmetries with basis +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 48 48 48 ] +Chosen fftbox size, S = [ 48 48 48 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 44 44 44 ] +Chosen fftbox size, S = [ 48 48 48 ] +Disabling tighter grid as its sample count matches original. + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': + Title: H. Created by USPP 7.3.6 on 2-4-15 + Reference state energy: -0.458849. 1 valence electrons in orbitals: + |100> occupation: 1 eigenvalue: -0.238595 + lMax: 0 lLocal: 1 QijEcut: 6 + 2 projectors sampled on a log grid with 395 points: + l: 0 eig: -0.238595 rCut: 1.2 + l: 0 eig: 1.000000 rCut: 1.2 + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.20 bohrs. + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': + Title: O. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -15.894388. 6 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.878823 + |210> occupation: 4 eigenvalue: -0.332131 + lMax: 2 lLocal: 2 QijEcut: 6 + 5 projectors sampled on a log grid with 511 points: + l: 0 eig: -0.878823 rCut: 1.25 + l: 0 eig: 0.000000 rCut: 1.25 + l: 1 eig: -0.332132 rCut: 1.25 + l: 1 eig: 0.000000 rCut: 1.25 + l: 2 eig: 1.000000 rCut: 1.25 + Partial core density with radius 0.7 + Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 3 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 4 nStates: 1 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 4337.000 , ideal nbasis = 4272.076 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 3.321925 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +H pseudo-atom occupations: s ( 1 ) +O pseudo-atom occupations: s ( 2 ) p ( 4 ) + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Total energy minimization: + T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 1.15 + + +-------- Electronic minimization ----------- +ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 +ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 +ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74 +ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96 +ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17 +ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38 +ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60 +ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81 +ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02 +ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24 +ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45 +ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67 +ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89 +ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11 +ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32 +ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53 +ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian + +# Ionic positions in cartesian coordinates: +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 + +# Forces in Cartesian coordinates: +force H 0.000000000000000 0.004267030393686 0.003209492059085 1 +force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 +force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 + +# Energy components: + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 8.3648599170556359 +------------------------------------- + Etot = -17.2655537487959485 + +IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state H +0.433 +0.433 +# oxidation-state O -0.751 + + +Dumping 'water.n' ... done +Dumping 'water.Ecomponents' ... done +End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69) +Done! diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index 096f769aa8..0140e41b69 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -196,7 +196,10 @@ def fake_run_vasp( def check_incar( ref_path: Path, incar_settings: Sequence[str], incar_exclude: Sequence[str] ) -> None: + import os user_incar = Incar.from_file(zpath("INCAR")) + # absolute_incar_path = os.path.abspath(zpath("INCAR")) + # logger.info("Absolute path of INCAR: %s", absolute_incar_path) ref_incar_path = zpath(ref_path / "inputs" / "INCAR") ref_incar = Incar.from_file(ref_incar_path) defaults = {"ISPIN": 1, "ISMEAR": 1, "SIGMA": 0.2} From 1348e589a696d7a390b613ee224f99f35e9e6c4e Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Mon, 16 Sep 2024 22:36:32 -0600 Subject: [PATCH 155/203] Issues with parser and 'freq' tag. Committing to give acces to Ben. --- input.in | 0 src/atomate2/jdftx/io/jdftxinfile.py | 1 + .../jdftx/io/jdftxinfile_master_format.py | 1 + src/atomate2/jdftx/jobs/base.py | 12 +++++++---- src/atomate2/jdftx/jobs/core.py | 4 ++-- src/atomate2/jdftx/schemas/calculation.py | 4 ++-- src/atomate2/jdftx/sets/base.py | 6 +++--- tests/jdftx/conftest.py | 20 +++++++++++-------- tests/jdftx/jobs/input.in | 0 tests/jdftx/jobs/output.out | 0 tests/jdftx/jobs/std_err.txt | 2 ++ tests/jdftx/jobs/test_core.py | 15 +++++++++++--- .../inputs/{init.in => inputs.in} | 0 13 files changed, 43 insertions(+), 22 deletions(-) create mode 100644 input.in create mode 100644 tests/jdftx/jobs/input.in create mode 100644 tests/jdftx/jobs/output.out create mode 100644 tests/jdftx/jobs/std_err.txt rename tests/test_data/jdftx/default_test/inputs/{init.in => inputs.in} (100%) diff --git a/input.in b/input.in new file mode 100644 index 0000000000..e69de29bb2 diff --git a/src/atomate2/jdftx/io/jdftxinfile.py b/src/atomate2/jdftx/io/jdftxinfile.py index 443fc1c6f8..65aff5e3a9 100644 --- a/src/atomate2/jdftx/io/jdftxinfile.py +++ b/src/atomate2/jdftx/io/jdftxinfile.py @@ -112,6 +112,7 @@ def copy(self) -> Self: def get_text_list(self) -> str: """Get a list of strings representation of the JDFTXInfile""" self_as_dict = self.get_dict_representation(self) + print("Keys:", self_as_dict.keys()) text = [] for tag_group in MASTER_TAG_LIST: diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index ce72d2ee2e..994100bec0 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -1206,6 +1206,7 @@ def get_dump_tag_container(): dump_tag_container = DumpTagContainer( subtags=subtags, write_tagname=True, can_repeat=True ) + print(dump_tag_container) return dump_tag_container diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index af052d8df1..f812e7fcda 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -7,10 +7,13 @@ from typing import TYPE_CHECKING, Callable from jobflow import Maker, Response, job +import logging +logger = logging.getLogger(__name__) + +from atomate2.jdftx.sets.base import JdftxInputGenerator if TYPE_CHECKING: - from atomate2.jdftx.sets.base import JdftxInputGenerator -from pymatgen.core import Structure + from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from pymatgen.electronic_structure.bandstructure import ( BandStructure, @@ -94,7 +97,6 @@ class BaseJdftxMaker(Maker): run_jdftx_kwargs: dict = field(default_factory=dict) task_document_kwargs: dict = field(default_factory=dict) - @jdftx_job def make(self, structure: Structure) -> Response: """Run a JDFTx calculation. @@ -108,11 +110,13 @@ def make(self, structure: Structure) -> Response: Response: A response object containing the output, detours and stop commands of the JDFTx run. """ + print(structure) # write jdftx input files write_jdftx_input_set( structure, self.input_set_generator, **self.write_input_set_kwargs ) - + logger.info("Wrote JDFTx input files.") + print("Wrote JDFTx input files.") # run jdftx run_jdftx(**self.run_jdftx_kwargs) diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index d6b109a7e3..516cbf3ca0 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -7,7 +7,7 @@ from typing import TYPE_CHECKING from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.sets.core import BEASTSetGenerator +from atomate2.jdftx.sets.core import RelaxSetGenerator if TYPE_CHECKING: from atomate2.jdftx.sets.base import JdftxInputGenerator @@ -21,4 +21,4 @@ class RelaxMaker(BaseJdftxMaker): """Maker to create JDFTx ionic optimization job""" name: str = "relax" - input_set_generator: JdftxInputGenerator = field(default_factory=BEASTSetGenerator) + input_set_generator: JdftxInputGenerator = field(default_factory=RelaxSetGenerator) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index f35a58a37d..92696353e6 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -19,8 +19,8 @@ from pydantic import BaseModel, Field from pymatgen.core.structure import Structure -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile -from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile +from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +from atomate2.jdftx.io.jdftxoutfile import JDFTXOutfile functional_synonyms = { "b97mv": "b97m-v", diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index ae73c05e7a..5aa0b12a59 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -11,7 +11,7 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet -from atomate2.jdftx.io.JDFTXInfile import ( # TODO update this to the pymatgen module +from atomate2.jdftx.io.jdftxinfile import ( # TODO update this to the pymatgen module JDFTXInfile, JDFTXStructure, ) @@ -40,7 +40,7 @@ def __init__(self, jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure) -> N def write_input( self, directory: str | Path, - infile: PathLike = "inputs.in", # TODO I don't think this should be optional + infile: PathLike = "input.in", # TODO I don't think this should be optional make_dir: bool = True, overwrite: bool = True, ) -> None: @@ -61,7 +61,7 @@ def write_input( if not overwrite and (directory / infile).exists(): raise FileExistsError(f"{directory / infile} already exists.") - + print(directory) jdftxinput = condense_jdftxinputs(self.jdftxinput, self.jdftxstructure) jdftxinput.write_file(filename=(directory / infile)) diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 2b7d666f57..3941a7c9ad 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -1,6 +1,7 @@ from __future__ import annotations import logging +logger = logging.getLogger(__name__) from pathlib import Path from typing import TYPE_CHECKING, Literal import pytest @@ -12,7 +13,7 @@ logger = logging.getLogger("atomate2") -_JFILES = "init.in" +_JFILES = "input.in" _REF_PATHS = {} _FAKE_RUN_JDFTX_KWARGS = {} @@ -30,13 +31,6 @@ def mock_jdftx(monkeypatch, jdftx_test_dir): import atomate2.jdftx.jobs.base import atomate2.jdftx.run from atomate2.jdftx.sets.base import JdftxInputGenerator - - def _run(ref_paths, fake_run_jdftx_kwargs=None): - if fake_run_jdftx_kwargs is None: - fake_run_jdftx_kwargs = {} - - _REF_PATHS.update(ref_paths) - _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs) def mock_run_jdftx(*args, **kwargs): from jobflow import CURRENT_JOB #attributes: jobflow.Job and jobflow.JobStore @@ -44,16 +38,25 @@ def mock_run_jdftx(*args, **kwargs): name = CURRENT_JOB.job.name ref_path = jdftx_test_dir / _REF_PATHS[name] fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS.get(name, {})) + logger.info("mock_run called") get_input_set_orig = JdftxInputGenerator.get_input_set def mock_get_input_set(self, *args, **kwargs): + logger.info("mock_input called") return get_input_set_orig(self, *args, **kwargs) monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) monkeypatch.setattr(atomate2.jdftx.jobs.base, "run_jdftx", mock_run_jdftx) monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) + def _run(ref_paths, fake_run_jdftx_kwargs=None): + if fake_run_jdftx_kwargs is None: + fake_run_jdftx_kwargs = {} + + _REF_PATHS.update(ref_paths) + _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs) + logger.info("_run passed") yield _run monkeypatch.undo() @@ -81,6 +84,7 @@ def check_input(): from atomate2.jdftx.io.inputs import JdftxInput def _check_input(ref_path, input_settings: Sequence[str] = (),): + logger.info("Checking inputs.") ref_input = JdftxInput.from_file(ref_path / "inputs" / "init.in") user_input = JdftxInput.from_file(zpath("init.in")) # user_input.verbosity(verbosity=False) diff --git a/tests/jdftx/jobs/input.in b/tests/jdftx/jobs/input.in new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/jobs/output.out b/tests/jdftx/jobs/output.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/jobs/std_err.txt b/tests/jdftx/jobs/std_err.txt new file mode 100644 index 0000000000..d60e63416d --- /dev/null +++ b/tests/jdftx/jobs/std_err.txt @@ -0,0 +1,2 @@ +docker: Error response from daemon: create $PWD: "$PWD" includes invalid characters for a local volume name, only "[a-zA-Z0-9][a-zA-Z0-9_.-]" are allowed. If you intended to pass a host directory, use absolute path. +See 'docker run --help'. diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index 08aa3d09be..a7e70963b3 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -1,11 +1,16 @@ import pytest +from unittest.mock import patch +from jobflow import run_locally +from atomate2.jdftx.jobs.core import RelaxMaker +from atomate2.jdftx.sets.core import RelaxSetGenerator +from atomate2.jdftx.jobs.base import BaseJdftxMaker + +#@patch('atomate2.jdftx.jobs.base.BaseJdftxMaker.make') +#@patch('atomate2.jdftx.jobs.base.write_jdftx_input_set') def test_static_maker(mock_jdftx, si_structure): import os - from atomate2.jdftx.jobs.core import RelaxMaker - from atomate2.jdftx.sets.core import RelaxSetGenerator - ref_paths = {} @@ -18,3 +23,7 @@ def test_static_maker(mock_jdftx, si_structure): job = maker.make(si_structure) + # MockMake.assert_called_once() + # MockWrite.assert_called_once() + + diff --git a/tests/test_data/jdftx/default_test/inputs/init.in b/tests/test_data/jdftx/default_test/inputs/inputs.in similarity index 100% rename from tests/test_data/jdftx/default_test/inputs/init.in rename to tests/test_data/jdftx/default_test/inputs/inputs.in From e8155b8315a0b7f64075c5f2d74159f8c2671d89 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 17 Sep 2024 08:17:10 -0700 Subject: [PATCH 156/203] minor changes to set filename conventions --- .../jdftx/io/jdftxinfile_ref_options.py | 2 +- src/atomate2/jdftx/jobs/base.py | 4 +- src/atomate2/jdftx/run.py | 2 +- src/atomate2/jdftx/schemas/task.py | 4 +- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 56 +++++++++++-------- 5 files changed, 38 insertions(+), 30 deletions(-) diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py index 354279a594..e1c65a86dd 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py +++ b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py @@ -1,4 +1,4 @@ -from jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer +from atomate2.jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer func_options = [ diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 590c5a8766..c1d806f203 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -8,8 +8,8 @@ from jobflow import Maker, Response, job -if TYPE_CHECKING: - from atomate2.jdftx.sets.base import JdftxInputGenerator +# if TYPE_CHECKING: +from atomate2.jdftx.sets.base import JdftxInputGenerator from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from pymatgen.electronic_structure.bandstructure import ( diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index a95a98c401..b81508e3a3 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -4,7 +4,7 @@ from typing import Any -from custodian.jdftx.jobs import JDFTxJob +from atomate2.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum from atomate2 import SETTINGS diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index dd336742d0..081a11efde 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -4,7 +4,7 @@ import logging from pathlib import Path -from typing import Any, Optional, TypeVar, Union, type +from typing import Any, Optional, TypeVar, Union from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR from emmet.core.structure import StructureMetadata @@ -17,7 +17,7 @@ CalculationOutput, ) from atomate2.jdftx.schemas.enums import CalcType, JDFTxStatus, TaskType -from atomate2.jdftx.files import FILE_NAMES +from atomate2.jdftx.sets.base import FILE_NAMES from atomate2.utils.datetime import datetime_str __author__ = "Cooper Tezak " diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 61d42125ad..438a8e885d 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -48,30 +48,38 @@ symmetries: none ### Pseudopotential ### ion-species: GBRV_v1.5/$ID_pbe_v1.uspp +# ### Output Files ### +# dump-name: jdftx.$VAR +# dump: +# - freq: End +# var: Dtot +# - freq: End +# var: BoundCharge +# - freq: End +# var: State +# - freq: End +# var: Forces +# - freq: End +# var: Ecomponents +# - freq: End +# var: VfluidTot +# - freq: End +# var: ElecDensity +# - freq: End +# var: KEdensity +# - freq: End +# var: EigStats +# - freq: End +# var: BandEigs +# - freq: End +# var: bandProjections +# - freq: End +# var: DOS + + ### Output Files ### dump-name: jdftx.$VAR dump: - - freq: End - var: Dtot - - freq: End - var: BoundCharge - - freq: End - var: State - - freq: End - var: Forces - - freq: End - var: Ecomponents - - freq: End - var: VfluidTot - - freq: End - var: ElecDensity - - freq: End - var: KEdensity - - freq: End - var: EigStats - - freq: End - var: BandEigs - - freq: End - var: bandProjections - - freq: End - var: DOS + - End: + Dtot: True + State: True From ae2ca52cef04881163e45e413804dc0ca5eed940 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Tue, 17 Sep 2024 14:54:46 -0600 Subject: [PATCH 157/203] Pushing to update changes. Need to finish check_input in conftest but works for now --- src/atomate2/jdftx/io/jdftxinfile.py | 8 ++-- .../jdftx/io/jdftxinfile_master_format.py | 4 +- src/atomate2/jdftx/io/jdftxoutfileslice.py | 27 ++++++++---- src/atomate2/jdftx/io/joutstructure.py | 3 ++ src/atomate2/jdftx/jobs/base.py | 5 ++- src/atomate2/jdftx/run.py | 2 +- src/atomate2/jdftx/schemas/calculation.py | 25 ++++++----- src/atomate2/jdftx/schemas/task.py | 1 + tests/jdftx/conftest.py | 41 ++++++++++++------- tests/jdftx/jobs/init.in | 36 ++++++++++++++++ tests/jdftx/jobs/test_core.py | 11 +++-- .../jdftx/default_test/inputs/init.in | 36 ++++++++++++++++ .../jdftx/default_test/inputs/inputs.in | 27 ------------ 13 files changed, 148 insertions(+), 78 deletions(-) create mode 100644 tests/jdftx/jobs/init.in create mode 100644 tests/test_data/jdftx/default_test/inputs/init.in delete mode 100644 tests/test_data/jdftx/default_test/inputs/inputs.in diff --git a/src/atomate2/jdftx/io/jdftxinfile.py b/src/atomate2/jdftx/io/jdftxinfile.py index 65aff5e3a9..2a0ef44a1b 100644 --- a/src/atomate2/jdftx/io/jdftxinfile.py +++ b/src/atomate2/jdftx/io/jdftxinfile.py @@ -112,14 +112,11 @@ def copy(self) -> Self: def get_text_list(self) -> str: """Get a list of strings representation of the JDFTXInfile""" self_as_dict = self.get_dict_representation(self) - print("Keys:", self_as_dict.keys()) text = [] for tag_group in MASTER_TAG_LIST: added_tag_in_group = False for tag in MASTER_TAG_LIST[tag_group]: - if tag == "fluid-solvent": - print("here") if tag not in self: continue if tag in __WANNIER_TAGS__: @@ -167,6 +164,7 @@ def from_file( ------- JDFTXInfile object """ + path_parent = None if assign_path_parent: path_parent = Path(filename).parents[0] @@ -260,8 +258,8 @@ def structure(self): """ return a pymatgen Structure object """ - jdftstructure = self.to_pmg_structure() - structure = jdftstructure.structure + jdftstructure = self.to_pmg_structure(self) + structure = jdftstructure return structure @classmethod diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index 994100bec0..837619dc3f 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -42,7 +42,7 @@ "s2": FloatTag(write_tagname=False, optional=False), }, ), - "coords-type": StrTag(options=["Cartesian", "Lattice"]), + "coords-type": StrTag(options=["Cartesian", "Lattice", "cartesian", "lattice"]), # TODO: change lattice tag into MultiformatTag for different # symmetry options "lattice": TagContainer( @@ -1206,7 +1206,7 @@ def get_dump_tag_container(): dump_tag_container = DumpTagContainer( subtags=subtags, write_tagname=True, can_repeat=True ) - print(dump_tag_container) + return dump_tag_container diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py index f89142d539..c315739734 100644 --- a/src/atomate2/jdftx/io/jdftxoutfileslice.py +++ b/src/atomate2/jdftx/io/jdftxoutfileslice.py @@ -484,16 +484,25 @@ def _get_eigstats_varsdict( if prefix is not None: _prefix = f"{prefix}." line = find_key(f"Dumping '{_prefix}eigStats' ...", text) + #if line is None: + # raise ValueError( + # 'Must run DFT job with "dump End EigStats" to get summary gap information!' + # ) if line is None: - raise ValueError( - 'Must run DFT job with "dump End EigStats" to get summary gap information!' - ) - varsdict["emin"] = float(text[line + 1].split()[1]) * Ha_to_eV - varsdict["homo"] = float(text[line + 2].split()[1]) * Ha_to_eV - varsdict["efermi"] = float(text[line + 3].split()[2]) * Ha_to_eV - varsdict["lumo"] = float(text[line + 4].split()[1]) * Ha_to_eV - varsdict["emax"] = float(text[line + 5].split()[1]) * Ha_to_eV - varsdict["egap"] = float(text[line + 6].split()[2]) * Ha_to_eV + varsdict["emin"] = None + varsdict["homo"] = None + varsdict["efermi"] = None + varsdict["lumo"] = None + varsdict["emax"] = None + varsdict["egap"] = None + else: + + varsdict["emin"] = float(text[line + 1].split()[1]) * Ha_to_eV + varsdict["homo"] = float(text[line + 2].split()[1]) * Ha_to_eV + varsdict["efermi"] = float(text[line + 3].split()[2]) * Ha_to_eV + varsdict["lumo"] = float(text[line + 4].split()[1]) * Ha_to_eV + varsdict["emax"] = float(text[line + 5].split()[1]) * Ha_to_eV + varsdict["egap"] = float(text[line + 6].split()[2]) * Ha_to_eV return varsdict def _set_eigvars(self, text: list[str]) -> None: diff --git a/src/atomate2/jdftx/io/joutstructure.py b/src/atomate2/jdftx/io/joutstructure.py index d3c471ef53..12a032513c 100644 --- a/src/atomate2/jdftx/io/joutstructure.py +++ b/src/atomate2/jdftx/io/joutstructure.py @@ -237,6 +237,9 @@ def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: if "G:" in line: etype = "G" break + if "Etot:" in line: + etype = "Etot" + break return etype def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index e26fe22447..e706629097 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -116,7 +116,6 @@ def make(self, structure: Structure) -> Response: structure, self.input_set_generator, **self.write_input_set_kwargs ) logger.info("Wrote JDFTx input files.") - print("Wrote JDFTx input files.") # run jdftx run_jdftx(**self.run_jdftx_kwargs) @@ -125,9 +124,11 @@ def make(self, structure: Structure) -> Response: stop_children = should_stop_children(task_doc) + + return Response( stop_children=stop_children, - stored_data={"custodian": task_doc.custodian}, + stored_data={}, output=task_doc, ) diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index b81508e3a3..a95a98c401 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -4,7 +4,7 @@ from typing import Any -from atomate2.jdftx.jobs import JDFTxJob +from custodian.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum from atomate2 import SETTINGS diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 35c2228c90..134b0567c0 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -88,16 +88,21 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": # jstrucs = jdftxoutput.jstrucs # TODO write method on JoutStructures to get trajectory # and handle optional storing of trajectory - jsettings_fluid = jdftxoutput.jsettings_fluid - jsettings_electronic = jdftxoutput.jsettings_electronic - jsettings_lattice = jdftxoutput.jsettings_lattice - jsettings_ionic = jdftxoutput.jsettings_ionic + fluid_settings = jdftxoutput.jsettings_fluid + electronic_settings = jdftxoutput.jsettings_electronic + lattice_settings = jdftxoutput.jsettings_lattice + ionic_settings = jdftxoutput.jsettings_ionic + + parameters = { + "fluid_settings": fluid_settings, + "electronic_settings": electronic_settings, + "lattice_settings": lattice_settings, + "ionic_settings": ionic_settings, + } + return cls( structure=optimized_structure, - **asdict(jsettings_fluid), - **asdict(jsettings_electronic), - **asdict(jsettings_lattice), - **asdict(jsettings_ionic), + parameters=parameters ) @@ -152,7 +157,7 @@ def from_files( # task_name # do we need task names? These are created by Custodian ) -> "Calculation": """ - Create a QChem calculation document from a directory and file paths. + Create a JDFTx calculation document from a directory and file paths. Parameters ---------- @@ -174,7 +179,6 @@ def from_files( Calculation A JDFTx calculation document. """ - dir_name = Path(dir_name) jdftxinput_file = dir_name / jdftxinput_file jdftxoutput_file = dir_name / jdftxoutput_file @@ -183,7 +187,6 @@ def from_files( jdftxoutput_kwargs = jdftxoutput_kwargs if jdftxoutput_kwargs else {} jdftxoutput = JDFTXOutfile.from_file(jdftxoutput_file, **jdftxoutput_kwargs) - # completed_at = str(datetime.fromtimestamp(qcoutput_file.stat().st_mtime)) # TODO parse times from JDFTx out file and implement them here diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 081a11efde..883bc1b45f 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -124,6 +124,7 @@ def from_directory( # state=_get_state() ) + print(doc.calc_outputs.__dict__) doc = doc.model_copy(update=additional_fields) return doc diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 3941a7c9ad..fcbd4cec42 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -7,13 +7,14 @@ import pytest from monty.io import zopen from monty.os.path import zpath as monty_zpath +from atomate2.jdftx.sets.base import FILE_NAMES if TYPE_CHECKING: from collections.abc import Sequence logger = logging.getLogger("atomate2") -_JFILES = "input.in" +_JFILES = "init.in" _REF_PATHS = {} _FAKE_RUN_JDFTX_KWARGS = {} @@ -25,6 +26,17 @@ def jdftx_test_dir(test_dir): return test_dir / "jdftx" # tests/test_data/jdftx +#fixtures to get TaskDoc +@pytest.fixture +def mock_cwd(monkeypatch): + mock_path = Path("../../test_data/jdftx/default_test") + monkeypatch.setattr(Path, "cwd", lambda: mock_path) + +@pytest.fixture +def mock_filenames(monkeypatch): + monkeypatch.setitem(FILE_NAMES, "in", "inputs/init.in") + monkeypatch.setitem(FILE_NAMES, "out", "outputs/jdftx.out") + @pytest.fixture def mock_jdftx(monkeypatch, jdftx_test_dir): @@ -35,9 +47,10 @@ def mock_jdftx(monkeypatch, jdftx_test_dir): def mock_run_jdftx(*args, **kwargs): from jobflow import CURRENT_JOB #attributes: jobflow.Job and jobflow.JobStore - name = CURRENT_JOB.job.name + #name = CURRENT_JOB.job.name + name = "relax" ref_path = jdftx_test_dir / _REF_PATHS[name] - fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS.get(name, {})) + fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS) logger.info("mock_run called") get_input_set_orig = JdftxInputGenerator.get_input_set @@ -79,16 +92,16 @@ def fake_run_jdftx( logger.info("Verified inputs successfully") -@pytest.fixture -def check_input(): - from atomate2.jdftx.io.inputs import JdftxInput - - def _check_input(ref_path, input_settings: Sequence[str] = (),): - logger.info("Checking inputs.") - ref_input = JdftxInput.from_file(ref_path / "inputs" / "init.in") - user_input = JdftxInput.from_file(zpath("init.in")) - # user_input.verbosity(verbosity=False) - # ref_input.verbosity(verbosity=False) +#@pytest.fixture +def check_input(ref_path, input_settings: Sequence[str] = (),): + + from atomate2.jdftx.io.jdftxinfile import JDFTXInfile + logger.info("Checking inputs.") + + ref_input = JDFTXInfile.from_file(ref_path / "inputs" / "init.in") + user_input = JDFTXInfile.from_file(zpath("init.in")) + print(f"ref_input:", ref_input) + print(f"user_input:", user_input) # user_string = " ".join(user_input.get_str().lower().split()) # user_hash = md5(user_string.encode("utf-8")).hexdigest() @@ -98,8 +111,6 @@ def _check_input(ref_path, input_settings: Sequence[str] = (),): # if ref_hash != user_hash: # raise ValueError("Cp2k Inputs do not match!") - return _check_input - def copy_cp2k_outputs(ref_path: str | Path): import shutil diff --git a/tests/jdftx/jobs/init.in b/tests/jdftx/jobs/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/jdftx/jobs/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index a7e70963b3..07662e9c8c 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -8,11 +8,9 @@ #@patch('atomate2.jdftx.jobs.base.BaseJdftxMaker.make') #@patch('atomate2.jdftx.jobs.base.write_jdftx_input_set') -def test_static_maker(mock_jdftx, si_structure): - import os +def test_static_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames): - - ref_paths = {} + ref_paths = {"relax": "default_test"} fake_run_jdftx_kwargs = {} @@ -23,7 +21,8 @@ def test_static_maker(mock_jdftx, si_structure): job = maker.make(si_structure) - # MockMake.assert_called_once() - # MockWrite.assert_called_once() + #responses = run_locally(job, create_folders=True, ensure_success=True) + + diff --git a/tests/test_data/jdftx/default_test/inputs/init.in b/tests/test_data/jdftx/default_test/inputs/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/default_test/inputs/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/default_test/inputs/inputs.in b/tests/test_data/jdftx/default_test/inputs/inputs.in deleted file mode 100644 index e1bbec9982..0000000000 --- a/tests/test_data/jdftx/default_test/inputs/inputs.in +++ /dev/null @@ -1,27 +0,0 @@ -# The input file is a list of commands, one per line -# The commands may appear in any order; group them to your liking -# Everything on a line after a # is treated as a comment and ignored -# Whitespace separates words; extra whitespace is ignored -# --------------- Water molecule example ---------------- - -# Set up the unit cell - each column is a bravais lattice vector in bohrs -# Hence this is a cubic box of side 10 bohr (Note that \ continues lines) -lattice \ - 10 0 0 \ - 0 10 0 \ - 0 0 10 - -elec-cutoff 20 100 #Plane-wave kinetic energy cutoff for wavefunctions and charge density in Hartrees - -# Specify the pseudopotentials (this defines species O and H): -ion-species GBRV/h_pbe.uspp -ion-species GBRV/o_pbe.uspp - -# Specify coordinate system and atom positions: -coords-type cartesian #the other option is lattice (suitable for solids) -ion O 0.00 0.00 0.00 0 # The last 0 holds this atom fixed -ion H 0.00 1.13 +1.45 1 # while the 1 allows this one to move -ion H 0.00 1.13 -1.45 1 # during ionic minimization - -dump-name water.$VAR #Filename pattern for outputs -dump End Ecomponents ElecDensity #Output energy components and electron density at the end From 00e16fc2e004017a6d8c2a75f798ccdc94b606a1 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Wed, 18 Sep 2024 17:45:54 -0600 Subject: [PATCH 158/203] test_core_new.py works with conftest.py. _conftest_old.py is just to try some things and can be deleted. The next thing to do is to get the name from CURRENT_JOB.job.name instead of hardcoding it into conftest.py. --- init.in | 36 ++ tests/jdftx/_conftest_old.py | 133 ++++++++ tests/jdftx/jobs/test_core_new.py | 29 ++ tests/test_data/jdftx/sp_test/inputs/init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../init.in | 36 ++ .../test_data/jdftx/sp_test/outputs/jdftx.out | 322 ++++++++++++++++++ 15 files changed, 916 insertions(+) create mode 100644 init.in create mode 100644 tests/jdftx/_conftest_old.py create mode 100644 tests/jdftx/jobs/test_core_new.py create mode 100644 tests/test_data/jdftx/sp_test/inputs/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in create mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in create mode 100644 tests/test_data/jdftx/sp_test/outputs/jdftx.out diff --git a/init.in b/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/jdftx/_conftest_old.py b/tests/jdftx/_conftest_old.py new file mode 100644 index 0000000000..2e331251c4 --- /dev/null +++ b/tests/jdftx/_conftest_old.py @@ -0,0 +1,133 @@ +from __future__ import annotations + +import logging +logger = logging.getLogger(__name__) +from pathlib import Path +from typing import TYPE_CHECKING +import pytest +from monty.os.path import zpath as monty_zpath +from atomate2.jdftx.sets.base import FILE_NAMES +from atomate2.jdftx.io.jdftxinfile import JDFTXInfile + +if TYPE_CHECKING: + from collections.abc import Sequence + +logger = logging.getLogger("atomate2") + +_JFILES = "init.in" +_REF_PATHS = {} +_FAKE_RUN_JDFTX_KWARGS = {} + +def zpath(path: str | Path) -> Path: + return Path(monty_zpath(str(path))) + +@pytest.fixture(scope="session") +def jdftx_test_dir(test_dir): + return test_dir / "jdftx" + +#fixtures to get TaskDoc +@pytest.fixture +def mock_cwd(monkeypatch): + mock_path = Path("../../test_data/jdftx/default_test") + monkeypatch.setattr(Path, "cwd", lambda: mock_path) + +@pytest.fixture +def mock_filenames(monkeypatch): + monkeypatch.setitem(FILE_NAMES, "in", "inputs/init.in") + monkeypatch.setitem(FILE_NAMES, "out", "outputs/jdftx.out") + +@pytest.fixture +def run_function_jdftx(jdftx_test_dir): + def _run(ref_paths, fake_run_jdftx_kwargs=None): + _REF_PATHS.update(ref_paths) + _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs or {}) + logger.info("_run passed") + + yield _run + + _REF_PATHS.clear() + _FAKE_RUN_JDFTX_KWARGS.clear() + +#@pytest.fixture +#def mock_jdftx(monkeypatch, jdftx_test_dir): + + # import atomate2.jdftx.jobs.base + # import atomate2.jdftx.run + # from atomate2.jdftx.sets.base import JdftxInputGenerator + + # monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) + # monkeypatch.setattr(atomate2.jdftx.jobs.base, "run_jdftx", mock_run_jdftx) + # monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) +@pytest.fixture +def mock_run_jdftx(monkeypatch, *args, **kwargs): + from jobflow import CURRENT_JOB + import atomate2.jdftx.jobs.base + import atomate2.jdftx.run + monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) + + logger.info("mock_run called") + #name = CURRENT_JOB.job.name + name = "relax" + yield name + # ref_path = jdftx_test_dir / _REF_PATHS[name] + # fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS) + monkeypatch.undo() + + +@pytest.fixture +def mock_get_input_set(monkeypatch, *args, **kwargs): + from atomate2.jdftx.sets.base import JdftxInputGenerator + monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) + + logger.info("mock_input called") + get_input_set_orig = JdftxInputGenerator.get_input_set + yield get_input_set_orig(*args, **kwargs) + + monkeypatch.undo() + + +@pytest.fixture +def check_input(): + def _check_input(ref_path, input_settings: Sequence[str] = None): + logger.info("Checking inputs.") + + ref_input = JDFTXInfile.from_file(ref_path / "inputs" / "init.in") + user_input = JDFTXInfile.from_file(zpath("init.in")) + + keys_to_check = ( + set(user_input) if input_settings is None else set(input_settings) + ) + + results = {} + for key in keys_to_check: + user_val = user_input.get(key) + ref_val = ref_input.get(key) + results[key] = (user_val, ref_val) + logger.info("Checked inputs successfully.") + return results + return _check_input + + +def copy_cp2k_outputs(ref_path: str | Path): + import shutil + + output_path = ref_path / "outputs" + for output_file in output_path.iterdir(): + if output_file.is_file(): + shutil.copy(output_file, ".") + +# def fake_run_jdftx( +# ref_path: str | Path, +# input_settings: Sequence[str] = None, +# check_inputs: Sequence[Literal["init.in"]] = _JFILES, +# ) -> None: +# logger.info("Running fake JDFTx.") + # ref_path = Path(ref_path) + + # if "init.in" in check_inputs: + # results = check_input(ref_path, input_settings) + # for key, (user_val, ref_val) in results.items(): + # assert user_val == ref_val, f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" + + + # logger.info("Verified inputs successfully") \ No newline at end of file diff --git a/tests/jdftx/jobs/test_core_new.py b/tests/jdftx/jobs/test_core_new.py new file mode 100644 index 0000000000..f984e4041c --- /dev/null +++ b/tests/jdftx/jobs/test_core_new.py @@ -0,0 +1,29 @@ +import pytest +from unittest.mock import patch +from jobflow import run_locally + +from atomate2.jdftx.jobs.core import SinglePointMaker +from atomate2.jdftx.sets.core import SinglePoint_SetGenerator +from atomate2.jdftx.jobs.base import BaseJdftxMaker +from atomate2.jdftx.schemas.task import TaskDoc + + +def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames): + + ref_paths = {"single_point": "sp_test"} + + fake_run_jdftx_kwargs = {} + + mock_jdftx(ref_paths, fake_run_jdftx_kwargs) + + maker = SinglePointMaker(input_set_generator=SinglePoint_SetGenerator()) + + job = maker.make(si_structure) + + + responses = run_locally(job, create_folders=True, ensure_success=True) + # output1 = responses[job.uuid][1].output + # assert isinstance(output1, TaskDoc) + + + diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in new file mode 100644 index 0000000000..920bf4de88 --- /dev/null +++ b/tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in @@ -0,0 +1,36 @@ +latt-move-scale 0.0 0.0 0.0 +lattice \ + 6.328500573514 2.109500191171 0.000000000000 \ + 0.000000000000 5.966567560367 0.000000000000 \ + 3.653761509685 3.653761509685 7.307523019371 +ion Si0 0.250000000000 0.250000000000 0.250000000000 1 +ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes + +lattice-minimize \ + nIterations 0 +electronic-minimize \ + nIterations 100 \ + energyDiffThreshold 1e-07 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State + diff --git a/tests/test_data/jdftx/sp_test/outputs/jdftx.out b/tests/test_data/jdftx/sp_test/outputs/jdftx.out new file mode 100644 index 0000000000..85c47d96cc --- /dev/null +++ b/tests/test_data/jdftx/sp_test/outputs/jdftx.out @@ -0,0 +1,322 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 11 15:33:52 2024 +Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out +Running on hosts (process indices): 6dd72344048b (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +basis kpoint-dependent +coords-type Cartesian +core-overlap-check vector +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End ElecDensity Ecomponents +dump-name water.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-08 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid None +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 +ion-species GBRV/h_pbe.uspp +ion-species GBRV/o_pbe.uspp +ion-width 0 +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 10.000000000000000 0.000000000000000 0.000000000000000 \ + 0.000000000000000 10.000000000000000 0.000000000000000 \ + 0.000000000000000 0.000000000000000 10.000000000000000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant GLSSA13 +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype no-spin +subspace-rotation-factor 1 yes +symmetries automatic +symmetry-threshold 0.0001 + + + +---------- Setting up symmetries ---------- + +Found 48 point-group symmetries of the bravais lattice +Found 4 space-group symmetries with basis +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 48 48 48 ] +Chosen fftbox size, S = [ 48 48 48 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 10 0 0 ] +[ 0 10 0 ] +[ 0 0 10 ] +unit cell volume = 1000 +G = +[ 0.628319 0 0 ] +[ 0 0.628319 0 ] +[ 0 0 0.628319 ] +Minimum fftbox size, Smin = [ 44 44 44 ] +Chosen fftbox size, S = [ 48 48 48 ] +Disabling tighter grid as its sample count matches original. + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': + Title: H. Created by USPP 7.3.6 on 2-4-15 + Reference state energy: -0.458849. 1 valence electrons in orbitals: + |100> occupation: 1 eigenvalue: -0.238595 + lMax: 0 lLocal: 1 QijEcut: 6 + 2 projectors sampled on a log grid with 395 points: + l: 0 eig: -0.238595 rCut: 1.2 + l: 0 eig: 1.000000 rCut: 1.2 + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.20 bohrs. + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': + Title: O. Created by USPP 7.3.6 on 3-2-2014 + Reference state energy: -15.894388. 6 valence electrons in orbitals: + |200> occupation: 2 eigenvalue: -0.878823 + |210> occupation: 4 eigenvalue: -0.332131 + lMax: 2 lLocal: 2 QijEcut: 6 + 5 projectors sampled on a log grid with 511 points: + l: 0 eig: -0.878823 rCut: 1.25 + l: 0 eig: 0.000000 rCut: 1.25 + l: 1 eig: -0.332132 rCut: 1.25 + l: 1 eig: 0.000000 rCut: 1.25 + l: 2 eig: 1.000000 rCut: 1.25 + Partial core density with radius 0.7 + Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.25 bohrs. + +Initialized 2 species with 3 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 4 nStates: 1 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 4337.000 , ideal nbasis = 4272.076 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 3.321925 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +H pseudo-atom occupations: s ( 1 ) +O pseudo-atom occupations: s ( 2 ) p ( 4 ) + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93 + FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 +LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + Total energy minimization: + T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 1.15 + + +-------- Electronic minimization ----------- +ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 +ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 +ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74 +ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96 +ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17 +ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38 +ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60 +ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81 +ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02 +ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24 +ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45 +ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67 +ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89 +ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11 +ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32 +ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53 +ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian + +# Ionic positions in cartesian coordinates: +ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 +ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 +ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 + +# Forces in Cartesian coordinates: +force H 0.000000000000000 0.004267030393686 0.003209492059085 1 +force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 +force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 + +# Energy components: + Eewald = -2.1027929252573574 + EH = 12.6242865741920696 + Eloc = -34.0924822166704402 + Enl = 2.2283604612009782 + Exc = -4.3528349652691771 + Exc_core = 0.0650494059523429 + KE = 8.3648599170556359 +------------------------------------- + Etot = -17.2655537487959485 + +IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68 +IonicMinimize: None of the convergence criteria satisfied after 0 iterations. + +#--- Lowdin population analysis --- +# oxidation-state H +0.433 +0.433 +# oxidation-state O -0.751 + + +Dumping 'water.n' ... done +Dumping 'water.Ecomponents' ... done +End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69) +Done! From dc35e5800a8d3489a949b8e25e6e94c5d10cf6a0 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Sun, 22 Sep 2024 14:49:15 -0600 Subject: [PATCH 159/203] Finished updating JDFTx conftest.py and jobs test_core.py --- src/atomate2/jdftx/jobs/base.py | 5 +- src/atomate2/jdftx/jobs/core.py | 8 +- src/atomate2/jdftx/sets/core.py | 2 +- tests/jdftx/_conftest_old.py | 133 -------- tests/jdftx/conftest.py | 86 +++-- tests/jdftx/jobs/Unittest_BaseJdftxMaker.py | 85 ----- tests/jdftx/jobs/test_core.py | 22 +- tests/jdftx/jobs/test_core_new.py | 29 -- .../jdftx/default_test/inputs/init.in | 36 -- .../jdftx/default_test/outputs/jdftx.out | 322 ------------------ .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- .../init.in | 36 -- 20 files changed, 70 insertions(+), 1018 deletions(-) delete mode 100644 tests/jdftx/_conftest_old.py delete mode 100644 tests/jdftx/jobs/Unittest_BaseJdftxMaker.py delete mode 100644 tests/jdftx/jobs/test_core_new.py delete mode 100644 tests/test_data/jdftx/default_test/inputs/init.in delete mode 100644 tests/test_data/jdftx/default_test/outputs/jdftx.out delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in delete mode 100644 tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index e706629097..106a7bcb82 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -5,6 +5,7 @@ from dataclasses import dataclass, field from pathlib import Path from typing import TYPE_CHECKING, Callable +import os from jobflow import Maker, Response, job import logging @@ -97,6 +98,7 @@ class BaseJdftxMaker(Maker): run_jdftx_kwargs: dict = field(default_factory=dict) task_document_kwargs: dict = field(default_factory=dict) + @jdftx_job def make(self, structure: Structure) -> Response: """Run a JDFTx calculation. @@ -110,7 +112,6 @@ def make(self, structure: Structure) -> Response: Response: A response object containing the output, detours and stop commands of the JDFTx run. """ - print(structure) # write jdftx input files write_jdftx_input_set( structure, self.input_set_generator, **self.write_input_set_kwargs @@ -119,7 +120,7 @@ def make(self, structure: Structure) -> Response: # run jdftx run_jdftx(**self.run_jdftx_kwargs) - current_dir = Path.cwd() + current_dir = os.getcwd() task_doc = get_jdftx_task_document(current_dir, **self.task_document_kwargs) stop_children = should_stop_children(task_doc) diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index 516cbf3ca0..859004da2a 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -7,7 +7,7 @@ from typing import TYPE_CHECKING from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.sets.core import RelaxSetGenerator +from atomate2.jdftx.sets.core import SinglePointSetGenerator if TYPE_CHECKING: from atomate2.jdftx.sets.base import JdftxInputGenerator @@ -17,8 +17,8 @@ @dataclass -class RelaxMaker(BaseJdftxMaker): +class SinglePointMaker(BaseJdftxMaker): """Maker to create JDFTx ionic optimization job""" - name: str = "relax" - input_set_generator: JdftxInputGenerator = field(default_factory=RelaxSetGenerator) + name: str = "single_point" + input_set_generator: JdftxInputGenerator = field(default_factory=SinglePointSetGenerator) diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 8bedb16af5..5ef81c296d 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -11,7 +11,7 @@ @dataclass -class RelaxSetGenerator(JdftxInputGenerator): +class SinglePointSetGenerator(JdftxInputGenerator): """Class to generate JDFTx input sets that follow BEAST convention.""" default_settings: dict = field( diff --git a/tests/jdftx/_conftest_old.py b/tests/jdftx/_conftest_old.py deleted file mode 100644 index 2e331251c4..0000000000 --- a/tests/jdftx/_conftest_old.py +++ /dev/null @@ -1,133 +0,0 @@ -from __future__ import annotations - -import logging -logger = logging.getLogger(__name__) -from pathlib import Path -from typing import TYPE_CHECKING -import pytest -from monty.os.path import zpath as monty_zpath -from atomate2.jdftx.sets.base import FILE_NAMES -from atomate2.jdftx.io.jdftxinfile import JDFTXInfile - -if TYPE_CHECKING: - from collections.abc import Sequence - -logger = logging.getLogger("atomate2") - -_JFILES = "init.in" -_REF_PATHS = {} -_FAKE_RUN_JDFTX_KWARGS = {} - -def zpath(path: str | Path) -> Path: - return Path(monty_zpath(str(path))) - -@pytest.fixture(scope="session") -def jdftx_test_dir(test_dir): - return test_dir / "jdftx" - -#fixtures to get TaskDoc -@pytest.fixture -def mock_cwd(monkeypatch): - mock_path = Path("../../test_data/jdftx/default_test") - monkeypatch.setattr(Path, "cwd", lambda: mock_path) - -@pytest.fixture -def mock_filenames(monkeypatch): - monkeypatch.setitem(FILE_NAMES, "in", "inputs/init.in") - monkeypatch.setitem(FILE_NAMES, "out", "outputs/jdftx.out") - -@pytest.fixture -def run_function_jdftx(jdftx_test_dir): - def _run(ref_paths, fake_run_jdftx_kwargs=None): - _REF_PATHS.update(ref_paths) - _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs or {}) - logger.info("_run passed") - - yield _run - - _REF_PATHS.clear() - _FAKE_RUN_JDFTX_KWARGS.clear() - -#@pytest.fixture -#def mock_jdftx(monkeypatch, jdftx_test_dir): - - # import atomate2.jdftx.jobs.base - # import atomate2.jdftx.run - # from atomate2.jdftx.sets.base import JdftxInputGenerator - - # monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) - # monkeypatch.setattr(atomate2.jdftx.jobs.base, "run_jdftx", mock_run_jdftx) - # monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) -@pytest.fixture -def mock_run_jdftx(monkeypatch, *args, **kwargs): - from jobflow import CURRENT_JOB - import atomate2.jdftx.jobs.base - import atomate2.jdftx.run - monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) - - logger.info("mock_run called") - #name = CURRENT_JOB.job.name - name = "relax" - yield name - # ref_path = jdftx_test_dir / _REF_PATHS[name] - # fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS) - monkeypatch.undo() - - -@pytest.fixture -def mock_get_input_set(monkeypatch, *args, **kwargs): - from atomate2.jdftx.sets.base import JdftxInputGenerator - monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) - - logger.info("mock_input called") - get_input_set_orig = JdftxInputGenerator.get_input_set - yield get_input_set_orig(*args, **kwargs) - - monkeypatch.undo() - - -@pytest.fixture -def check_input(): - def _check_input(ref_path, input_settings: Sequence[str] = None): - logger.info("Checking inputs.") - - ref_input = JDFTXInfile.from_file(ref_path / "inputs" / "init.in") - user_input = JDFTXInfile.from_file(zpath("init.in")) - - keys_to_check = ( - set(user_input) if input_settings is None else set(input_settings) - ) - - results = {} - for key in keys_to_check: - user_val = user_input.get(key) - ref_val = ref_input.get(key) - results[key] = (user_val, ref_val) - logger.info("Checked inputs successfully.") - return results - return _check_input - - -def copy_cp2k_outputs(ref_path: str | Path): - import shutil - - output_path = ref_path / "outputs" - for output_file in output_path.iterdir(): - if output_file.is_file(): - shutil.copy(output_file, ".") - -# def fake_run_jdftx( -# ref_path: str | Path, -# input_settings: Sequence[str] = None, -# check_inputs: Sequence[Literal["init.in"]] = _JFILES, -# ) -> None: -# logger.info("Running fake JDFTx.") - # ref_path = Path(ref_path) - - # if "init.in" in check_inputs: - # results = check_input(ref_path, input_settings) - # for key, (user_val, ref_val) in results.items(): - # assert user_val == ref_val, f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" - - - # logger.info("Verified inputs successfully") \ No newline at end of file diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index fcbd4cec42..2e33337d31 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -1,13 +1,18 @@ from __future__ import annotations import logging +import os logger = logging.getLogger(__name__) from pathlib import Path from typing import TYPE_CHECKING, Literal import pytest from monty.io import zopen from monty.os.path import zpath as monty_zpath +from contextlib import contextmanager from atomate2.jdftx.sets.base import FILE_NAMES +from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +from jobflow import CURRENT_JOB +import shutil if TYPE_CHECKING: from collections.abc import Sequence @@ -15,8 +20,8 @@ logger = logging.getLogger("atomate2") _JFILES = "init.in" -_REF_PATHS = {} -_FAKE_RUN_JDFTX_KWARGS = {} +_REF_PATHS: dict[str, str | Path] = {} +_FAKE_RUN_JDFTX_KWARGS: dict[str, dict] = {} def zpath(path: str | Path) -> Path: return Path(monty_zpath(str(path))) @@ -24,13 +29,14 @@ def zpath(path: str | Path) -> Path: @pytest.fixture(scope="session") def jdftx_test_dir(test_dir): return test_dir / "jdftx" -# tests/test_data/jdftx -#fixtures to get TaskDoc @pytest.fixture -def mock_cwd(monkeypatch): - mock_path = Path("../../test_data/jdftx/default_test") - monkeypatch.setattr(Path, "cwd", lambda: mock_path) +def mock_cwd(monkeypatch, request): + test_name = request.param + print(f"test_name: {test_name}") + mock_path = Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}" + monkeypatch.setattr(os, "getcwd", lambda: mock_path) + @pytest.fixture def mock_filenames(monkeypatch): @@ -38,20 +44,19 @@ def mock_filenames(monkeypatch): monkeypatch.setitem(FILE_NAMES, "out", "outputs/jdftx.out") @pytest.fixture -def mock_jdftx(monkeypatch, jdftx_test_dir): - +def mock_jdftx(monkeypatch, jdftx_test_dir: Path): import atomate2.jdftx.jobs.base import atomate2.jdftx.run from atomate2.jdftx.sets.base import JdftxInputGenerator - + def mock_run_jdftx(*args, **kwargs): - from jobflow import CURRENT_JOB #attributes: jobflow.Job and jobflow.JobStore - #name = CURRENT_JOB.job.name - name = "relax" + name = CURRENT_JOB.job.name + print(f"name:", name) ref_path = jdftx_test_dir / _REF_PATHS[name] - fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS) logger.info("mock_run called") + fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS) + get_input_set_orig = JdftxInputGenerator.get_input_set @@ -70,6 +75,7 @@ def _run(ref_paths, fake_run_jdftx_kwargs=None): _REF_PATHS.update(ref_paths) _FAKE_RUN_JDFTX_KWARGS.update(fake_run_jdftx_kwargs) logger.info("_run passed") + yield _run monkeypatch.undo() @@ -78,43 +84,53 @@ def _run(ref_paths, fake_run_jdftx_kwargs=None): def fake_run_jdftx( - ref_path: str | Path, - input_settings: Sequence[str] = (), - check_inputs: Sequence[Literal["init.in"]] = _JFILES, -) -> None: - + ref_path: str | Path, + input_settings: Sequence[str] = None, + check_inputs: Sequence[Literal["init.in"]] = _JFILES, + clear_inputs: bool = True, +): logger.info("Running fake JDFTx.") ref_path = Path(ref_path) if "init.in" in check_inputs: - check_input(ref_path, input_settings) + results = check_input(ref_path, input_settings) + for key, (user_val, ref_val) in results.items(): + assert user_val == ref_val, f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" logger.info("Verified inputs successfully") + + if clear_inputs: + clear_jdftx_inputs() + copy_jdftx_outputs(ref_path) -#@pytest.fixture -def check_input(ref_path, input_settings: Sequence[str] = (),): - - from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +def check_input(ref_path, input_settings: Sequence[str] = None): logger.info("Checking inputs.") ref_input = JDFTXInfile.from_file(ref_path / "inputs" / "init.in") user_input = JDFTXInfile.from_file(zpath("init.in")) - print(f"ref_input:", ref_input) - print(f"user_input:", user_input) - # user_string = " ".join(user_input.get_str().lower().split()) - # user_hash = md5(user_string.encode("utf-8")).hexdigest() - # ref_string = " ".join(ref_input.get_str().lower().split()) - # ref_hash = md5(ref_string.encode("utf-8")).hexdigest() + keys_to_check = ( + set(user_input) if input_settings is None else set(input_settings) + ) -# if ref_hash != user_hash: - # raise ValueError("Cp2k Inputs do not match!") + results = {} + for key in keys_to_check: + user_val = user_input.get(key) + ref_val = ref_input.get(key) + results[key] = (user_val, ref_val) + + return results -def copy_cp2k_outputs(ref_path: str | Path): - import shutil +def clear_jdftx_inputs(): + if (file_path:= zpath("init.in")).exists(): + file_path.unlink() + print(f"Deleting file: {file_path.resolve()}") + logger.info("Cleared jdftx inputs") +def copy_jdftx_outputs(ref_path: Path): + import os output_path = ref_path / "outputs" for output_file in output_path.iterdir(): if output_file.is_file(): - shutil.copy(output_file, ".") + shutil.copy(output_file, ".") \ No newline at end of file diff --git a/tests/jdftx/jobs/Unittest_BaseJdftxMaker.py b/tests/jdftx/jobs/Unittest_BaseJdftxMaker.py deleted file mode 100644 index 81285cac49..0000000000 --- a/tests/jdftx/jobs/Unittest_BaseJdftxMaker.py +++ /dev/null @@ -1,85 +0,0 @@ -from __future__ import annotations - -import unittest -from pathlib import Path -from unittest.mock import patch - -import stackprinter -from pymatgen.core import Structure - -from atomate2.jdftx.jobs.base import BaseJdftxMaker - -stackprinter.set_excepthook(style="darkbg2") - - -class TestBaseJdftxMaker(unittest.TestCase): - def setUp(self): - # Create a simple cubic structure for testing - lattice = [ - [3.8401979337, 0.00, 0.00], - [0.00, 3.8401979337, 0.00], - [0.00, 0.00, 3.8401979337], - ] - species = ["Sr", "Ti", "O", "O", "O"] - coords = [ - [0.00, 0.00, 0.00], - [0.50, 0.50, 0.50], - [0.50, 0.50, 0.00], - [0.50, 0.00, 0.50], - [0.00, 0.50, 0.50], - ] - self.structure = Structure(lattice, species, coords) - - # Initialize the BaseJdftxMaker - self.maker = BaseJdftxMaker() - - @patch("atomate2.jdftx.jobs.base.write_jdftx_input_set") - @patch("atomate2.jdftx.jobs.base.run_jdftx") - @patch("atomate2.jdftx.jobs.base.Path.cwd") - @patch("atomate2.jdftx.jobs.base.Path.glob") - @patch("atomate2.jdftx.jobs.base.Path.is_file") - def test_make( - self, mock_is_file, mock_glob, mock_cwd, mock_run_jdftx, mock_write_input - ): - print("\nStarting test_make") - - # Set up mocks - mock_cwd.return_value = Path("/fake/path") - mock_files = [Path("/fake/path/file1.txt"), Path("/fake/path/file2.txt")] - mock_glob.return_value = mock_files - mock_is_file.return_value = True # Assume all paths are files - - print(f"Mock setup complete. mock_files: {mock_files}") - - # Run the make method - print("Before make() call") - response = self.maker.make(self.structure) - print("After make() call") - - print("\nAssertions:") - print("mock_write_input called:", mock_write_input.call_count, "times") - print("mock_run_jdftx called:", mock_run_jdftx.call_count, "times") - print("mock_cwd called:", mock_cwd.call_count, "times") - print("mock_glob called:", mock_glob.call_count, "times") - print(f"mock_is_file called: {mock_is_file.call_count} times") - - # Check that write_jdftx_input_set was called - mock_write_input.assert_called_once() - - # Check that run_jdftx was called - mock_run_jdftx.assert_called_once() - mock_cwd.assert_called_once() - mock_glob.assert_called_once_with("*") - - # Check the Response object - self.assertEqual(response.output["directory"], "/fake/path") - # self.assertEqual(response.output['files'], ['/fake/path/file1.txt', '/fake/path/file2.txt']) - self.assertEqual(response.output["files"], [str(f) for f in mock_files]) - self.assertEqual(response.stored_data["job_type"], "JDFTx") - self.assertEqual(response.stored_data["status"], "completed") - - print("Repsonse:", response) - - -if __name__ == "__main__": - unittest.main() diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index 07662e9c8c..8185a00952 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -2,27 +2,27 @@ from unittest.mock import patch from jobflow import run_locally -from atomate2.jdftx.jobs.core import RelaxMaker -from atomate2.jdftx.sets.core import RelaxSetGenerator +from atomate2.jdftx.jobs.core import SinglePointMaker +from atomate2.jdftx.sets.core import SinglePointSetGenerator from atomate2.jdftx.jobs.base import BaseJdftxMaker +from atomate2.jdftx.schemas.task import TaskDoc -#@patch('atomate2.jdftx.jobs.base.BaseJdftxMaker.make') -#@patch('atomate2.jdftx.jobs.base.write_jdftx_input_set') -def test_static_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames): +@pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) +def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): - ref_paths = {"relax": "default_test"} + ref_paths = {"single_point": "sp_test"} fake_run_jdftx_kwargs = {} - mock_jdftx(ref_paths, fake_run_jdftx_kwargs) #updates _REF_PATHS and _FAKE_RUN_JDFTX_KWARGS & monkeypatches - #run_jdftx and get_input_set + mock_jdftx(ref_paths, fake_run_jdftx_kwargs) - maker = RelaxMaker(input_set_generator=RelaxSetGenerator()) + maker = SinglePointMaker(input_set_generator=SinglePointSetGenerator()) job = maker.make(si_structure) - #responses = run_locally(job, create_folders=True, ensure_success=True) + responses = run_locally(job, create_folders=True, ensure_success=True) + output1 = responses[job.uuid][1].output + assert isinstance(output1, TaskDoc) - diff --git a/tests/jdftx/jobs/test_core_new.py b/tests/jdftx/jobs/test_core_new.py deleted file mode 100644 index f984e4041c..0000000000 --- a/tests/jdftx/jobs/test_core_new.py +++ /dev/null @@ -1,29 +0,0 @@ -import pytest -from unittest.mock import patch -from jobflow import run_locally - -from atomate2.jdftx.jobs.core import SinglePointMaker -from atomate2.jdftx.sets.core import SinglePoint_SetGenerator -from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.schemas.task import TaskDoc - - -def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames): - - ref_paths = {"single_point": "sp_test"} - - fake_run_jdftx_kwargs = {} - - mock_jdftx(ref_paths, fake_run_jdftx_kwargs) - - maker = SinglePointMaker(input_set_generator=SinglePoint_SetGenerator()) - - job = maker.make(si_structure) - - - responses = run_locally(job, create_folders=True, ensure_success=True) - # output1 = responses[job.uuid][1].output - # assert isinstance(output1, TaskDoc) - - - diff --git a/tests/test_data/jdftx/default_test/inputs/init.in b/tests/test_data/jdftx/default_test/inputs/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/default_test/inputs/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/default_test/outputs/jdftx.out b/tests/test_data/jdftx/default_test/outputs/jdftx.out deleted file mode 100644 index 85c47d96cc..0000000000 --- a/tests/test_data/jdftx/default_test/outputs/jdftx.out +++ /dev/null @@ -1,322 +0,0 @@ - -*************** JDFTx 1.7.0 *************** - -Start date and time: Wed Sep 11 15:33:52 2024 -Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out -Running on hosts (process indices): 6dd72344048b (0) -Divided in process groups (process indices): 0 (0) -Resource initialization completed at t[s]: 0.00 -Run totals: 1 processes, 10 threads, 0 GPUs - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -coords-type Cartesian -core-overlap-check vector -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End ElecDensity Ecomponents -dump-name water.$VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-08 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 -ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 -ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 -ion-species GBRV/h_pbe.uspp -ion-species GBRV/o_pbe.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 10.000000000000000 0.000000000000000 0.000000000000000 \ - 0.000000000000000 10.000000000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 10.000000000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 - - - ----------- Setting up symmetries ---------- - -Found 48 point-group symmetries of the bravais lattice -Found 4 space-group symmetries with basis -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10 0 0 ] -[ 0 10 0 ] -[ 0 0 10 ] -unit cell volume = 1000 -G = -[ 0.628319 0 0 ] -[ 0 0.628319 0 ] -[ 0 0 0.628319 ] -Minimum fftbox size, Smin = [ 48 48 48 ] -Chosen fftbox size, S = [ 48 48 48 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 10 0 0 ] -[ 0 10 0 ] -[ 0 0 10 ] -unit cell volume = 1000 -G = -[ 0.628319 0 0 ] -[ 0 0.628319 0 ] -[ 0 0 0.628319 ] -Minimum fftbox size, Smin = [ 44 44 44 ] -Chosen fftbox size, S = [ 48 48 48 ] -Disabling tighter grid as its sample count matches original. - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': - Title: H. Created by USPP 7.3.6 on 2-4-15 - Reference state energy: -0.458849. 1 valence electrons in orbitals: - |100> occupation: 1 eigenvalue: -0.238595 - lMax: 0 lLocal: 1 QijEcut: 6 - 2 projectors sampled on a log grid with 395 points: - l: 0 eig: -0.238595 rCut: 1.2 - l: 0 eig: 1.000000 rCut: 1.2 - Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.20 bohrs. - -Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': - Title: O. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -15.894388. 6 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.878823 - |210> occupation: 4 eigenvalue: -0.332131 - lMax: 2 lLocal: 2 QijEcut: 6 - 5 projectors sampled on a log grid with 511 points: - l: 0 eig: -0.878823 rCut: 1.25 - l: 0 eig: 0.000000 rCut: 1.25 - l: 1 eig: -0.332132 rCut: 1.25 - l: 1 eig: 0.000000 rCut: 1.25 - l: 2 eig: 1.000000 rCut: 1.25 - Partial core density with radius 0.7 - Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 3 total atoms. - -Folded 1 k-points by 1x1x1 to 1 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 8.000000 nBands: 4 nStates: 1 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 4337.000 , ideal nbasis = 4272.076 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 3.321925 bohr. -Real space sum over 1331 unit cells with max indices [ 5 5 5 ] -Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -H pseudo-atom occupations: s ( 1 ) -O pseudo-atom occupations: s ( 2 ) p ( 4 ) - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93 - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Total energy minimization: - T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 1.15 - - --------- Electronic minimization ----------- -ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 -ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 -ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74 -ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96 -ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17 -ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38 -ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60 -ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81 -ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02 -ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24 -ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45 -ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67 -ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89 -ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11 -ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32 -ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53 -ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian - -# Ionic positions in cartesian coordinates: -ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 -ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 -ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 - -# Forces in Cartesian coordinates: -force H 0.000000000000000 0.004267030393686 0.003209492059085 1 -force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 -force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 - -# Energy components: - Eewald = -2.1027929252573574 - EH = 12.6242865741920696 - Eloc = -34.0924822166704402 - Enl = 2.2283604612009782 - Exc = -4.3528349652691771 - Exc_core = 0.0650494059523429 - KE = 8.3648599170556359 -------------------------------------- - Etot = -17.2655537487959485 - -IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state H +0.433 +0.433 -# oxidation-state O -0.751 - - -Dumping 'water.n' ... done -Dumping 'water.Ecomponents' ... done -End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69) -Done! diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-35-24-958821-75623/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-42-18-796213-65840/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-45-11-059244-95432/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-21-48-01-268348-36898/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-18-13-040951-63478/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-19-06-942028-76096/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-25-54-870346-26310/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-29-52-000106-77791/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-22-39-36-699526-61934/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - diff --git a/tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in b/tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in deleted file mode 100644 index 920bf4de88..0000000000 --- a/tests/test_data/jdftx/sp_test/job_2024-09-18-23-11-08-951956-75337/init.in +++ /dev/null @@ -1,36 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -lattice \ - 6.328500573514 2.109500191171 0.000000000000 \ - 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State - From c00c8b690ccb2e98c4d518c33170705b0aaeb19e Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Thu, 26 Sep 2024 09:57:06 -0600 Subject: [PATCH 160/203] final core tests --- input.in | 0 jdftxcov.xml | 101 ++ src/atomate2/jdftx/io/jdftxoutfileslice.py | 3 +- src/atomate2/jdftx/jobs/core.py | 17 +- src/atomate2/jdftx/jobs/test_run.py | 15 + src/atomate2/jdftx/run.py | 10 +- src/atomate2/jdftx/sets/base.py | 1 + src/atomate2/jdftx/sets/core.py | 36 + src/inputs.in | 33 - src/jdftx.out | 18 - src/std_err.txt | 0 tests/jdftx/conftest.py | 4 +- tests/jdftx/jobs/input.in | 0 tests/jdftx/jobs/output.out | 0 tests/jdftx/jobs/std_err.txt | 2 - tests/jdftx/jobs/test_core.py | 36 +- tests/jdftx/sets/test_core.py | 51 +- .../jdftx/ionicmin_test/inputs/init.in | 2 + .../jdftx/ionicmin_test/outputs/jdftx.out | 556 ++++++ .../jdftx/latticemin_test/inputs}/init.in | 4 +- .../jdftx/latticemin_test/outputs/jdftx.out | 1576 +++++++++++++++++ 21 files changed, 2388 insertions(+), 77 deletions(-) delete mode 100644 input.in create mode 100644 jdftxcov.xml create mode 100644 src/atomate2/jdftx/jobs/test_run.py delete mode 100644 src/inputs.in delete mode 100644 src/jdftx.out delete mode 100644 src/std_err.txt delete mode 100644 tests/jdftx/jobs/input.in delete mode 100644 tests/jdftx/jobs/output.out delete mode 100644 tests/jdftx/jobs/std_err.txt rename init.in => tests/test_data/jdftx/ionicmin_test/inputs/init.in (95%) create mode 100644 tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out rename tests/{jdftx/jobs => test_data/jdftx/latticemin_test/inputs}/init.in (94%) create mode 100644 tests/test_data/jdftx/latticemin_test/outputs/jdftx.out diff --git a/input.in b/input.in deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/jdftxcov.xml b/jdftxcov.xml new file mode 100644 index 0000000000..b129ce667c --- /dev/null +++ b/jdftxcov.xml @@ -0,0 +1,101 @@ + + + + + + /Users/sophi/envs/jobflow_py310/src/atomate2/src/atomate2/jdftx/jobs + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py index c315739734..c9c93c07c8 100644 --- a/src/atomate2/jdftx/io/jdftxoutfileslice.py +++ b/src/atomate2/jdftx/io/jdftxoutfileslice.py @@ -765,7 +765,8 @@ def _set_orb_fillings(self) -> None: Calculate and set homo and lumo fillings """ - if self.broadening_type is not None: + + if self.broadening_type is not None and self.efermi is not None: self.homo_filling = (2 / self.nspin) * self.calculate_filling( self.broadening_type, self.broadening, self.homo, self.efermi ) diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index 859004da2a..84587ba323 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -7,7 +7,8 @@ from typing import TYPE_CHECKING from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.sets.core import SinglePointSetGenerator +from atomate2.jdftx.sets.core import SinglePointSetGenerator, IonicMinSetGenerator, LatticeMinSetGenerator + if TYPE_CHECKING: from atomate2.jdftx.sets.base import JdftxInputGenerator @@ -22,3 +23,17 @@ class SinglePointMaker(BaseJdftxMaker): name: str = "single_point" input_set_generator: JdftxInputGenerator = field(default_factory=SinglePointSetGenerator) + +@dataclass +class IonicMinMaker(BaseJdftxMaker): + """Maker to create JDFTx ionic optimization job""" + + name: str = "ionic_min" + input_set_generator: JdftxInputGenerator = field(default_factory=IonicMinSetGenerator) + +@dataclass +class LatticeMinMaker(BaseJdftxMaker): + """Maker to create JDFTx lattice optimization job""" + + name: str = "lattice_min" + input_set_generator: JdftxInputGenerator = field(default_factory=LatticeMinSetGenerator) \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/test_run.py b/src/atomate2/jdftx/jobs/test_run.py new file mode 100644 index 0000000000..9ec6ae5dca --- /dev/null +++ b/src/atomate2/jdftx/jobs/test_run.py @@ -0,0 +1,15 @@ +from atomate2.jdftx.sets.core import IonicMinSetGenerator, LatticeMinSetGenerator +from atomate2.jdftx.jobs.core import IonicMinMaker, LatticeMinMaker +from pymatgen.core import Structure +from pathlib import Path +from jobflow import run_locally +from atomate2.jdftx.run import run_jdftx + +# curr_dir = (Path(__file__).resolve().parent / f"../../../../tests/test_data/structures/Si.cif").resolve() +# si_structure = Structure.from_file(curr_dir) +# maker = LatticeMinMaker(input_set_generator=LatticeMinSetGenerator()) +# job = maker.make(si_structure) +# responses = run_locally(job, create_folders=True, ensure_success=True) + +run = run_jdftx() + diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index a95a98c401..f666ec4074 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -9,6 +9,8 @@ from atomate2 import SETTINGS from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc +import os + class JobType(ValueEnum): @@ -17,17 +19,23 @@ class JobType(ValueEnum): NORMAL = "normal" # Only running through Custodian now, can add DIRECT method later. +def get_jdftx_cmd(): + current_dir = os.getcwd() + return f"docker run -t --rm -v {current_dir}:/root/research jdftx jdftx" def run_jdftx( job_type: JobType | str = JobType.NORMAL, - jdftx_cmd: str = SETTINGS.JDFTX_CMD, + jdftx_cmd: str = None, jdftx_job_kwargs: dict[str, Any] = None, ) -> None: jdftx_job_kwargs = jdftx_job_kwargs or {} + if jdftx_cmd is None: + jdftx_cmd = get_jdftx_cmd() if job_type == JobType.NORMAL: job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs) + print("input file", job.input_file) job.run() diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index f52285b4ec..5a53c45d5d 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -69,6 +69,7 @@ def write_input( jdftxinput = condense_jdftxinputs(self.jdftxinput, self.jdftxstructure) jdftxinput.write_file(filename=(directory / infile)) + print(f"Wrote JDFTx input file to {directory / infile}") @staticmethod def from_directory( diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 5ef81c296d..f131a7b320 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -25,3 +25,39 @@ class SinglePointSetGenerator(JdftxInputGenerator): "fluid-anion": {"name": "F-", "concentration": 0.5}, } ) + +@dataclass +class IonicMinSetGenerator(JdftxInputGenerator): + """Class to generate JDFTx relax sets.""" + + default_settings: dict = field( + default_factory=lambda: { + **_BASE_JDFTX_SET, + "elec-initial-magnetization": {"M": 5, "constrain": False}, + "fluid": {"type": "LinearPCM"}, + "pcm-variant": "CANDLE", + "fluid-solvent": {"name": "H2O"}, + "fluid-cation": {"name": "Na+", "concentration": 0.5}, + "fluid-anion": {"name": "F-", "concentration": 0.5}, + "ionic-minimize": {"nIterations": 100}, + } + ) + + +@dataclass +class LatticeMinSetGenerator(JdftxInputGenerator): + """Class to generate JDFTx lattice minimization sets. """ + + default_settings: dict = field( + default_factory=lambda: { + **_BASE_JDFTX_SET, + "elec-initial-magnetization": {"M": 5, "constrain": False}, + "fluid": {"type": "LinearPCM"}, + "pcm-variant": "CANDLE", + "fluid-solvent": {"name": "H2O"}, + "fluid-cation": {"name": "Na+", "concentration": 0.5}, + "fluid-anion": {"name": "F-", "concentration": 0.5}, + "lattice-minimize": {"nIterations": 100}, + "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1}, + } + ) \ No newline at end of file diff --git a/src/inputs.in b/src/inputs.in deleted file mode 100644 index cb8346b20d..0000000000 --- a/src/inputs.in +++ /dev/null @@ -1,33 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 0 no -converge-empty-states yes - -lattice-minimize \ - nIterations 0 -electronic-minimize \ - nIterations 100 \ - energyDiffThreshold 1e-07 - -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End bandProjections -dump End DOS -band-projection-params yes no diff --git a/src/jdftx.out b/src/jdftx.out deleted file mode 100644 index 988cc42d72..0000000000 --- a/src/jdftx.out +++ /dev/null @@ -1,18 +0,0 @@ - -*************** JDFTx 1.7.0 *************** - -Start date and time: Wed Sep 11 15:26:38 2024 -Executable jdftx with command-line: -i input-tutorial.in -Running on hosts (process indices): 235368e547b6 (0) -Divided in process groups (process indices): 0 (0) -Resource initialization completed at t[s]: 0.00 -Run totals: 1 processes, 10 threads, 0 GPUs -Could not open file 'input-tutorial.in' for reading. --------------------------------------------------------------------------- -MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD -with errorcode 1. - -NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. -You may or may not see output from other processes, depending on -exactly when Open MPI kills them. --------------------------------------------------------------------------- diff --git a/src/std_err.txt b/src/std_err.txt deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 2e33337d31..c3235548f2 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -34,7 +34,7 @@ def jdftx_test_dir(test_dir): def mock_cwd(monkeypatch, request): test_name = request.param print(f"test_name: {test_name}") - mock_path = Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}" + mock_path = (Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}").resolve() monkeypatch.setattr(os, "getcwd", lambda: mock_path) @@ -55,7 +55,7 @@ def mock_run_jdftx(*args, **kwargs): print(f"name:", name) ref_path = jdftx_test_dir / _REF_PATHS[name] logger.info("mock_run called") - fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS) + fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS, clear_inputs=False) get_input_set_orig = JdftxInputGenerator.get_input_set diff --git a/tests/jdftx/jobs/input.in b/tests/jdftx/jobs/input.in deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/jdftx/jobs/output.out b/tests/jdftx/jobs/output.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/jdftx/jobs/std_err.txt b/tests/jdftx/jobs/std_err.txt deleted file mode 100644 index d60e63416d..0000000000 --- a/tests/jdftx/jobs/std_err.txt +++ /dev/null @@ -1,2 +0,0 @@ -docker: Error response from daemon: create $PWD: "$PWD" includes invalid characters for a local volume name, only "[a-zA-Z0-9][a-zA-Z0-9_.-]" are allowed. If you intended to pass a host directory, use absolute path. -See 'docker run --help'. diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index 8185a00952..b52f3299a1 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -2,8 +2,8 @@ from unittest.mock import patch from jobflow import run_locally -from atomate2.jdftx.jobs.core import SinglePointMaker -from atomate2.jdftx.sets.core import SinglePointSetGenerator +from atomate2.jdftx.jobs.core import SinglePointMaker, IonicMinMaker, LatticeMinMaker +from atomate2.jdftx.sets.core import SinglePointSetGenerator, IonicMinSetGenerator, LatticeMinSetGenerator from atomate2.jdftx.jobs.base import BaseJdftxMaker from atomate2.jdftx.schemas.task import TaskDoc @@ -25,4 +25,36 @@ def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir) assert isinstance(output1, TaskDoc) +@pytest.mark.parametrize("mock_cwd", ["ionicmin_test"], indirect=True) +def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): + ref_paths = {"ionic_min": "ionicmin_test"} + + fake_run_jdftx_kwargs = {} + + mock_jdftx(ref_paths, fake_run_jdftx_kwargs) + + maker = IonicMinMaker(input_set_generator=IonicMinSetGenerator()) + + job = maker.make(si_structure) + + responses = run_locally(job, create_folders=True, ensure_success=True) + output1 = responses[job.uuid][1].output + assert isinstance(output1, TaskDoc) + +@pytest.mark.parametrize("mock_cwd", ["latticemin_test"], indirect=True) +def test_latticemin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): + + ref_paths = {"lattice_min": "latticemin_test"} + + fake_run_jdftx_kwargs = {} + + mock_jdftx(ref_paths, fake_run_jdftx_kwargs) + + maker = LatticeMinMaker(input_set_generator=LatticeMinSetGenerator()) + + job = maker.make(si_structure) + + responses = run_locally(job, create_folders=True, ensure_success=True) + output1 = responses[job.uuid][1].output + assert isinstance(output1, TaskDoc) \ No newline at end of file diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py index bca009c401..7a5e2a674f 100644 --- a/tests/jdftx/sets/test_core.py +++ b/tests/jdftx/sets/test_core.py @@ -1,22 +1,43 @@ import pytest +from atomate2.jdftx.sets.core import SinglePointSetGenerator +from atomate2.jdftx.sets.base import JdftxInputGenerator +from atomate2.jdftx.sets.core import IonicMinSetGenerator +from atomate2.jdftx.sets.core import LatticeMinSetGenerator +@pytest.fixture +def basis_and_potential(): + return { + "fluid-cation": {"name": "Na+", "concentration": 1.0}, + "fluid-anion": {"name": "F-", "concentration": 1.0}, -@pytest.mark.parametrize( - "deleteme", - [ - ("delete this"), - ], -) -def test_input_generators(deleteme): - # from atomate2.jdftx.sets.core import ( - # RelaxSetGenerator, - # ) - # from atomate2.jdftx.sets.base import JdftxInputSet + } - # gen = RelaxSetGenerator() - print(deleteme) - assert len(deleteme) +def test_singlepoint_generator(si_structure, basis_and_potential): + gen = SinglePointSetGenerator(user_settings=basis_and_potential) + input_set = gen.get_input_set(si_structure) + jdftx_input = input_set.jdftxinput + assert jdftx_input["fluid-cation"]["concentration"] == 1.0 + assert jdftx_input["lattice-minimize"]["nIterations"] == 0 -assert True +def test_default_generator(si_structure, basis_and_potential): + + gen = JdftxInputGenerator(user_settings=basis_and_potential) + input_set = gen.get_input_set(si_structure) + jdftx_input = input_set.jdftxinput + assert jdftx_input["fluid-cation"]["concentration"] == 1.0 + +def test_ionicmin_generator(si_structure, basis_and_potential): + + gen = IonicMinSetGenerator(user_settings=basis_and_potential) + input_set = gen.get_input_set(si_structure) + jdftx_input = input_set.jdftxinput + assert jdftx_input["ionic-minimize"]["nIterations"] == 100 + +def test_latticemin_generator(si_structure, basis_and_potential): + + gen = LatticeMinSetGenerator(user_settings=basis_and_potential) + input_set = gen.get_input_set(si_structure) + jdftx_input = input_set.jdftxinput + assert jdftx_input["lattice-minimize"]["nIterations"] == 100 \ No newline at end of file diff --git a/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in similarity index 95% rename from init.in rename to tests/test_data/jdftx/ionicmin_test/inputs/init.in index 920bf4de88..7d3da893e3 100644 --- a/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -18,6 +18,8 @@ spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes +ionic-minimize \ + nIterations 100 lattice-minimize \ nIterations 0 electronic-minimize \ diff --git a/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out b/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out new file mode 100644 index 0000000000..560a6787d3 --- /dev/null +++ b/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out @@ -0,0 +1,556 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 25 17:32:00 2024 +Executable jdftx with command-line: -i init.in -o jdftx.out +Running on hosts (process indices): 753d3a41aa19 (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Dtot +dump-name jdftx.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 5.000000 no +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion-species /usr/local/share/jdftx/pseudopotentials/GBRV/$ID_pbe_v1.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 1 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 0 0 0 +latt-scale 1 1 1 +lattice \ + 6.328500573514000 2.109500191171000 0.000000000000000 \ + 0.000000000000000 5.966567560367000 0.000000000000000 \ + 3.653761509685000 3.653761509685000 7.307523019371000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 +G = +[ 0.992839 -0.351022 0 ] +[ 0 1.05307 0 ] +[ -0.49642 -0.351022 0.859824 ] +Minimum fftbox size, Smin = [ 36 36 36 ] +Chosen fftbox size, S = [ 36 36 36 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 +G = +[ 0.992839 -0.351022 0 ] +[ 0 1.05307 0 ] +[ -0.49642 -0.351022 0.859824 ] +Minimum fftbox size, Smin = [ 32 32 32 ] +Chosen fftbox size, S = [ 32 32 32 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/si_pbe_v1.uspp': + Title: Si. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -4.599342. 4 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -0.397366 + |310> occupation: 2 eigenvalue: -0.149981 + lMax: 2 lLocal: 3 QijEcut: 5 + 6 projectors sampled on a log grid with 627 points: + l: 0 eig: -0.397364 rCut: 1.6 + l: 0 eig: 1.000000 rCut: 1.6 + l: 1 eig: -0.149982 rCut: 1.6 + l: 1 eig: 1.000000 rCut: 1.6 + l: 2 eig: -0.100000 rCut: 1.7 + l: 2 eig: 0.100000 rCut: 1.7 + Partial core density with radius 1.45 + Transforming core density to a uniform radial grid of dG=0.02 with 1820 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1820 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1820 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 2 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 8 nStates: 2 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 1243.000 , ideal nbasis = 1178.785 + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Si: C6: 160.10 Eh-a0^6 R0: 3.243 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.346852 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Si pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.307011178 nElectrons: 8.000000 magneticMoment: [ Abs: 5.84730 Tot: +5.84730 ] +LCAOMinimize: Iter: 0 F: -7.1149079126606809 |grad|_K: 1.463e-02 alpha: 1.000e+00 + FillingsUpdate: mu: +0.304825667 nElectrons: 8.000000 magneticMoment: [ Abs: 5.99989 Tot: +5.99989 ] +LCAOMinimize: Iter: 1 F: -7.1172863468691752 |grad|_K: 7.459e-03 alpha: 4.371e-01 linmin: 1.363e-01 cgtest: 3.770e-01 t[s]: 2.06 + FillingsUpdate: mu: +0.303285640 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 2 F: -7.1183957897465149 |grad|_K: 7.850e-04 alpha: 2.309e-01 linmin: -6.490e-02 cgtest: 2.833e-01 t[s]: 2.42 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.926354e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.077906e+00. + FillingsUpdate: mu: +0.303235463 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 3 F: -7.1184561337198815 |grad|_K: 4.786e-04 alpha: 6.744e-01 linmin: -4.454e-02 cgtest: 6.133e-01 t[s]: 3.11 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.302909025 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 4 F: -7.1184910067351064 |grad|_K: 4.879e-04 alpha: 1.964e+00 linmin: 3.765e-03 cgtest: -2.424e-01 t[s]: 3.62 + FillingsUpdate: mu: +0.302829497 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 5 F: -7.1184958382970835 |grad|_K: 2.815e-04 alpha: 2.213e-01 linmin: -3.622e-02 cgtest: 6.250e-01 t[s]: 3.99 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.639878e-01. + FillingsUpdate: mu: +0.302728749 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 6 F: -7.1185023312887203 |grad|_K: 2.518e-04 alpha: 1.049e+00 linmin: 3.568e-03 cgtest: -9.609e-02 t[s]: 4.57 + FillingsUpdate: mu: +0.302689798 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 7 F: -7.1185045761226693 |grad|_K: 1.137e-04 alpha: 4.487e-01 linmin: -4.021e-03 cgtest: 4.258e-01 t[s]: 4.89 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.346183e+00. + FillingsUpdate: mu: +0.302664006 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 8 F: -7.1185060533855244 |grad|_K: 1.212e-04 alpha: 1.405e+00 linmin: -3.870e-04 cgtest: -1.739e-02 t[s]: 5.27 + FillingsUpdate: mu: +0.302618844 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 9 F: -7.1185068729957841 |grad|_K: 1.068e-04 alpha: 6.658e-01 linmin: -7.706e-04 cgtest: -3.369e-02 t[s]: 5.53 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.997375e+00. + FillingsUpdate: mu: +0.302419492 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 10 F: -7.1185091688867130 |grad|_K: 2.673e-04 alpha: 2.402e+00 linmin: -2.998e-03 cgtest: 4.000e-03 t[s]: 5.88 + FillingsUpdate: mu: +0.302236311 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 11 F: -7.1185134611418350 |grad|_K: 9.921e-05 alpha: 4.186e-01 linmin: -6.494e-02 cgtest: 4.267e-02 t[s]: 6.13 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.255908e+00. + FillingsUpdate: mu: +0.302137515 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 12 F: -7.1185153634825902 |grad|_K: 2.440e-04 alpha: 1.485e+00 linmin: 1.494e-03 cgtest: -3.476e-01 t[s]: 6.47 + FillingsUpdate: mu: +0.302082173 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 13 F: -7.1185164794395703 |grad|_K: 3.314e-04 alpha: 1.566e-01 linmin: -7.084e-03 cgtest: 9.715e-01 t[s]: 6.73 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.698289e-01. + FillingsUpdate: mu: +0.302040808 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 14 F: -7.1185220483059908 |grad|_K: 2.696e-04 alpha: 5.489e-01 linmin: 5.155e-03 cgtest: -5.703e-01 t[s]: 7.06 + FillingsUpdate: mu: +0.302055174 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 15 F: -7.1185253030778419 |grad|_K: 5.130e-04 alpha: 7.312e-01 linmin: 1.300e-02 cgtest: 7.362e-01 t[s]: 7.31 + FillingsUpdate: mu: +0.302073970 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 16 F: -7.1185286734726958 |grad|_K: 4.184e-04 alpha: 1.814e-01 linmin: -4.280e-03 cgtest: 9.118e-01 t[s]: 7.57 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.302021752 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 17 F: -7.1185341453599733 |grad|_K: 2.666e-04 alpha: 3.816e-01 linmin: -2.553e-03 cgtest: 5.502e-02 t[s]: 7.82 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.144944e+00. + FillingsUpdate: mu: +0.302081568 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 18 F: -7.1185409817553289 |grad|_K: 3.312e-04 alpha: 1.165e+00 linmin: 9.976e-04 cgtest: -6.282e-02 t[s]: 8.15 + FillingsUpdate: mu: +0.302108416 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 19 F: -7.1185435850292924 |grad|_K: 1.451e-04 alpha: 2.984e-01 linmin: -1.732e-04 cgtest: 1.046e-01 t[s]: 8.41 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.952256e-01. + FillingsUpdate: mu: +0.302184113 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 20 F: -7.1185473018135665 |grad|_K: 2.556e-04 alpha: 2.087e+00 linmin: -2.225e-03 cgtest: -3.901e-04 t[s]: 8.74 + FillingsUpdate: mu: +0.302387367 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 21 F: -7.1185520507328448 |grad|_K: 3.399e-04 alpha: 9.074e-01 linmin: 1.527e-03 cgtest: -1.124e-01 t[s]: 8.98 + FillingsUpdate: mu: +0.302607865 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 22 F: -7.1185568708525198 |grad|_K: 3.011e-04 alpha: 5.269e-01 linmin: -5.814e-04 cgtest: 4.381e-01 t[s]: 9.23 + FillingsUpdate: mu: +0.302662344 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 23 F: -7.1185617271840691 |grad|_K: 1.505e-04 alpha: 6.613e-01 linmin: 6.690e-04 cgtest: 2.599e-02 t[s]: 9.48 + FillingsUpdate: mu: +0.302681855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 24 F: -7.1185627499713755 |grad|_K: 7.692e-05 alpha: 5.608e-01 linmin: 1.834e-04 cgtest: 3.309e-02 t[s]: 9.74 + FillingsUpdate: mu: +0.302681900 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 25 F: -7.1185628961628513 |grad|_K: 4.204e-05 alpha: 3.055e-01 linmin: -5.551e-05 cgtest: 1.320e-03 t[s]: 10.00 + FillingsUpdate: mu: +0.302673319 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 26 F: -7.1185630060545053 |grad|_K: 2.900e-05 alpha: 7.716e-01 linmin: 7.719e-04 cgtest: -4.340e-03 t[s]: 10.35 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + +Correction to mu due to finite nuclear width = -0.028767 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 12.04 + + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.302673322 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.118563006054552 |grad|_K: 1.883e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.286487261 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00026 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -7.241296219051419 |grad|_K: 6.391e-04 alpha: 1.745e+00 linmin: 4.922e-03 t[s]: 12.71 +ElecMinimize: Step increased F by 3.060576e-02, reducing alpha to 4.335610e-01. + FillingsUpdate: mu: +0.274271152 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00036 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.7 +ElecMinimize: Iter: 2 F: -7.260274864658370 |grad|_K: 7.353e-04 alpha: 4.336e-01 linmin: -2.681e-01 t[s]: 13.27 + FillingsUpdate: mu: +0.271156994 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00050 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.675 +ElecMinimize: Iter: 3 F: -7.265739952961672 |grad|_K: 2.351e-04 alpha: 2.702e-01 linmin: -3.735e-02 t[s]: 13.60 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.107346e-01. + FillingsUpdate: mu: +0.271550648 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00035 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.632 +ElecMinimize: Iter: 4 F: -7.267524192793697 |grad|_K: 1.584e-04 alpha: 1.252e+00 linmin: -6.035e-04 t[s]: 14.01 + FillingsUpdate: mu: +0.272221597 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00019 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.638 +ElecMinimize: Iter: 5 F: -7.268258698538252 |grad|_K: 1.064e-04 alpha: 1.444e+00 linmin: 1.015e-04 t[s]: 14.30 + FillingsUpdate: mu: +0.272389997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.626 +ElecMinimize: Iter: 6 F: -7.268577536050005 |grad|_K: 8.548e-05 alpha: 1.415e+00 linmin: 3.068e-04 t[s]: 14.60 + FillingsUpdate: mu: +0.272485744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.581 +ElecMinimize: Iter: 7 F: -7.268787309123969 |grad|_K: 6.777e-05 alpha: 1.447e+00 linmin: 1.221e-04 t[s]: 14.89 + FillingsUpdate: mu: +0.272661890 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.575 +ElecMinimize: Iter: 8 F: -7.268896007632874 |grad|_K: 4.366e-05 alpha: 1.193e+00 linmin: -2.559e-04 t[s]: 15.18 + FillingsUpdate: mu: +0.272860488 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.577 +ElecMinimize: Iter: 9 F: -7.268948385062250 |grad|_K: 3.453e-05 alpha: 1.372e+00 linmin: -9.890e-05 t[s]: 15.48 + FillingsUpdate: mu: +0.272910081 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.561 +ElecMinimize: Iter: 10 F: -7.268991024808239 |grad|_K: 3.644e-05 alpha: 1.783e+00 linmin: -5.086e-05 t[s]: 15.77 + FillingsUpdate: mu: +0.272667361 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.564 +ElecMinimize: Iter: 11 F: -7.269046755263231 |grad|_K: 3.774e-05 alpha: 2.098e+00 linmin: -1.150e-05 t[s]: 16.06 + FillingsUpdate: mu: +0.272433093 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.564 +ElecMinimize: Iter: 12 F: -7.269086633239140 |grad|_K: 2.576e-05 alpha: 1.401e+00 linmin: -9.249e-06 t[s]: 16.36 + FillingsUpdate: mu: +0.272434785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.544 +ElecMinimize: Iter: 13 F: -7.269103437872481 |grad|_K: 2.042e-05 alpha: 1.269e+00 linmin: 3.502e-05 t[s]: 16.65 + FillingsUpdate: mu: +0.272584481 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.55 +ElecMinimize: Iter: 14 F: -7.269120410052119 |grad|_K: 2.170e-05 alpha: 2.044e+00 linmin: 2.216e-05 t[s]: 16.95 + FillingsUpdate: mu: +0.272674896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.545 +ElecMinimize: Iter: 15 F: -7.269133114573433 |grad|_K: 1.337e-05 alpha: 1.354e+00 linmin: -2.662e-06 t[s]: 17.24 + FillingsUpdate: mu: +0.272651555 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.577 +ElecMinimize: Iter: 16 F: -7.269136732309902 |grad|_K: 7.203e-06 alpha: 1.016e+00 linmin: -8.117e-06 t[s]: 17.53 + FillingsUpdate: mu: +0.272622193 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.59 +ElecMinimize: Iter: 17 F: -7.269137996096680 |grad|_K: 4.696e-06 alpha: 1.220e+00 linmin: -9.452e-06 t[s]: 17.82 + FillingsUpdate: mu: +0.272617129 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.561 +ElecMinimize: Iter: 18 F: -7.269138534922837 |grad|_K: 3.202e-06 alpha: 1.224e+00 linmin: 1.454e-06 t[s]: 18.12 + FillingsUpdate: mu: +0.272623896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.583 +ElecMinimize: Iter: 19 F: -7.269138805691636 |grad|_K: 2.235e-06 alpha: 1.324e+00 linmin: 4.425e-06 t[s]: 18.41 + FillingsUpdate: mu: +0.272625534 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.592 +ElecMinimize: Iter: 20 F: -7.269138933592455 |grad|_K: 1.489e-06 alpha: 1.283e+00 linmin: 2.634e-06 t[s]: 18.70 + FillingsUpdate: mu: +0.272621647 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 21 F: -7.269138984463530 |grad|_K: 9.286e-07 alpha: 1.151e+00 linmin: 1.560e-09 t[s]: 18.99 + FillingsUpdate: mu: +0.272617812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.597 +ElecMinimize: Iter: 22 F: -7.269139007802639 |grad|_K: 6.889e-07 alpha: 1.357e+00 linmin: -7.105e-07 t[s]: 19.29 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.277e-05 +Vacuum energy after initial minimize, F = -7.269139007802639 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 19.56 + FillingsUpdate: mu: -0.050086852 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.269139018430067 |grad|_K: 4.717e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.95 + FillingsUpdate: mu: -0.050095466 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.434 +ElecMinimize: Iter: 1 F: -7.269139023754946 |grad|_K: 3.303e-07 alpha: 1.199e+00 linmin: -5.257e-10 t[s]: 20.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.33 + FillingsUpdate: mu: -0.050095169 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 2 F: -7.269139029747039 |grad|_K: 4.019e-07 alpha: 2.752e+00 linmin: -9.024e-11 t[s]: 20.49 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.783e-09 +Single-point solvation energy estimate, DeltaF = -0.000000021944399 + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 + +# Ionic positions in lattice coordinates: +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 + +# Forces in Lattice coordinates: +force Si -0.001029086579454 -0.001017871569470 -0.001000410553100 1 +force Si 0.001050974414728 0.001046953088279 0.001046523989185 1 + +# Energy components: + A_diel = -0.0000000004918113 + Eewald = -8.3399891663386878 + EH = 0.5620317763200284 + Eloc = -2.1231555561269126 + Enl = 1.4452827233682211 + EvdW = -0.0107073198415911 + Exc = -4.4981930587194787 + Exc_core = 1.6535525091522578 + KE = 4.0420434809581778 +------------------------------------- + Etot = -7.2691346117197977 + TS = 0.0000044180272413 +------------------------------------- + F = -7.2691390297470386 + +IonicMinimize: Iter: 0 F: -7.269139029747039 |grad|_K: 9.987e-05 t[s]: 20.81 +IonicMinimize: Converged (|grad|_K<1.000000e-04). + +#--- Lowdin population analysis --- +# oxidation-state Si +0.106 +0.106 +# magnetic-moments Si +2.897 +2.897 + + +Dumping 'jdftx.fillings' ... done +Dumping 'jdftx.wfns' ... done +Dumping 'jdftx.fluidState' ... done +Dumping 'jdftx.ionpos' ... done +Dumping 'jdftx.d_tot' ... done +Dumping 'jdftx.eigenvals' ... done +End date and time: Wed Sep 25 17:32:21 2024 (Duration: 0-0:00:20.86) +Done! diff --git a/tests/jdftx/jobs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in similarity index 94% rename from tests/jdftx/jobs/init.in rename to tests/test_data/jdftx/latticemin_test/inputs/init.in index 920bf4de88..7101760524 100644 --- a/tests/jdftx/jobs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -1,4 +1,4 @@ -latt-move-scale 0.0 0.0 0.0 +latt-move-scale 1.0 1.0 1.0 lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ @@ -19,7 +19,7 @@ elec-initial-magnetization 5 no converge-empty-states yes lattice-minimize \ - nIterations 0 + nIterations 100 electronic-minimize \ nIterations 100 \ energyDiffThreshold 1e-07 diff --git a/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out b/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out new file mode 100644 index 0000000000..d6b81af504 --- /dev/null +++ b/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out @@ -0,0 +1,1576 @@ + +*************** JDFTx 1.7.0 *************** + +Start date and time: Wed Sep 25 17:54:08 2024 +Executable jdftx with command-line: -i init.in -o jdftx.out +Running on hosts (process indices): dcc101dd4f22 (0) +Divided in process groups (process indices): 0 (0) +Resource initialization completed at t[s]: 0.00 +Run totals: 1 processes, 10 threads, 0 GPUs + + +Input parsed successfully to the following command list (including defaults): + +band-projection-params yes no +basis kpoint-dependent +converge-empty-states yes +coords-type Lattice +core-overlap-check none +coulomb-interaction Periodic +davidson-band-ratio 1.1 +dump End State Dtot +dump-name jdftx.$VAR +elec-cutoff 20 100 +elec-eigen-algo Davidson +elec-ex-corr gga-PBE +elec-initial-magnetization 5.000000 no +elec-smearing Fermi 0.001 +electronic-minimize \ + dirUpdateScheme FletcherReeves \ + linminMethod DirUpdateRecommended \ + nIterations 100 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-07 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +exchange-regularization WignerSeitzTruncated +fluid LinearPCM 298.000000 1.013250 +fluid-anion F- 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.24877 \ + Res 0 \ + tauNuc 343133 +fluid-cation Na+ 0.5 MeanFieldLJ \ + epsBulk 1 \ + pMol 0 \ + epsInf 1 \ + Pvap 0 \ + sigmaBulk 0 \ + Rvdw 2.19208 \ + Res 0 \ + tauNuc 343133 +fluid-ex-corr lda-TF lda-PZ +fluid-gummel-loop 10 1.000000e-05 +fluid-minimize \ + dirUpdateScheme PolakRibiere \ + linminMethod DirUpdateRecommended \ + nIterations 400 \ + history 15 \ + knormThreshold 1e-11 \ + maxThreshold no \ + energyDiffThreshold 0 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 6 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +fluid-solvent H2O 55.338 ScalarEOS \ + epsBulk 78.4 \ + pMol 0.92466 \ + epsInf 1.77 \ + Pvap 1.06736e-10 \ + sigmaBulk 4.62e-05 \ + Rvdw 2.61727 \ + Res 1.42 \ + tauNuc 343133 \ + poleEl 15 7 1 +forces-output-coords Positions +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 +ion-species /usr/local/share/jdftx/pseudopotentials/GBRV/$ID_pbe_v1.uspp +ion-width Ecut +ionic-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 0 \ + history 15 \ + knormThreshold 0.0001 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 +kpoint-folding 1 1 1 +latt-move-scale 1 1 1 +latt-scale 1 1 1 +lattice \ + 6.328500573514000 2.109500191171000 0.000000000000000 \ + 0.000000000000000 5.966567560367000 0.000000000000000 \ + 3.653761509685000 3.653761509685000 7.307523019371000 +lattice-minimize \ + dirUpdateScheme L-BFGS \ + linminMethod DirUpdateRecommended \ + nIterations 1 \ + history 15 \ + knormThreshold 0 \ + maxThreshold no \ + energyDiffThreshold 1e-06 \ + nEnergyDiff 2 \ + alphaTstart 1 \ + alphaTmin 1e-10 \ + updateTestStepSize yes \ + alphaTreduceFactor 0.1 \ + alphaTincreaseFactor 3 \ + nAlphaAdjustMax 3 \ + wolfeEnergy 0.0001 \ + wolfeGradient 0.9 \ + fdTest no +lcao-params -1 1e-06 0.001 +pcm-variant CANDLE +perturb-minimize \ + nIterations 0 \ + algorithm MINRES \ + residualTol 0.0001 \ + residualDiffThreshold 0.0001 \ + CGBypass no \ + recomputeResidual no +spintype z-spin +subspace-rotation-factor 1 yes +symmetries none +symmetry-threshold 0.0001 +van-der-waals D3 + + +Applied RMS atom displacement 0 bohrs to make symmetries exact. + +---------- Initializing the Grid ---------- +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 +G = +[ 0.992839 -0.351022 0 ] +[ 0 1.05307 0 ] +[ -0.49642 -0.351022 0.859824 ] +Minimum fftbox size, Smin = [ 36 36 36 ] +Chosen fftbox size, S = [ 36 36 36 ] + +---------- Initializing tighter grid for wavefunction operations ---------- +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 +G = +[ 0.992839 -0.351022 0 ] +[ 0 1.05307 0 ] +[ -0.49642 -0.351022 0.859824 ] +Minimum fftbox size, Smin = [ 32 32 32 ] +Chosen fftbox size, S = [ 32 32 32 ] + +---------- Exchange Correlation functional ---------- +Initalized PBE GGA exchange. +Initalized PBE GGA correlation. + +---------- Setting up pseudopotentials ---------- +Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.397384 + +Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/si_pbe_v1.uspp': + Title: Si. Created by USPP 7.3.6 on 14-9-2013 + Reference state energy: -4.599342. 4 valence electrons in orbitals: + |300> occupation: 2 eigenvalue: -0.397366 + |310> occupation: 2 eigenvalue: -0.149981 + lMax: 2 lLocal: 3 QijEcut: 5 + 6 projectors sampled on a log grid with 627 points: + l: 0 eig: -0.397364 rCut: 1.6 + l: 0 eig: 1.000000 rCut: 1.6 + l: 1 eig: -0.149982 rCut: 1.6 + l: 1 eig: 1.000000 rCut: 1.6 + l: 2 eig: -0.100000 rCut: 1.7 + l: 2 eig: 0.100000 rCut: 1.7 + Partial core density with radius 1.45 + Transforming core density to a uniform radial grid of dG=0.02 with 1820 points. + Transforming local potential to a uniform radial grid of dG=0.02 with 1820 points. + Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. + Transforming density augmentations to a uniform radial grid of dG=0.02 with 1820 points. + Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. + Core radius for overlap checks: 1.70 bohrs. + +Initialized 1 species with 2 total atoms. + +Folded 1 k-points by 1x1x1 to 1 k-points. + +---------- Setting up k-points, bands, fillings ---------- +No reducable k-points. +Computing the number of bands and number of electrons +Calculating initial fillings. +nElectrons: 8.000000 nBands: 8 nStates: 2 + +----- Setting up reduced wavefunction bases (one per k-point) ----- +average nbasis = 1243.000 , ideal nbasis = 1178.785 + +Initializing DFT-D3 calculator: + Parameters set for gga-PBE functional + s6: 1.000 s_r6: 1.217 + s8: 0.722 s_r8: 1.000 + Per-atom parameters loaded for: + Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] + +Initializing DFT-D2 calculator for fluid / solvation: + Si: C6: 160.10 Eh-a0^6 R0: 3.243 a0 + +---------- Setting up ewald sum ---------- +Optimum gaussian width for ewald sums = 2.346852 bohr. +Real space sum over 1331 unit cells with max indices [ 5 5 5 ] +Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 + +---------- Allocating electronic variables ---------- +Initializing wave functions: linear combination of atomic orbitals +Si pseudo-atom occupations: s ( 2 ) p ( 2 ) + FillingsUpdate: mu: +0.307011178 nElectrons: 8.000000 magneticMoment: [ Abs: 5.84730 Tot: +5.84730 ] +LCAOMinimize: Iter: 0 F: -7.1149079126606809 |grad|_K: 1.463e-02 alpha: 1.000e+00 + FillingsUpdate: mu: +0.304825667 nElectrons: 8.000000 magneticMoment: [ Abs: 5.99989 Tot: +5.99989 ] +LCAOMinimize: Iter: 1 F: -7.1172863468691752 |grad|_K: 7.459e-03 alpha: 4.371e-01 linmin: 1.363e-01 cgtest: 3.770e-01 t[s]: 1.27 + FillingsUpdate: mu: +0.303285640 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 2 F: -7.1183957897465149 |grad|_K: 7.850e-04 alpha: 2.309e-01 linmin: -6.490e-02 cgtest: 2.833e-01 t[s]: 1.53 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.926354e-01. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.077906e+00. + FillingsUpdate: mu: +0.303235463 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 3 F: -7.1184561337198815 |grad|_K: 4.786e-04 alpha: 6.744e-01 linmin: -4.454e-02 cgtest: 6.133e-01 t[s]: 1.94 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.302909025 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 4 F: -7.1184910067351064 |grad|_K: 4.879e-04 alpha: 1.964e+00 linmin: 3.765e-03 cgtest: -2.424e-01 t[s]: 2.20 + FillingsUpdate: mu: +0.302829497 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 5 F: -7.1184958382970835 |grad|_K: 2.815e-04 alpha: 2.213e-01 linmin: -3.622e-02 cgtest: 6.250e-01 t[s]: 2.45 +LCAOMinimize: Encountered beta<0, resetting CG. +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.639878e-01. + FillingsUpdate: mu: +0.302728749 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 6 F: -7.1185023312887203 |grad|_K: 2.518e-04 alpha: 1.049e+00 linmin: 3.568e-03 cgtest: -9.609e-02 t[s]: 2.78 + FillingsUpdate: mu: +0.302689798 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 7 F: -7.1185045761226693 |grad|_K: 1.137e-04 alpha: 4.487e-01 linmin: -4.021e-03 cgtest: 4.258e-01 t[s]: 3.04 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.346183e+00. + FillingsUpdate: mu: +0.302664006 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 8 F: -7.1185060533855244 |grad|_K: 1.212e-04 alpha: 1.405e+00 linmin: -3.870e-04 cgtest: -1.739e-02 t[s]: 3.37 + FillingsUpdate: mu: +0.302618844 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 9 F: -7.1185068729957841 |grad|_K: 1.068e-04 alpha: 6.658e-01 linmin: -7.706e-04 cgtest: -3.369e-02 t[s]: 3.62 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.997375e+00. + FillingsUpdate: mu: +0.302419492 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 10 F: -7.1185091688867130 |grad|_K: 2.673e-04 alpha: 2.402e+00 linmin: -2.998e-03 cgtest: 4.000e-03 t[s]: 3.95 + FillingsUpdate: mu: +0.302236311 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 11 F: -7.1185134611418350 |grad|_K: 9.921e-05 alpha: 4.186e-01 linmin: -6.494e-02 cgtest: 4.267e-02 t[s]: 4.20 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.255908e+00. + FillingsUpdate: mu: +0.302137515 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 12 F: -7.1185153634825902 |grad|_K: 2.440e-04 alpha: 1.485e+00 linmin: 1.494e-03 cgtest: -3.476e-01 t[s]: 4.53 + FillingsUpdate: mu: +0.302082173 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 13 F: -7.1185164794395703 |grad|_K: 3.314e-04 alpha: 1.566e-01 linmin: -7.084e-03 cgtest: 9.715e-01 t[s]: 4.78 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.698289e-01. + FillingsUpdate: mu: +0.302040808 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 14 F: -7.1185220483059908 |grad|_K: 2.696e-04 alpha: 5.489e-01 linmin: 5.155e-03 cgtest: -5.703e-01 t[s]: 5.10 + FillingsUpdate: mu: +0.302055174 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 15 F: -7.1185253030778419 |grad|_K: 5.130e-04 alpha: 7.312e-01 linmin: 1.300e-02 cgtest: 7.362e-01 t[s]: 5.36 + FillingsUpdate: mu: +0.302073970 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 16 F: -7.1185286734726958 |grad|_K: 4.184e-04 alpha: 1.814e-01 linmin: -4.280e-03 cgtest: 9.118e-01 t[s]: 5.62 +LCAOMinimize: Encountered beta<0, resetting CG. + FillingsUpdate: mu: +0.302021752 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 17 F: -7.1185341453599733 |grad|_K: 2.666e-04 alpha: 3.816e-01 linmin: -2.553e-03 cgtest: 5.502e-02 t[s]: 5.87 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.144944e+00. + FillingsUpdate: mu: +0.302081568 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 18 F: -7.1185409817553289 |grad|_K: 3.312e-04 alpha: 1.165e+00 linmin: 9.976e-04 cgtest: -6.282e-02 t[s]: 6.19 + FillingsUpdate: mu: +0.302108416 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 19 F: -7.1185435850292924 |grad|_K: 1.451e-04 alpha: 2.984e-01 linmin: -1.732e-04 cgtest: 1.046e-01 t[s]: 6.44 +LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.952256e-01. + FillingsUpdate: mu: +0.302184113 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 20 F: -7.1185473018135665 |grad|_K: 2.556e-04 alpha: 2.087e+00 linmin: -2.225e-03 cgtest: -3.901e-04 t[s]: 6.77 + FillingsUpdate: mu: +0.302387367 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 21 F: -7.1185520507328448 |grad|_K: 3.399e-04 alpha: 9.074e-01 linmin: 1.527e-03 cgtest: -1.124e-01 t[s]: 7.02 + FillingsUpdate: mu: +0.302607865 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 22 F: -7.1185568708525198 |grad|_K: 3.011e-04 alpha: 5.269e-01 linmin: -5.814e-04 cgtest: 4.381e-01 t[s]: 7.27 + FillingsUpdate: mu: +0.302662344 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 23 F: -7.1185617271840691 |grad|_K: 1.505e-04 alpha: 6.613e-01 linmin: 6.690e-04 cgtest: 2.599e-02 t[s]: 7.53 + FillingsUpdate: mu: +0.302681855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 24 F: -7.1185627499713755 |grad|_K: 7.692e-05 alpha: 5.608e-01 linmin: 1.834e-04 cgtest: 3.309e-02 t[s]: 7.78 + FillingsUpdate: mu: +0.302681900 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 25 F: -7.1185628961628513 |grad|_K: 4.204e-05 alpha: 3.055e-01 linmin: -5.551e-05 cgtest: 1.320e-03 t[s]: 8.03 + FillingsUpdate: mu: +0.302673319 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +LCAOMinimize: Iter: 26 F: -7.1185630060545053 |grad|_K: 2.900e-05 alpha: 7.716e-01 linmin: 7.719e-04 cgtest: -4.340e-03 t[s]: 8.30 +LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). +----- createFluidSolver() ----- (Fluid-side solver setup) + Initializing fluid molecule 'H2O' + Initializing site 'O' + Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 + Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 + Polarizability: cuspless exponential with width 0.32 and norm 3.73 + Hard sphere radius: 2.57003 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Initializing site 'H' + Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 + Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 + Polarizability: cuspless exponential with width 0.39 and norm 3.3 + Positions in reference frame: + [ +0.000000 -1.441945 +1.122523 ] + [ +0.000000 +1.441945 +1.122523 ] + Net charge: 0 dipole magnitude: 0.927204 + Initializing spherical shell mfKernel with radius 2.61727 Bohr + deltaS corrections: + site 'O': -7.54299 + site 'H': -6.83917 + Initializing fluid molecule 'F-' + Initializing site 'F' + Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 + Charge density: gaussian nuclear width 0.374796 with net site charge 1 + Hard sphere radius: 2.39995 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: 1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.59012 Bohr + deltaS corrections: + site 'F': -9.04335 + Initializing fluid molecule 'Na+' + Initializing site 'Na' + Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 + Charge density: gaussian nuclear width 0.365347 with net site charge -1 + Hard sphere radius: 1.86327 bohrs + Positions in reference frame: + [ +0.000000 +0.000000 +0.000000 ] + Net charge: -1 dipole magnitude: 0 + Initializing gaussian mfKernel with width: 1.55004 Bohr + deltaS corrections: + site 'Na': -22.3555 + +Correction to mu due to finite nuclear width = -0.028767 + Cavity determined by nc: 0.00142 and sigma: 0.707107 + Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr + Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh + Electrostatic cavity expanded by eta = 1.46 bohrs + Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. + Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. + + +---- Citations for features of the code used in this run ---- + + Software package: + R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) + + gga-PBE exchange-correlation functional: + J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) + + Pseudopotentials: + KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) + + DFT-D3 dispersion correction: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) + + DFT-D2 dispersion correction: + S. Grimme, J. Comput. Chem. 27, 1787 (2006) + + Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: + R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) + + Total energy minimization with Auxiliary Hamiltonian: + C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) + + Smooth electrostatic potentials by atom-potential subtraction: + R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) + +This list may not be complete. Please suggest additional citations or +report any other bugs at https://github.com/shankar1729/jdftx/issues + +Initialization completed successfully at t[s]: 9.49 + + +--------- Lattice Minimization --------- + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 +Fluid solver invoked on fresh (random / LCAO) wavefunctions +Running a vacuum solve first: + +-------- Initial electronic minimization ----------- + FillingsUpdate: mu: +0.302673322 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.118563006054552 |grad|_K: 1.883e-03 alpha: 1.000e+00 + FillingsUpdate: mu: +0.286487261 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00026 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1 +ElecMinimize: Iter: 1 F: -7.241296219051419 |grad|_K: 6.391e-04 alpha: 1.745e+00 linmin: 4.922e-03 t[s]: 10.04 +ElecMinimize: Step increased F by 3.060576e-02, reducing alpha to 4.335610e-01. + FillingsUpdate: mu: +0.274271152 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00036 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.7 +ElecMinimize: Iter: 2 F: -7.260274864658370 |grad|_K: 7.353e-04 alpha: 4.336e-01 linmin: -2.681e-01 t[s]: 10.82 + FillingsUpdate: mu: +0.271156994 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00050 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.675 +ElecMinimize: Iter: 3 F: -7.265739952961672 |grad|_K: 2.351e-04 alpha: 2.702e-01 linmin: -3.735e-02 t[s]: 11.28 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.107346e-01. + FillingsUpdate: mu: +0.271550648 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00035 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.632 +ElecMinimize: Iter: 4 F: -7.267524192793697 |grad|_K: 1.584e-04 alpha: 1.252e+00 linmin: -6.035e-04 t[s]: 11.85 + FillingsUpdate: mu: +0.272221597 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00019 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.638 +ElecMinimize: Iter: 5 F: -7.268258698538252 |grad|_K: 1.064e-04 alpha: 1.444e+00 linmin: 1.015e-04 t[s]: 12.21 + FillingsUpdate: mu: +0.272389997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.626 +ElecMinimize: Iter: 6 F: -7.268577536050005 |grad|_K: 8.548e-05 alpha: 1.415e+00 linmin: 3.068e-04 t[s]: 12.55 + FillingsUpdate: mu: +0.272485744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.581 +ElecMinimize: Iter: 7 F: -7.268787309123969 |grad|_K: 6.777e-05 alpha: 1.447e+00 linmin: 1.221e-04 t[s]: 12.89 + FillingsUpdate: mu: +0.272661890 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.575 +ElecMinimize: Iter: 8 F: -7.268896007632874 |grad|_K: 4.366e-05 alpha: 1.193e+00 linmin: -2.559e-04 t[s]: 13.22 + FillingsUpdate: mu: +0.272860488 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00003 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.577 +ElecMinimize: Iter: 9 F: -7.268948385062250 |grad|_K: 3.453e-05 alpha: 1.372e+00 linmin: -9.890e-05 t[s]: 13.55 + FillingsUpdate: mu: +0.272910081 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.561 +ElecMinimize: Iter: 10 F: -7.268991024808239 |grad|_K: 3.644e-05 alpha: 1.783e+00 linmin: -5.086e-05 t[s]: 13.84 + FillingsUpdate: mu: +0.272667361 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.564 +ElecMinimize: Iter: 11 F: -7.269046755263231 |grad|_K: 3.774e-05 alpha: 2.098e+00 linmin: -1.150e-05 t[s]: 14.14 + FillingsUpdate: mu: +0.272433093 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.564 +ElecMinimize: Iter: 12 F: -7.269086633239140 |grad|_K: 2.576e-05 alpha: 1.401e+00 linmin: -9.249e-06 t[s]: 14.43 + FillingsUpdate: mu: +0.272434785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.544 +ElecMinimize: Iter: 13 F: -7.269103437872481 |grad|_K: 2.042e-05 alpha: 1.269e+00 linmin: 3.502e-05 t[s]: 14.73 + FillingsUpdate: mu: +0.272584481 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.55 +ElecMinimize: Iter: 14 F: -7.269120410052119 |grad|_K: 2.170e-05 alpha: 2.044e+00 linmin: 2.216e-05 t[s]: 15.03 + FillingsUpdate: mu: +0.272674896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.545 +ElecMinimize: Iter: 15 F: -7.269133114573433 |grad|_K: 1.337e-05 alpha: 1.354e+00 linmin: -2.662e-06 t[s]: 15.33 + FillingsUpdate: mu: +0.272651555 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.577 +ElecMinimize: Iter: 16 F: -7.269136732309902 |grad|_K: 7.203e-06 alpha: 1.016e+00 linmin: -8.117e-06 t[s]: 15.64 + FillingsUpdate: mu: +0.272622193 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.59 +ElecMinimize: Iter: 17 F: -7.269137996096680 |grad|_K: 4.696e-06 alpha: 1.220e+00 linmin: -9.452e-06 t[s]: 15.94 + FillingsUpdate: mu: +0.272617129 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.561 +ElecMinimize: Iter: 18 F: -7.269138534922837 |grad|_K: 3.202e-06 alpha: 1.224e+00 linmin: 1.454e-06 t[s]: 16.26 + FillingsUpdate: mu: +0.272623896 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.583 +ElecMinimize: Iter: 19 F: -7.269138805691636 |grad|_K: 2.235e-06 alpha: 1.324e+00 linmin: 4.425e-06 t[s]: 16.55 + FillingsUpdate: mu: +0.272625534 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.592 +ElecMinimize: Iter: 20 F: -7.269138933592455 |grad|_K: 1.489e-06 alpha: 1.283e+00 linmin: 2.634e-06 t[s]: 16.84 + FillingsUpdate: mu: +0.272621647 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.587 +ElecMinimize: Iter: 21 F: -7.269138984463530 |grad|_K: 9.286e-07 alpha: 1.151e+00 linmin: 1.560e-09 t[s]: 17.15 + FillingsUpdate: mu: +0.272617812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.597 +ElecMinimize: Iter: 22 F: -7.269139007802639 |grad|_K: 6.889e-07 alpha: 1.357e+00 linmin: -7.105e-07 t[s]: 17.45 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.277e-05 +Vacuum energy after initial minimize, F = -7.269139007802639 + + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 17.68 + FillingsUpdate: mu: -0.050086852 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.269139018430067 |grad|_K: 4.717e-07 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 17.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 18.07 + FillingsUpdate: mu: -0.050095466 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.434 +ElecMinimize: Iter: 1 F: -7.269139023754946 |grad|_K: 3.303e-07 alpha: 1.199e+00 linmin: -5.257e-10 t[s]: 18.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 18.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 18.50 + FillingsUpdate: mu: -0.050095169 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.339 +ElecMinimize: Iter: 2 F: -7.269139029747039 |grad|_K: 4.019e-07 alpha: 2.752e+00 linmin: -9.024e-11 t[s]: 18.66 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.783e-09 +Single-point solvation energy estimate, DeltaF = -0.000000021944399 + +Computing DFT-D3 correction: +# coordination-number Si 3.924 3.924 +# diagonal-C6 Si 151.07 151.07 +EvdW_6 = -0.004790 +EvdW_8 = -0.005917 +# Lattice vectors: +R = +[ 6.3285 2.1095 0 ] +[ 0 5.96657 0 ] +[ 3.65376 3.65376 7.30752 ] +unit cell volume = 275.928 + +# Strain tensor in Cartesian coordinates: +[ 0 0 0 ] +[ 0 0 0 ] +[ 0 0 0 ] + +# Stress tensor in Cartesian coordinates [Eh/a0^3]: +[ -0.00112771 5.06799e-08 1.04817e-07 ] +[ 5.06799e-08 -0.00112772 4.3727e-08 ] +[ 1.04817e-07 4.3727e-08 -0.00112759 ] + +# Ionic positions in lattice coordinates: +ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 +ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 + +# Forces in Lattice coordinates: +force Si -0.001029086579454 -0.001017871569470 -0.001000410553100 1 +force Si 0.001050974414728 0.001046953088279 0.001046523989185 1 + +# Energy components: + A_diel = -0.0000000004918113 + Eewald = -8.3399891663386878 + EH = 0.5620317763200284 + Eloc = -2.1231555561269126 + Enl = 1.4452827233682211 + EvdW = -0.0107073198415911 + Exc = -4.4981930587194787 + Exc_core = 1.6535525091522578 + KE = 4.0420434809581778 +------------------------------------- + Etot = -7.2691346117197977 + TS = 0.0000044180272413 +------------------------------------- + F = -7.2691390297470386 + +LatticeMinimize: Iter: 0 F: -7.269139029747039 |grad|_K: 8.278e-02 t[s]: 19.40 + +#--- Lowdin population analysis --- +# oxidation-state Si +0.106 +0.106 +# magnetic-moments Si +2.897 +2.897 + + +Computing DFT-D3 correction: +# coordination-number Si 3.879 3.879 +# diagonal-C6 Si 151.58 151.58 +EvdW_6 = -0.004695 +EvdW_8 = -0.005868 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 19.69 + FillingsUpdate: mu: -0.058743495 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.275665938101876 |grad|_K: 3.902e-05 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 19.99 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.15 + FillingsUpdate: mu: -0.058637860 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.548 +ElecMinimize: Iter: 1 F: -7.275724453432809 |grad|_K: 2.402e-05 alpha: 1.834e+00 linmin: -4.788e-03 t[s]: 20.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.55 + FillingsUpdate: mu: -0.057830548 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.592 +ElecMinimize: Iter: 2 F: -7.275748985490154 |grad|_K: 1.047e-05 alpha: 1.426e+00 linmin: 7.645e-03 t[s]: 20.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 20.97 + FillingsUpdate: mu: -0.058239789 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.576 +ElecMinimize: Iter: 3 F: -7.275750594139282 |grad|_K: 7.857e-06 alpha: 8.148e-01 linmin: -1.302e-03 t[s]: 21.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.35 + FillingsUpdate: mu: -0.058472278 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.424 +ElecMinimize: Iter: 4 F: -7.275751692604720 |grad|_K: 5.885e-06 alpha: 8.792e-01 linmin: 5.891e-06 t[s]: 21.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 21.73 + FillingsUpdate: mu: -0.057948267 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.683 +ElecMinimize: Iter: 5 F: -7.275752283273021 |grad|_K: 3.928e-06 alpha: 8.551e-01 linmin: -1.133e-03 t[s]: 21.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.16 + FillingsUpdate: mu: -0.058296033 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.773 +ElecMinimize: Iter: 6 F: -7.275752580101615 |grad|_K: 2.689e-06 alpha: 9.553e-01 linmin: -1.010e-03 t[s]: 22.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.57 + FillingsUpdate: mu: -0.058225910 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.693 +ElecMinimize: Iter: 7 F: -7.275752719990145 |grad|_K: 1.909e-06 alpha: 9.553e-01 linmin: -5.098e-04 t[s]: 22.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 22.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 23.01 + FillingsUpdate: mu: -0.057919761 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.828 +ElecMinimize: Iter: 8 F: -7.275752791379998 |grad|_K: 1.292e-06 alpha: 9.756e-01 linmin: -2.304e-07 t[s]: 23.17 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 23.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 23.43 + FillingsUpdate: mu: -0.058571767 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.19 +ElecMinimize: Iter: 9 F: -7.275752823003381 |grad|_K: 8.286e-07 alpha: 9.497e-01 linmin: 2.310e-05 t[s]: 23.59 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.375e-07 + +Computing DFT-D3 correction: +# coordination-number Si 3.879 3.879 +# diagonal-C6 Si 151.58 151.58 +EvdW_6 = -0.004695 +EvdW_8 = -0.005868 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.96508 gdotd/gdotd0: 0.951233 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Si 3.779 3.779 +# diagonal-C6 Si 153.46 153.46 +EvdW_6 = -0.004542 +EvdW_8 = -0.005798 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 24.77 + FillingsUpdate: mu: -0.070306326 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00004 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.287576371061113 |grad|_K: 3.055e-04 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 25.05 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 25.18 + FillingsUpdate: mu: -0.040766974 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.19 +ElecMinimize: Iter: 1 F: -7.295761922454307 |grad|_K: 1.527e-04 alpha: -4.174e-01 linmin: 3.880e-05 t[s]: 25.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 25.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 25.61 + FillingsUpdate: mu: -0.044227517 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.753 +ElecMinimize: Iter: 2 F: -7.296352503286305 |grad|_K: 1.390e-04 alpha: 1.282e+00 linmin: 3.994e-04 t[s]: 25.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 25.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 26.09 + FillingsUpdate: mu: -0.047121579 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.687 +ElecMinimize: Iter: 3 F: -7.296411010150016 |grad|_K: 9.018e-05 alpha: 8.874e-02 linmin: -3.076e-02 t[s]: 26.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.35 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.662207e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.62 + FillingsUpdate: mu: -0.046887303 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.389 +ElecMinimize: Iter: 4 F: -7.296479368187582 |grad|_K: 6.581e-05 alpha: 2.362e-01 linmin: 2.154e-03 t[s]: 26.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 26.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.12 + FillingsUpdate: mu: -0.045414761 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.276 +ElecMinimize: Iter: 5 F: -7.296504917715673 |grad|_K: 8.435e-05 alpha: 3.570e-01 linmin: 3.412e-04 t[s]: 27.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.55 + FillingsUpdate: mu: -0.048592738 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 6 F: -7.296554201561187 |grad|_K: 8.762e-05 alpha: 3.739e-01 linmin: 1.388e-04 t[s]: 27.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 27.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.00 + FillingsUpdate: mu: -0.048204975 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.124 + SubspaceRotationAdjust: resetting CG because factor has changed by 0.104198 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.27 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 7 F: -7.296599849745954 |grad|_K: 5.257e-05 alpha: 3.038e-01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.52 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.113549e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 28.78 + FillingsUpdate: mu: -0.048834244 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.185 +ElecMinimize: Iter: 8 F: -7.296667264426355 |grad|_K: 1.845e-05 alpha: 1.203e+00 linmin: -7.839e-03 t[s]: 28.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.17 + FillingsUpdate: mu: -0.047707880 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.235 +ElecMinimize: Iter: 9 F: -7.296681370248285 |grad|_K: 1.083e-05 alpha: 1.927e+00 linmin: -1.837e-03 t[s]: 29.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.55 + FillingsUpdate: mu: -0.046378978 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.302 +ElecMinimize: Iter: 10 F: -7.296686131335533 |grad|_K: 6.604e-06 alpha: 1.917e+00 linmin: -8.090e-04 t[s]: 29.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 29.93 + FillingsUpdate: mu: -0.046635332 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.338 +ElecMinimize: Iter: 11 F: -7.296687869159880 |grad|_K: 3.383e-06 alpha: 1.869e+00 linmin: -2.905e-04 t[s]: 30.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.32 + FillingsUpdate: mu: -0.048522282 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.245 +ElecMinimize: Iter: 12 F: -7.296688209397217 |grad|_K: 1.824e-06 alpha: 1.438e+00 linmin: -1.935e-05 t[s]: 30.47 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.70 + FillingsUpdate: mu: -0.048616131 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.149 +ElecMinimize: Iter: 13 F: -7.296688293430670 |grad|_K: 1.206e-06 alpha: 1.263e+00 linmin: -1.683e-05 t[s]: 30.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 30.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 31.09 + FillingsUpdate: mu: -0.046189380 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.151 +ElecMinimize: Iter: 14 F: -7.296688357468454 |grad|_K: 1.022e-06 alpha: 2.203e+00 linmin: 1.510e-07 t[s]: 31.24 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 2.061e-06 + +Computing DFT-D3 correction: +# coordination-number Si 3.779 3.779 +# diagonal-C6 Si 153.46 153.46 +EvdW_6 = -0.004542 +EvdW_8 = -0.005798 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 3 (E-E0)/|gdotd0|: -4.01998 gdotd/gdotd0: 2.03081 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Si 3.536 3.536 +# diagonal-C6 Si 167.53 167.53 +EvdW_6 = -0.004557 +EvdW_8 = -0.005991 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 32.13 + FillingsUpdate: mu: -0.060564099 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.346714906451823 |grad|_K: 1.342e-04 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.53 + FillingsUpdate: mu: -0.060797061 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.153 +ElecMinimize: Iter: 1 F: -7.347162183654237 |grad|_K: 4.362e-05 alpha: 1.191e+00 linmin: -3.265e-02 t[s]: 32.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 32.91 + FillingsUpdate: mu: -0.060383205 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.155 +ElecMinimize: Iter: 2 F: -7.347237057156671 |grad|_K: 1.324e-05 alpha: 1.684e+00 linmin: -2.739e-04 t[s]: 33.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.29 + FillingsUpdate: mu: -0.060204922 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.157 +ElecMinimize: Iter: 3 F: -7.347243522587510 |grad|_K: 8.525e-06 alpha: 1.837e+00 linmin: -1.381e-05 t[s]: 33.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.67 + FillingsUpdate: mu: -0.060545073 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.159 +ElecMinimize: Iter: 4 F: -7.347246808395650 |grad|_K: 5.485e-06 alpha: 2.262e+00 linmin: -1.237e-05 t[s]: 33.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 33.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.06 + FillingsUpdate: mu: -0.060444723 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.162 +ElecMinimize: Iter: 5 F: -7.347247754127248 |grad|_K: 2.561e-06 alpha: 1.573e+00 linmin: -5.707e-07 t[s]: 34.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.44 + FillingsUpdate: mu: -0.060718748 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.166 +ElecMinimize: Iter: 6 F: -7.347248009645690 |grad|_K: 1.375e-06 alpha: 1.952e+00 linmin: -2.571e-06 t[s]: 34.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 34.82 + FillingsUpdate: mu: -0.060421476 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.173 +ElecMinimize: Iter: 7 F: -7.347248090377427 |grad|_K: 1.129e-06 alpha: 2.141e+00 linmin: -2.165e-07 t[s]: 34.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 35.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 35.22 + FillingsUpdate: mu: -0.060278278 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.178 +ElecMinimize: Iter: 8 F: -7.347248171630317 |grad|_K: 1.324e-06 alpha: 3.196e+00 linmin: -6.311e-07 t[s]: 35.36 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.162e-07 + +Computing DFT-D3 correction: +# coordination-number Si 3.536 3.536 +# diagonal-C6 Si 167.53 167.53 +EvdW_6 = -0.004557 +EvdW_8 = -0.005991 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 7 (E-E0)/|gdotd0|: -11.3976 gdotd/gdotd0: 1.72509 (taking cubic step) + +Computing DFT-D3 correction: +# coordination-number Si 2.835 2.835 +# diagonal-C6 Si 220.85 220.85 +EvdW_6 = -0.005219 +EvdW_8 = -0.006765 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 36.31 + FillingsUpdate: mu: -0.083340083 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -7.421001789536700 |grad|_K: 1.807e-04 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 36.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 36.73 + FillingsUpdate: mu: -0.082826836 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.179 +ElecMinimize: Iter: 1 F: -7.422039510606982 |grad|_K: 6.888e-05 alpha: 1.592e+00 linmin: -2.069e-05 t[s]: 36.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.14 + FillingsUpdate: mu: -0.083066674 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.181 +ElecMinimize: Iter: 2 F: -7.422188843324019 |grad|_K: 2.190e-05 alpha: 1.577e+00 linmin: -2.121e-06 t[s]: 37.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 37.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.54 + FillingsUpdate: mu: -0.083217574 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.184 +ElecMinimize: Iter: 3 F: -7.422205687514787 |grad|_K: 1.309e-05 alpha: 1.759e+00 linmin: -1.248e-06 t[s]: 37.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 37.93 + FillingsUpdate: mu: -0.083315989 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.19 +ElecMinimize: Iter: 4 F: -7.422212846877794 |grad|_K: 7.569e-06 alpha: 2.092e+00 linmin: 4.154e-07 t[s]: 38.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.32 + FillingsUpdate: mu: -0.083249650 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.203 +ElecMinimize: Iter: 5 F: -7.422214972696532 |grad|_K: 3.758e-06 alpha: 1.860e+00 linmin: -2.769e-07 t[s]: 38.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.72 + FillingsUpdate: mu: -0.083199519 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.224 +ElecMinimize: Iter: 6 F: -7.422215537260122 |grad|_K: 2.334e-06 alpha: 2.004e+00 linmin: -4.754e-07 t[s]: 38.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 38.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.11 + FillingsUpdate: mu: -0.083197246 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.237 +ElecMinimize: Iter: 7 F: -7.422215821376636 |grad|_K: 2.306e-06 alpha: 2.613e+00 linmin: -1.214e-06 t[s]: 39.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.52 + FillingsUpdate: mu: -0.083220441 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.244 +ElecMinimize: Iter: 8 F: -7.422216167928879 |grad|_K: 2.035e-06 alpha: 3.266e+00 linmin: -3.843e-06 t[s]: 39.67 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 39.91 + FillingsUpdate: mu: -0.083205214 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.281 +ElecMinimize: Iter: 9 F: -7.422216377106087 |grad|_K: 1.468e-06 alpha: 2.532e+00 linmin: 9.968e-08 t[s]: 40.07 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.31 + FillingsUpdate: mu: -0.083195104 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.36 +ElecMinimize: Iter: 10 F: -7.422216505658998 |grad|_K: 1.415e-06 alpha: 2.991e+00 linmin: 5.230e-07 t[s]: 40.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 40.75 + FillingsUpdate: mu: -0.083203620 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.408 +ElecMinimize: Iter: 11 F: -7.422216713165327 |grad|_K: 2.559e-06 alpha: 5.196e+00 linmin: -1.717e-05 t[s]: 40.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.03 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 1.558747e+01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.15 + FillingsUpdate: mu: -0.083208744 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.459 +ElecMinimize: Iter: 12 F: -7.422218413914143 |grad|_K: 5.460e-06 alpha: -1.033e+01 linmin: -2.157e-02 t[s]: 41.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.43 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.56 + FillingsUpdate: mu: -0.083169404 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.376 +ElecMinimize: Iter: 13 F: -7.422222098626015 |grad|_K: 7.770e-06 alpha: -2.093e+00 linmin: -3.397e-02 t[s]: 41.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.85 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 41.97 + FillingsUpdate: mu: -0.083033525 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.264 +ElecMinimize: Iter: 14 F: -7.422236945634428 |grad|_K: 1.304e-05 alpha: -1.563e+00 linmin: -4.385e-02 t[s]: 42.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 42.23 +ElecMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 42.35 + FillingsUpdate: mu: -0.082519418 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.25 +ElecMinimize: Iter: 15 F: -7.422293614362349 |grad|_K: 2.709e-05 alpha: -1.978e+03 linmin: -1.525e-02 t[s]: 42.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 42.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 42.76 + FillingsUpdate: mu: -0.082431508 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.314 +ElecMinimize: Iter: 16 F: -7.422302250844239 |grad|_K: 3.101e-05 alpha: 8.688e-02 linmin: -1.751e-03 t[s]: 42.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.19 + FillingsUpdate: mu: -0.082428222 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.372 +ElecMinimize: Iter: 17 F: -7.422302822025081 |grad|_K: 3.339e-05 alpha: 1.746e-02 linmin: -1.800e-04 t[s]: 43.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.58 + FillingsUpdate: mu: -0.082376349 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.421 +ElecMinimize: Iter: 18 F: -7.422303059604667 |grad|_K: 3.506e-05 alpha: 9.972e-03 linmin: -6.341e-06 t[s]: 43.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 43.97 + FillingsUpdate: mu: -0.082342048 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.464 +ElecMinimize: Iter: 19 F: -7.422303264891074 |grad|_K: 3.627e-05 alpha: 8.338e-03 linmin: 7.013e-06 t[s]: 44.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.36 + FillingsUpdate: mu: -0.082322785 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.504 +ElecMinimize: Iter: 20 F: -7.422303461966970 |grad|_K: 3.716e-05 alpha: 7.521e-03 linmin: 7.831e-06 t[s]: 44.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 44.85 + FillingsUpdate: mu: -0.082307997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.544 +ElecMinimize: Iter: 21 F: -7.422303652010221 |grad|_K: 3.784e-05 alpha: 6.910e-03 linmin: 6.874e-06 t[s]: 45.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.28 + FillingsUpdate: mu: -0.082288088 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.585 +ElecMinimize: Iter: 22 F: -7.422303834970783 |grad|_K: 3.835e-05 alpha: 6.416e-03 linmin: 5.432e-06 t[s]: 45.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.67 + FillingsUpdate: mu: -0.082262123 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.627 +ElecMinimize: Iter: 23 F: -7.422304010853029 |grad|_K: 3.872e-05 alpha: 6.003e-03 linmin: 3.718e-06 t[s]: 45.82 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 45.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.06 + FillingsUpdate: mu: -0.082247206 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.671 +ElecMinimize: Iter: 24 F: -7.422304179786630 |grad|_K: 3.897e-05 alpha: 5.654e-03 linmin: 1.826e-06 t[s]: 46.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.45 + FillingsUpdate: mu: -0.082229800 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.716 +ElecMinimize: Iter: 25 F: -7.422304341997812 |grad|_K: 3.911e-05 alpha: 5.357e-03 linmin: -5.892e-08 t[s]: 46.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 46.85 + FillingsUpdate: mu: -0.082216087 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.764 +ElecMinimize: Iter: 26 F: -7.422304497760857 |grad|_K: 3.917e-05 alpha: 5.104e-03 linmin: -1.818e-06 t[s]: 47.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.23 + FillingsUpdate: mu: -0.082199151 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.814 +ElecMinimize: Iter: 27 F: -7.422304647391679 |grad|_K: 3.915e-05 alpha: 4.886e-03 linmin: -3.265e-06 t[s]: 47.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.63 + FillingsUpdate: mu: -0.082178882 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.866 +ElecMinimize: Iter: 28 F: -7.422304791217809 |grad|_K: 3.905e-05 alpha: 4.700e-03 linmin: -4.347e-06 t[s]: 47.78 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 47.89 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.02 + FillingsUpdate: mu: -0.082166198 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.921 +ElecMinimize: Iter: 29 F: -7.422304929576393 |grad|_K: 3.890e-05 alpha: 4.541e-03 linmin: -5.077e-06 t[s]: 48.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.28 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.41 + FillingsUpdate: mu: -0.082151976 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.978 +ElecMinimize: Iter: 30 F: -7.422305062810810 |grad|_K: 3.870e-05 alpha: 4.405e-03 linmin: -5.453e-06 t[s]: 48.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 48.81 + FillingsUpdate: mu: -0.082140377 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.04 +ElecMinimize: Iter: 31 F: -7.422305191254905 |grad|_K: 3.845e-05 alpha: 4.290e-03 linmin: -5.615e-06 t[s]: 48.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.21 + FillingsUpdate: mu: -0.082121982 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.1 +ElecMinimize: Iter: 32 F: -7.422305315246214 |grad|_K: 3.816e-05 alpha: 4.194e-03 linmin: -5.586e-06 t[s]: 49.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.60 + FillingsUpdate: mu: -0.082108664 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.17 +ElecMinimize: Iter: 33 F: -7.422305435106976 |grad|_K: 3.784e-05 alpha: 4.115e-03 linmin: -5.465e-06 t[s]: 49.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 49.98 + FillingsUpdate: mu: -0.082098158 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.24 +ElecMinimize: Iter: 34 F: -7.422305551159554 |grad|_K: 3.749e-05 alpha: 4.051e-03 linmin: -5.262e-06 t[s]: 50.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.37 + FillingsUpdate: mu: -0.082084654 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.32 + SubspaceRotationAdjust: resetting CG because factor has changed by 7.40003 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.61 +ElecMinimize: State modified externally: resetting search direction. +ElecMinimize: Iter: 35 F: -7.422305663713249 |grad|_K: 3.765e-05 alpha: 4.001e-03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 50.87 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.200196e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.00 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.600588e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.14 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.080176e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 51.27 +ElecMinimize: Step increased F by 3.098575e-05, reducing alpha to 2.523096e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 51.53 + FillingsUpdate: mu: -0.082070062 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.62 +ElecMinimize: Iter: 36 F: -7.422319141495916 |grad|_K: 3.199e-05 alpha: 2.523e-01 linmin: -1.018e-02 t[s]: 51.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.80 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.569287e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 51.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.06 + FillingsUpdate: mu: -0.082044148 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.961 +ElecMinimize: Iter: 37 F: -7.422347853322147 |grad|_K: 2.727e-05 alpha: 7.433e-01 linmin: 1.828e-03 t[s]: 52.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.46 + FillingsUpdate: mu: -0.082032102 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.767 +ElecMinimize: Iter: 38 F: -7.422353713465871 |grad|_K: 2.801e-05 alpha: 5.420e-01 linmin: 2.772e-05 t[s]: 52.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 52.85 + FillingsUpdate: mu: -0.082038413 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.752 +ElecMinimize: Iter: 39 F: -7.422369152930064 |grad|_K: 3.030e-05 alpha: 9.882e-01 linmin: 5.488e-05 t[s]: 53.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.24 + FillingsUpdate: mu: -0.081961333 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.965 +ElecMinimize: Iter: 40 F: -7.422386602160688 |grad|_K: 2.843e-05 alpha: 9.543e-01 linmin: 2.207e-04 t[s]: 53.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.64 + FillingsUpdate: mu: -0.081939550 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 0.977 +ElecMinimize: Iter: 41 F: -7.422399468096971 |grad|_K: 2.643e-05 alpha: 8.085e-01 linmin: -8.002e-05 t[s]: 53.79 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 53.90 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.03 + FillingsUpdate: mu: -0.081944643 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.23 +ElecMinimize: Iter: 42 F: -7.422411564146482 |grad|_K: 2.371e-05 alpha: 8.658e-01 linmin: -6.040e-05 t[s]: 54.19 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.30 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.43 + FillingsUpdate: mu: -0.081967323 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.34 +ElecMinimize: Iter: 43 F: -7.422419967074870 |grad|_K: 2.021e-05 alpha: 7.494e-01 linmin: -9.383e-05 t[s]: 54.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.70 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 54.83 + FillingsUpdate: mu: -0.081962491 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.33 +ElecMinimize: Iter: 44 F: -7.422426988275482 |grad|_K: 1.900e-05 alpha: 8.523e-01 linmin: -4.373e-04 t[s]: 54.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.22 + FillingsUpdate: mu: -0.081964559 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.43 +ElecMinimize: Iter: 45 F: -7.422432982476078 |grad|_K: 1.689e-05 alpha: 8.171e-01 linmin: -2.521e-05 t[s]: 55.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.61 + FillingsUpdate: mu: -0.081961578 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.69 +ElecMinimize: Iter: 46 F: -7.422438058750982 |grad|_K: 1.524e-05 alpha: 8.912e-01 linmin: 9.737e-05 t[s]: 55.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 55.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.00 + FillingsUpdate: mu: -0.081956199 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.49 +ElecMinimize: Iter: 47 F: -7.422441220171007 |grad|_K: 1.263e-05 alpha: 6.822e-01 linmin: 1.309e-04 t[s]: 56.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.40 + FillingsUpdate: mu: -0.081950741 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.78 +ElecMinimize: Iter: 48 F: -7.422443719104304 |grad|_K: 9.981e-06 alpha: 7.882e-01 linmin: 5.426e-06 t[s]: 56.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 56.79 + FillingsUpdate: mu: -0.081936404 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.81 +ElecMinimize: Iter: 49 F: -7.422445002186305 |grad|_K: 7.853e-06 alpha: 6.460e-01 linmin: -1.310e-05 t[s]: 56.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.05 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.18 + FillingsUpdate: mu: -0.081925537 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.72 +ElecMinimize: Iter: 50 F: -7.422445892940389 |grad|_K: 6.471e-06 alpha: 7.230e-01 linmin: -5.742e-05 t[s]: 57.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.58 + FillingsUpdate: mu: -0.081928309 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.87 +ElecMinimize: Iter: 51 F: -7.422446610416098 |grad|_K: 5.846e-06 alpha: 8.547e-01 linmin: -7.462e-06 t[s]: 57.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.84 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 57.98 + FillingsUpdate: mu: -0.081938544 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.79 +ElecMinimize: Iter: 52 F: -7.422447061950410 |grad|_K: 4.725e-06 alpha: 6.614e-01 linmin: 7.592e-06 t[s]: 58.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.37 + FillingsUpdate: mu: -0.081952609 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.81 +ElecMinimize: Iter: 53 F: -7.422447451219775 |grad|_K: 4.597e-06 alpha: 8.747e-01 linmin: 1.478e-05 t[s]: 58.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.63 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 58.76 + FillingsUpdate: mu: -0.081967567 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.81 +ElecMinimize: Iter: 54 F: -7.422447841006623 |grad|_K: 4.997e-06 alpha: 9.265e-01 linmin: 5.619e-05 t[s]: 58.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.17 + FillingsUpdate: mu: -0.081969854 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.8 +ElecMinimize: Iter: 55 F: -7.422448263872970 |grad|_K: 4.790e-06 alpha: 8.500e-01 linmin: -2.337e-06 t[s]: 59.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.43 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.56 + FillingsUpdate: mu: -0.081960059 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.97 +ElecMinimize: Iter: 56 F: -7.422448663322604 |grad|_K: 4.255e-06 alpha: 8.724e-01 linmin: -8.771e-06 t[s]: 59.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 59.98 + FillingsUpdate: mu: -0.081948991 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.79 +ElecMinimize: Iter: 57 F: -7.422448912603814 |grad|_K: 3.736e-06 alpha: 6.901e-01 linmin: -4.097e-06 t[s]: 60.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.39 + FillingsUpdate: mu: -0.081941589 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.8 +ElecMinimize: Iter: 58 F: -7.422449145783161 |grad|_K: 3.550e-06 alpha: 8.372e-01 linmin: 4.618e-06 t[s]: 60.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 60.79 + FillingsUpdate: mu: -0.081939206 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.9 +ElecMinimize: Iter: 59 F: -7.422449396164664 |grad|_K: 3.591e-06 alpha: 9.964e-01 linmin: 1.029e-05 t[s]: 60.95 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.19 + FillingsUpdate: mu: -0.081941552 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.75 +ElecMinimize: Iter: 60 F: -7.422449603643543 |grad|_K: 3.363e-06 alpha: 8.067e-01 linmin: -9.451e-07 t[s]: 61.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.60 + FillingsUpdate: mu: -0.081944629 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.88 +ElecMinimize: Iter: 61 F: -7.422449771733779 |grad|_K: 2.559e-06 alpha: 7.450e-01 linmin: -1.111e-05 t[s]: 61.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 61.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 62.00 + FillingsUpdate: mu: -0.081950634 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.86 +ElecMinimize: Iter: 62 F: -7.422449865572990 |grad|_K: 1.931e-06 alpha: 7.182e-01 linmin: -2.344e-06 t[s]: 62.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 62.35 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 62.53 + FillingsUpdate: mu: -0.081953537 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 63 F: -7.422449915700223 |grad|_K: 1.518e-06 alpha: 6.734e-01 linmin: 6.293e-07 t[s]: 62.75 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.131e-06 + +Computing DFT-D3 correction: +# coordination-number Si 2.835 2.835 +# diagonal-C6 Si 220.85 220.85 +EvdW_6 = -0.005219 +EvdW_8 = -0.006765 +LatticeMinimize: Wolfe criterion not satisfied: alpha: 15 (E-E0)/|gdotd0|: -22.371 gdotd/gdotd0: 1.06654 (taking cubic step) + +Backing off lattice step because strain tensor has become enormous: +[ 0.244797 -1.17971e-05 -2.43989e-05 ] +[ -1.17971e-05 0.244801 -1.01785e-05 ] +[ -2.43989e-05 -1.01785e-05 0.244771 ] +If such large strain is expected, restart calculation with these lattice vectors to prevent Pulay errors: +R = +[ 7.87761 2.62574 -0.000178295 ] +[ -0.000111848 7.42713 -7.43799e-05 ] +[ 4.54794 4.54798 9.09619 ] +unit cell volume = 532.211 + +LatticeMinimize: Undoing step. + +Computing DFT-D3 correction: +# coordination-number Si 4.138 4.138 +# diagonal-C6 Si 150.04 150.04 +EvdW_6 = -0.005426 +EvdW_8 = -0.006220 + +-------- Electronic minimization ----------- + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.04 + FillingsUpdate: mu: +0.118219913 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00000 Tot: +6.00000 ] +ElecMinimize: Iter: 0 F: -6.954268612738916 |grad|_K: 3.032e-03 alpha: 1.000e+00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.44 + FillingsUpdate: mu: -0.040262191 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00034 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 1 F: -7.144824892877014 |grad|_K: 1.985e-03 alpha: 1.601e+00 linmin: 1.123e-02 t[s]: 64.59 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 64.85 + FillingsUpdate: mu: -0.039463769 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00018 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 2 F: -7.164741619890085 |grad|_K: 1.665e-03 alpha: 3.128e-01 linmin: -1.870e-03 t[s]: 65.00 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 65.11 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 65.25 +ElecMinimize: Step increased F by 2.077775e-01, reducing alpha to 7.199651e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 65.52 + FillingsUpdate: mu: -0.037616997 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00014 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 3 F: -7.175039422221246 |grad|_K: 1.506e-03 alpha: 7.200e-02 linmin: -3.577e-03 t[s]: 65.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 65.79 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.159895e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 65.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 66.07 +ElecMinimize: Step increased F by 2.210986e-01, reducing alpha to 4.538067e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 66.33 + FillingsUpdate: mu: -0.035607475 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00012 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 4 F: -7.183729703174955 |grad|_K: 1.360e-03 alpha: 4.538e-02 linmin: -4.478e-03 t[s]: 66.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 66.61 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.361420e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 66.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 66.98 +ElecMinimize: Step increased F by 2.317199e-01, reducing alpha to 3.399823e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 67.25 + FillingsUpdate: mu: -0.033676138 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 5 F: -7.190895587772815 |grad|_K: 1.228e-03 alpha: 3.400e-02 linmin: -5.223e-03 t[s]: 67.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 67.53 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.019947e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 67.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 67.82 +ElecMinimize: Step increased F by 2.306283e-01, reducing alpha to 2.773200e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 68.09 + FillingsUpdate: mu: -0.031790333 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 6 F: -7.196768363560500 |grad|_K: 1.108e-03 alpha: 2.773e-02 linmin: -5.960e-03 t[s]: 68.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 68.34 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.319601e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 68.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 68.62 +ElecMinimize: Step increased F by 2.236711e-01, reducing alpha to 2.379264e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 68.89 + FillingsUpdate: mu: -0.030039016 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 7 F: -7.201571875349961 |grad|_K: 1.001e-03 alpha: 2.379e-02 linmin: -6.761e-03 t[s]: 69.04 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 69.15 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.137792e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 69.29 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 69.42 +ElecMinimize: Step increased F by 4.812337e-02, reducing alpha to 2.110432e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 69.68 + FillingsUpdate: mu: -0.028399952 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 8 F: -7.205498586628252 |grad|_K: 9.035e-04 alpha: 2.110e-02 linmin: -7.687e-03 t[s]: 69.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 69.94 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.331295e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 70.07 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.899388e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 70.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 70.34 + FillingsUpdate: mu: -0.025361473 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 9 F: -7.211426767203036 |grad|_K: 7.342e-04 alpha: 3.724e-02 linmin: -8.704e-03 t[s]: 70.49 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 70.62 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.117214e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 70.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 70.90 +ElecMinimize: Step increased F by 5.774276e-02, reducing alpha to 1.927817e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 71.15 + FillingsUpdate: mu: -0.024066961 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 10 F: -7.213538936119692 |grad|_K: 6.642e-04 alpha: 1.928e-02 linmin: -1.074e-02 t[s]: 71.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 71.42 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.783452e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 71.55 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.735036e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 71.68 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 71.83 + FillingsUpdate: mu: -0.022720618 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 11 F: -7.215474832479623 |grad|_K: 5.935e-04 alpha: 1.999e-02 linmin: -1.363e-02 t[s]: 71.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.09 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.998429e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.36 +ElecMinimize: Step increased F by 6.243475e-04, reducing alpha to 1.691595e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 72.61 + FillingsUpdate: mu: -0.021598536 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.7 +ElecMinimize: Iter: 12 F: -7.216869174103066 |grad|_K: 5.373e-04 alpha: 1.692e-02 linmin: -1.845e-02 t[s]: 72.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 72.87 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.074784e-02. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.01 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.522435e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.30 + FillingsUpdate: mu: -0.011087480 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 1.49 +ElecMinimize: Iter: 13 F: -7.222872651602239 |grad|_K: 2.699e-04 alpha: 1.595e-01 linmin: 3.458e-03 t[s]: 73.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.57 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.72 + FillingsUpdate: mu: -0.008840012 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.13 +ElecMinimize: Iter: 14 F: -7.222918475412180 |grad|_K: 2.223e-04 alpha: 5.438e-02 linmin: 1.237e-04 t[s]: 73.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 73.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.11 + FillingsUpdate: mu: -0.009323448 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 15 F: -7.222979405154797 |grad|_K: 1.872e-04 alpha: 6.086e-02 linmin: -3.799e-04 t[s]: 74.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.39 +ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.825914e-01. + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.65 + FillingsUpdate: mu: -0.007805535 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00016 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 16 F: -7.223177678752400 |grad|_K: 1.787e-04 alpha: 2.304e-01 linmin: -5.354e-05 t[s]: 74.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 74.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.05 + FillingsUpdate: mu: -0.006596480 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00022 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 17 F: -7.223333373472864 |grad|_K: 1.755e-04 alpha: 2.305e-01 linmin: 5.364e-09 t[s]: 75.20 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.31 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.44 + FillingsUpdate: mu: -0.006490491 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00027 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 18 F: -7.223470428675428 |grad|_K: 1.763e-04 alpha: 2.230e-01 linmin: 4.634e-09 t[s]: 75.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.69 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 75.82 + FillingsUpdate: mu: -0.007275275 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00027 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 19 F: -7.223610859829354 |grad|_K: 1.789e-04 alpha: 2.266e-01 linmin: -3.467e-07 t[s]: 75.98 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.10 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.23 + FillingsUpdate: mu: -0.008780742 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00023 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 20 F: -7.223754222992666 |grad|_K: 1.780e-04 alpha: 2.244e-01 linmin: -1.586e-07 t[s]: 76.38 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.50 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.64 + FillingsUpdate: mu: -0.010624586 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00017 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 21 F: -7.223889566040055 |grad|_K: 1.674e-04 alpha: 2.142e-01 linmin: -5.145e-08 t[s]: 76.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 76.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.07 + FillingsUpdate: mu: -0.012260504 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.17 +ElecMinimize: Iter: 22 F: -7.224002204835204 |grad|_K: 1.480e-04 alpha: 2.014e-01 linmin: 1.443e-06 t[s]: 77.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.46 + FillingsUpdate: mu: -0.013320902 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 23 F: -7.224086492540878 |grad|_K: 1.262e-04 alpha: 1.930e-01 linmin: -2.032e-07 t[s]: 77.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 77.86 + FillingsUpdate: mu: -0.013778375 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 24 F: -7.224147116464928 |grad|_K: 1.076e-04 alpha: 1.906e-01 linmin: -4.482e-06 t[s]: 78.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.13 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.27 + FillingsUpdate: mu: -0.013785692 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00005 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 25 F: -7.224192526091223 |grad|_K: 9.398e-05 alpha: 1.963e-01 linmin: -5.139e-08 t[s]: 78.42 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.66 + FillingsUpdate: mu: -0.013461064 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00006 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 26 F: -7.224227995504596 |grad|_K: 8.433e-05 alpha: 2.013e-01 linmin: 4.928e-09 t[s]: 78.81 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 78.93 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.07 + FillingsUpdate: mu: -0.012937992 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 27 F: -7.224257014440338 |grad|_K: 7.674e-05 alpha: 2.045e-01 linmin: 1.715e-08 t[s]: 79.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.46 + FillingsUpdate: mu: -0.012325823 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 28 F: -7.224281166639472 |grad|_K: 7.023e-05 alpha: 2.055e-01 linmin: 6.543e-09 t[s]: 79.61 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.73 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 79.87 + FillingsUpdate: mu: -0.011748586 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 29 F: -7.224301540981216 |grad|_K: 6.503e-05 alpha: 2.070e-01 linmin: -4.826e-09 t[s]: 80.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.26 + FillingsUpdate: mu: -0.011319465 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 30 F: -7.224319374983164 |grad|_K: 6.179e-05 alpha: 2.114e-01 linmin: 3.132e-09 t[s]: 80.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.65 + FillingsUpdate: mu: -0.011004166 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 31 F: -7.224336016618968 |grad|_K: 6.075e-05 alpha: 2.184e-01 linmin: 2.599e-08 t[s]: 80.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 80.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.05 + FillingsUpdate: mu: -0.010860599 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 32 F: -7.224352574260242 |grad|_K: 6.121e-05 alpha: 2.248e-01 linmin: 8.365e-08 t[s]: 81.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.39 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.55 + FillingsUpdate: mu: -0.010906930 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 33 F: -7.224369503315697 |grad|_K: 6.168e-05 alpha: 2.264e-01 linmin: -1.375e-08 t[s]: 81.72 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 81.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.00 + FillingsUpdate: mu: -0.011069762 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 34 F: -7.224386361988347 |grad|_K: 6.064e-05 alpha: 2.221e-01 linmin: -2.304e-08 t[s]: 82.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.27 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.43 + FillingsUpdate: mu: -0.011338812 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 35 F: -7.224402108860978 |grad|_K: 5.753e-05 alpha: 2.146e-01 linmin: -1.531e-08 t[s]: 82.60 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.71 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 82.85 + FillingsUpdate: mu: -0.011603665 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00007 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 36 F: -7.224415858831708 |grad|_K: 5.304e-05 alpha: 2.082e-01 linmin: -3.461e-08 t[s]: 83.01 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.12 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.26 + FillingsUpdate: mu: -0.011789719 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 37 F: -7.224427354217640 |grad|_K: 4.820e-05 alpha: 2.048e-01 linmin: -1.042e-08 t[s]: 83.41 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.52 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.68 + FillingsUpdate: mu: -0.011911450 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00008 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 38 F: -7.224436789292001 |grad|_K: 4.353e-05 alpha: 2.035e-01 linmin: 1.555e-08 t[s]: 83.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 83.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.08 + FillingsUpdate: mu: -0.011945687 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 39 F: -7.224444426707251 |grad|_K: 3.891e-05 alpha: 2.020e-01 linmin: 1.203e-08 t[s]: 84.24 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.36 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.50 + FillingsUpdate: mu: -0.011898153 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 40 F: -7.224450430878970 |grad|_K: 3.412e-05 alpha: 1.988e-01 linmin: -2.143e-09 t[s]: 84.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.77 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 84.91 + FillingsUpdate: mu: -0.011835529 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 41 F: -7.224454957382194 |grad|_K: 2.936e-05 alpha: 1.949e-01 linmin: -5.390e-08 t[s]: 85.06 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.18 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.31 + FillingsUpdate: mu: -0.011753891 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 42 F: -7.224458286423736 |grad|_K: 2.526e-05 alpha: 1.936e-01 linmin: -1.776e-08 t[s]: 85.46 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.58 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 85.72 + FillingsUpdate: mu: -0.011694255 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00011 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 43 F: -7.224460803917118 |grad|_K: 2.244e-05 alpha: 1.977e-01 linmin: -1.346e-09 t[s]: 85.88 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.02 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.16 + FillingsUpdate: mu: -0.011637295 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 44 F: -7.224462893972095 |grad|_K: 2.113e-05 alpha: 2.081e-01 linmin: -3.552e-09 t[s]: 86.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.60 + FillingsUpdate: mu: -0.011588457 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 45 F: -7.224464867511027 |grad|_K: 2.113e-05 alpha: 2.216e-01 linmin: -1.175e-08 t[s]: 86.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.85 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 86.99 + FillingsUpdate: mu: -0.011570587 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 46 F: -7.224466928237947 |grad|_K: 2.184e-05 alpha: 2.313e-01 linmin: 3.983e-09 t[s]: 87.14 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.38 + FillingsUpdate: mu: -0.011586666 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 47 F: -7.224469131541988 |grad|_K: 2.238e-05 alpha: 2.316e-01 linmin: 1.436e-09 t[s]: 87.55 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 87.79 + FillingsUpdate: mu: -0.011618874 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 48 F: -7.224471372805490 |grad|_K: 2.214e-05 alpha: 2.242e-01 linmin: 2.827e-09 t[s]: 87.96 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.09 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.24 + FillingsUpdate: mu: -0.011630696 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 49 F: -7.224473484391578 |grad|_K: 2.114e-05 alpha: 2.159e-01 linmin: 1.248e-08 t[s]: 88.40 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.51 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.65 + FillingsUpdate: mu: -0.011674010 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 50 F: -7.224475365572806 |grad|_K: 1.980e-05 alpha: 2.110e-01 linmin: -2.026e-09 t[s]: 88.80 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 88.91 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.07 + FillingsUpdate: mu: -0.011714048 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 51 F: -7.224476999539474 |grad|_K: 1.836e-05 alpha: 2.090e-01 linmin: -9.203e-10 t[s]: 89.23 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.34 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.48 + FillingsUpdate: mu: -0.011759278 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 52 F: -7.224478386767107 |grad|_K: 1.673e-05 alpha: 2.063e-01 linmin: -6.122e-09 t[s]: 89.65 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.75 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 89.90 + FillingsUpdate: mu: -0.011762710 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 53 F: -7.224479506637288 |grad|_K: 1.474e-05 alpha: 2.005e-01 linmin: -6.004e-09 t[s]: 90.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.21 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.41 + FillingsUpdate: mu: -0.011773177 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 54 F: -7.224480345313231 |grad|_K: 1.252e-05 alpha: 1.934e-01 linmin: -2.140e-08 t[s]: 90.56 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.66 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 90.80 + FillingsUpdate: mu: -0.011772372 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 55 F: -7.224480935930204 |grad|_K: 1.045e-05 alpha: 1.889e-01 linmin: -1.738e-09 t[s]: 90.97 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.08 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.22 + FillingsUpdate: mu: -0.011783252 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 56 F: -7.224481350251414 |grad|_K: 8.882e-06 alpha: 1.903e-01 linmin: -8.987e-11 t[s]: 91.37 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.48 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.61 + FillingsUpdate: mu: -0.011782920 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 57 F: -7.224481662814035 |grad|_K: 7.963e-06 alpha: 1.986e-01 linmin: 2.830e-10 t[s]: 91.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 91.86 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.00 + FillingsUpdate: mu: -0.011763580 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 58 F: -7.224481930720349 |grad|_K: 7.634e-06 alpha: 2.118e-01 linmin: -9.809e-10 t[s]: 92.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.25 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.38 + FillingsUpdate: mu: -0.011741132 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 59 F: -7.224482192023443 |grad|_K: 7.722e-06 alpha: 2.247e-01 linmin: -3.030e-09 t[s]: 92.53 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.64 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 92.77 + FillingsUpdate: mu: -0.011755951 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 60 F: -7.224482467960503 |grad|_K: 7.990e-06 alpha: 2.319e-01 linmin: 4.739e-10 t[s]: 92.92 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.17 + FillingsUpdate: mu: -0.011714856 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 61 F: -7.224482762672161 |grad|_K: 8.193e-06 alpha: 2.314e-01 linmin: 1.684e-09 t[s]: 93.32 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.45 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.60 + FillingsUpdate: mu: -0.011705827 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 62 F: -7.224483064397601 |grad|_K: 8.154e-06 alpha: 2.253e-01 linmin: 8.887e-10 t[s]: 93.76 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 93.87 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.00 + FillingsUpdate: mu: -0.011699490 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.18 +ElecMinimize: Iter: 63 F: -7.224483352637332 |grad|_K: 7.819e-06 alpha: 2.173e-01 linmin: 7.140e-09 t[s]: 94.16 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.47 + FillingsUpdate: mu: -0.011678124 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.19 +ElecMinimize: Iter: 64 F: -7.224483608234630 |grad|_K: 7.231e-06 alpha: 2.096e-01 linmin: 3.395e-10 t[s]: 94.62 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.74 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 94.88 + FillingsUpdate: mu: -0.011679427 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.19 +ElecMinimize: Iter: 65 F: -7.224483820324497 |grad|_K: 6.493e-06 alpha: 2.033e-01 linmin: 5.231e-10 t[s]: 95.03 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.15 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.29 + FillingsUpdate: mu: -0.011682470 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00010 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.19 +ElecMinimize: Iter: 66 F: -7.224483987854757 |grad|_K: 5.723e-06 alpha: 1.992e-01 linmin: 1.634e-09 t[s]: 95.44 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.54 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.68 + FillingsUpdate: mu: -0.011697855 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.19 +ElecMinimize: Iter: 67 F: -7.224484116887568 |grad|_K: 5.015e-06 alpha: 1.975e-01 linmin: -7.233e-09 t[s]: 95.83 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 95.94 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 96.07 + FillingsUpdate: mu: -0.011695175 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.19 +ElecMinimize: Iter: 68 F: -7.224484216278630 |grad|_K: 4.420e-06 alpha: 1.980e-01 linmin: -2.089e-09 t[s]: 96.22 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 96.33 + Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 96.50 + FillingsUpdate: mu: -0.011709313 nElectrons: 8.000000 magneticMoment: [ Abs: 6.00009 Tot: +6.00000 ] + SubspaceRotationAdjust: set factor to 2.19 +ElecMinimize: Iter: 69 F: -7.224484294330543 |grad|_K: 3.946e-06 alpha: 2.002e-01 linmin: 4.034e-10 t[s]: 96.65 +ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). +Setting wave functions to eigenvectors of Hamiltonian +Converging empty states (this may take a while): |deigs|: 5.466e-07 + +Computing DFT-D3 correction: +# coordination-number Si 4.138 4.138 +# diagonal-C6 Si 150.04 150.04 +EvdW_6 = -0.005426 +EvdW_8 = -0.006220 +LatticeMinimize: Step failed along negative gradient direction. +LatticeMinimize: Probably at roundoff error limit. (Stopping) + +Dumping 'jdftx.fillings' ... done +Dumping 'jdftx.wfns' ... done +Dumping 'jdftx.fluidState' ... done +Dumping 'jdftx.ionpos' ... done +Dumping 'jdftx.lattice' ... done +Dumping 'jdftx.d_tot' ... done +Dumping 'jdftx.eigenvals' ... done +End date and time: Wed Sep 25 17:55:46 2024 (Duration: 0-0:01:37.47) +Done! From 5953f5d53ed9575b720303e3eb7e0152540099b2 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Sun, 29 Sep 2024 16:31:16 -0600 Subject: [PATCH 161/203] Changed imports to pymatgen io. --- src/atomate2/jdftx/io/example-read-out.py | 2 +- src/atomate2/jdftx/io/example-read.py | 2 +- src/atomate2/jdftx/io/jdftxinfile.py | 4 ++-- .../jdftx/io/jdftxinfile_master_format.py | 4 ++-- .../jdftx/io/jdftxinfile_ref_options.py | 2 +- src/atomate2/jdftx/io/jdftxoutfile.py | 6 ++--- src/atomate2/jdftx/io/jdftxoutfileslice.py | 9 ++++---- src/atomate2/jdftx/io/jeiters.py | 2 +- src/atomate2/jdftx/io/joutstructure.py | 4 ++-- src/atomate2/jdftx/io/joutstructures.py | 4 ++-- src/atomate2/jdftx/jobs/base.py | 1 - src/atomate2/jdftx/run.py | 1 - src/atomate2/jdftx/schemas/calculation.py | 4 ++-- src/atomate2/jdftx/sets/base.py | 2 +- tests/jdftx/conftest.py | 22 +++++++++++++++++-- tests/jdftx/io/deleteme.ipynb | 6 ++--- tests/jdftx/io/deleteme2.ipynb | 4 ++-- tests/jdftx/io/test_jdftxinfile.py | 2 +- tests/jdftx/io/test_jdftxinfile_tags.py | 4 ++-- tests/jdftx/io/test_jdftxoutfile.py | 2 +- tests/jdftx/io/test_jeiters.py | 4 ++-- tests/jdftx/io/test_joutstructure.py | 2 +- tests/jdftx/io/test_joutstructures.py | 2 +- tests/jdftx/sets/set_load_testing.py | 2 +- .../jdftx/ionicmin_test/inputs/init.in | 4 ++-- .../jdftx/latticemin_test/inputs/init.in | 4 ++-- tests/test_data/jdftx/sp_test/inputs/init.in | 4 ++-- 27 files changed, 62 insertions(+), 47 deletions(-) diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py index ba36b13f60..76a0a21fc7 100644 --- a/src/atomate2/jdftx/io/example-read-out.py +++ b/src/atomate2/jdftx/io/example-read-out.py @@ -2,7 +2,7 @@ from pathlib import Path -from atomate2.jdftx.io.jdftxoutfile import JDFTXOutfile +from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile path = Path(__file__) filename = path.parents[0] / Path("latticeminimize.out") diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py index a1c42bc32d..26046b0aa2 100644 --- a/src/atomate2/jdftx/io/example-read.py +++ b/src/atomate2/jdftx/io/example-read.py @@ -4,7 +4,7 @@ import numpy as np -from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile # read file example diff --git a/src/atomate2/jdftx/io/jdftxinfile.py b/src/atomate2/jdftx/io/jdftxinfile.py index 2a0ef44a1b..e21c8530b6 100644 --- a/src/atomate2/jdftx/io/jdftxinfile.py +++ b/src/atomate2/jdftx/io/jdftxinfile.py @@ -19,8 +19,8 @@ from pymatgen.util.io_utils import clean_lines from pathlib import Path -from atomate2.jdftx.io.generic_tags import flatten_list, DumpTagContainer -from atomate2.jdftx.io.jdftxinfile_master_format import ( +from pymatgen.io.jdftx.generic_tags import flatten_list, DumpTagContainer +from pymatgen.io.jdftx.jdftxinfile_master_format import ( __PHONON_TAGS__, __TAG_LIST__, __WANNIER_TAGS__, diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py index 837619dc3f..428b1913ab 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ b/src/atomate2/jdftx/io/jdftxinfile_master_format.py @@ -1,10 +1,10 @@ from copy import deepcopy -from atomate2.jdftx.io.jdftxinfile_ref_options import ( +from pymatgen.io.jdftx.jdftxinfile_ref_options import ( JDFTXFluid_subtagdict, JDFTXMinimize_subtagdict ) -from atomate2.jdftx.io.jdftxinfile_ref_options import ( +from pymatgen.io.jdftx.jdftxinfile_ref_options import ( JDFTXDumpFreqOptions, JDFTXDumpVarOptions, func_options, func_x_options, func_c_options, func_xc_options, diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py index e1c65a86dd..1984eda8b2 100644 --- a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py +++ b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py @@ -1,4 +1,4 @@ -from atomate2.jdftx.io.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer +from pymatgen.io.jdftx.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer func_options = [ diff --git a/src/atomate2/jdftx/io/jdftxoutfile.py b/src/atomate2/jdftx/io/jdftxoutfile.py index afcfbf768e..728c942180 100644 --- a/src/atomate2/jdftx/io/jdftxoutfile.py +++ b/src/atomate2/jdftx/io/jdftxoutfile.py @@ -8,14 +8,14 @@ from monty.io import zopen -from atomate2.jdftx.io.jdftxoutfileslice import JDFTXOutfileSlice -from atomate2.jdftx.io.jminsettings import ( +from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice +from pymatgen.io.jdftx.jminsettings import ( JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice, ) -from atomate2.jdftx.io.joutstructures import JOutStructures +from pymatgen.io.jdftx.joutstructures import JOutStructures class ClassPrintFormatter: diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py index c9c93c07c8..d95e5bd6d7 100644 --- a/src/atomate2/jdftx/io/jdftxoutfileslice.py +++ b/src/atomate2/jdftx/io/jdftxoutfileslice.py @@ -15,21 +15,21 @@ from pymatgen.core.trajectory import Trajectory from pymatgen.core.units import Ha_to_eV, ang_to_bohr -from atomate2.jdftx.io.data import atom_valence_electrons -from atomate2.jdftx.io.jdftxoutfileslice_helpers import ( +from pymatgen.io.jdftx.data import atom_valence_electrons +from pymatgen.io.jdftx.jdftxoutfileslice_helpers import ( find_all_key, find_first_range_key, find_key, find_key_first, key_exists, ) -from atomate2.jdftx.io.jminsettings import ( +from pymatgen.io.jdftx.jminsettings import ( JMinSettingsElectronic, JMinSettingsFluid, JMinSettingsIonic, JMinSettingsLattice, ) -from atomate2.jdftx.io.joutstructures import JOutStructures +from pymatgen.io.jdftx.joutstructures import JOutStructures class ClassPrintFormatter: @@ -890,7 +890,6 @@ def _set_ecomponents(self, text: list[str]) -> None: ecomp = self.jstrucs[-1].ecomponents if self.etype not in ecomp: ecomp[self.etype] = self.jstrucs[-1].E - # line = find_key("# Energy components:", text) self.ecomponents = ecomp def calculate_filling( diff --git a/src/atomate2/jdftx/io/jeiters.py b/src/atomate2/jdftx/io/jeiters.py index 1b1d9a5665..e2fe8fe65a 100644 --- a/src/atomate2/jdftx/io/jeiters.py +++ b/src/atomate2/jdftx/io/jeiters.py @@ -9,7 +9,7 @@ from dataclasses import field from typing import Any -from atomate2.jdftx.io.jeiter import JEiter +from pymatgen.io.jdftx.jeiter import JEiter def gather_line_collections( diff --git a/src/atomate2/jdftx/io/joutstructure.py b/src/atomate2/jdftx/io/joutstructure.py index 12a032513c..6c4d951cc5 100644 --- a/src/atomate2/jdftx/io/joutstructure.py +++ b/src/atomate2/jdftx/io/joutstructure.py @@ -11,8 +11,8 @@ from pymatgen.core.structure import Lattice, Structure from pymatgen.core.units import Ha_to_eV, bohr_to_ang -from atomate2.jdftx.io.jeiters import JEiters -from atomate2.jdftx.io.joutstructure_helpers import ( +from pymatgen.io.jdftx.jeiters import JEiters +from pymatgen.io.jdftx.joutstructure_helpers import ( _get_colon_var_t1, correct_iter_type, is_charges_line, diff --git a/src/atomate2/jdftx/io/joutstructures.py b/src/atomate2/jdftx/io/joutstructures.py index 273260c6f0..ffc1cbc4eb 100644 --- a/src/atomate2/jdftx/io/joutstructures.py +++ b/src/atomate2/jdftx/io/joutstructures.py @@ -9,8 +9,8 @@ from dataclasses import dataclass, field from typing import Any -from atomate2.jdftx.io.joutstructure import JOutStructure -from atomate2.jdftx.io.joutstructure_helpers import ( +from pymatgen.io.jdftx.joutstructure import JOutStructure +from pymatgen.io.jdftx.joutstructure_helpers import ( correct_iter_type, is_lowdin_start_line, ) diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 106a7bcb82..c907790747 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -69,7 +69,6 @@ def jdftx_job(method: Callable) -> job: """ return job(method, data=_DATA_OBJECTS, output_schema=TaskDoc) - @dataclass class BaseJdftxMaker(Maker): """ diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index f666ec4074..b263543c1e 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -35,7 +35,6 @@ def run_jdftx( if job_type == JobType.NORMAL: job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs) - print("input file", job.input_file) job.run() diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 134b0567c0..2bd0180830 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -10,8 +10,8 @@ from pydantic import BaseModel, Field from pymatgen.core.structure import Structure -from atomate2.jdftx.io.jdftxinfile import JDFTXInfile -from atomate2.jdftx.io.jdftxoutfile import JDFTXOutfile +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile +from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile from atomate2.jdftx.schemas.enums import TaskType __author__ = "Cooper Tezak " diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 5a53c45d5d..727d0954a4 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -11,7 +11,7 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet -from atomate2.jdftx.io.jdftxinfile import ( # TODO update this to the pymatgen module +from pymatgen.io.jdftx.jdftxinfile import ( JDFTXInfile, JDFTXStructure, ) diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index c3235548f2..46df5d6ffb 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -10,9 +10,10 @@ from monty.os.path import zpath as monty_zpath from contextlib import contextmanager from atomate2.jdftx.sets.base import FILE_NAMES -from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile from jobflow import CURRENT_JOB import shutil +import math if TYPE_CHECKING: from collections.abc import Sequence @@ -95,7 +96,10 @@ def fake_run_jdftx( if "init.in" in check_inputs: results = check_input(ref_path, input_settings) for key, (user_val, ref_val) in results.items(): - assert user_val == ref_val, f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" + if isinstance(user_val, dict) and isinstance(ref_val, dict): + compare_dict(user_val, ref_val, key) + else: + assert user_val == ref_val, f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" logger.info("Verified inputs successfully") @@ -122,6 +126,20 @@ def check_input(ref_path, input_settings: Sequence[str] = None): return results +def compare_dict(user_val, ref_val, key, rel_tol=1e-9): + for sub_key, user_sub_val in user_val.items(): + ref_sub_val = ref_val[sub_key] + + if isinstance(user_sub_val, (int, float)) and isinstance(ref_sub_val, (int, float)): + # Compare numerical values with tolerance + assert math.isclose(user_sub_val, ref_sub_val, rel_tol=rel_tol), ( + f"Mismatch for {key}.{sub_key}: user_val={user_sub_val}, ref_val={ref_sub_val}" + ) + else: + assert user_sub_val == ref_sub_val, ( + f"Mismatch for {key}.{sub_key}: user_val={user_sub_val}, ref_val={ref_sub_val}" + ) + def clear_jdftx_inputs(): if (file_path:= zpath("init.in")).exists(): file_path.unlink() diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb index d375d5974f..9f7b5c663c 100644 --- a/tests/jdftx/io/deleteme.ipynb +++ b/tests/jdftx/io/deleteme.ipynb @@ -9,8 +9,8 @@ "import os\n", "from pathlib import Path\n", "\n", - "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", - "from atomate2.jdftx.io.JDFTXOutfile import JDFTXOutfile" + "from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile\n", + "from pymatgen.io.jdftx.JDFTXOutfile import JDFTXOutfile" ] }, { @@ -106,7 +106,7 @@ "metadata": {}, "outputs": [], "source": [ - "from atomate2.jdftx.io.JDFTXInfile_master_format import *" + "from pymatgen.io.jdftx.jdftxinfile_master_format import *" ] }, { diff --git a/tests/jdftx/io/deleteme2.ipynb b/tests/jdftx/io/deleteme2.ipynb index bb7fe56ef6..ccf71dca8b 100644 --- a/tests/jdftx/io/deleteme2.ipynb +++ b/tests/jdftx/io/deleteme2.ipynb @@ -62,7 +62,7 @@ " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", " exec(code_obj, self.user_global_ns, self.user_ns)\n", " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_99679/128994231.py\", line 1, in \n", - " from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile\n", + " from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile\n", " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", " SETTINGS = Atomate2Settings()\n", " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", @@ -91,7 +91,7 @@ } ], "source": [ - "from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile" + "from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile" ] }, { diff --git a/tests/jdftx/io/test_jdftxinfile.py b/tests/jdftx/io/test_jdftxinfile.py index 8c23d4877d..6115d8872e 100644 --- a/tests/jdftx/io/test_jdftxinfile.py +++ b/tests/jdftx/io/test_jdftxinfile.py @@ -1,5 +1,5 @@ from pathlib import Path -from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile from pytest import approx import pytest from pymatgen.util.typing import PathLike diff --git a/tests/jdftx/io/test_jdftxinfile_tags.py b/tests/jdftx/io/test_jdftxinfile_tags.py index fdb651bd0e..77dd6d8a53 100644 --- a/tests/jdftx/io/test_jdftxinfile_tags.py +++ b/tests/jdftx/io/test_jdftxinfile_tags.py @@ -1,6 +1,6 @@ # import pytest -from atomate2.jdftx.io.jdftxinfile_master_format import * -from atomate2.jdftx.io.jdftxinfile import JDFTXInfile +from pymatgen.io.jdftx.jdftxinfile_master_format import * +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile from pathlib import Path import os diff --git a/tests/jdftx/io/test_jdftxoutfile.py b/tests/jdftx/io/test_jdftxoutfile.py index ca10272f25..724a1fcbd6 100644 --- a/tests/jdftx/io/test_jdftxoutfile.py +++ b/tests/jdftx/io/test_jdftxoutfile.py @@ -5,7 +5,7 @@ from pymatgen.util.typing import PathLike from pytest import approx -from atomate2.jdftx.io.jdftxoutfile import JDFTXOutfile +from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile ex_files_dir = Path(__file__).parents[0] / "example_files" diff --git a/tests/jdftx/io/test_jeiters.py b/tests/jdftx/io/test_jeiters.py index 4b97c42314..b7d0fed86a 100644 --- a/tests/jdftx/io/test_jeiters.py +++ b/tests/jdftx/io/test_jeiters.py @@ -2,8 +2,8 @@ from pymatgen.core.units import Ha_to_eV from pytest import approx -from atomate2.jdftx.io.jeiter import JEiter -from atomate2.jdftx.io.jeiters import JEiters +from pymatgen.io.jdftx.jeiter import JEiter +from pymatgen.io.jdftx.jeiters import JEiters ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 \ nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" diff --git a/tests/jdftx/io/test_joutstructure.py b/tests/jdftx/io/test_joutstructure.py index b03378bdc9..b0da1b9fc3 100644 --- a/tests/jdftx/io/test_joutstructure.py +++ b/tests/jdftx/io/test_joutstructure.py @@ -5,7 +5,7 @@ from pymatgen.core.units import Ha_to_eV, bohr_to_ang from pytest import approx -from atomate2.jdftx.io.joutstructure import JOutStructure +from pymatgen.io.jdftx.joutstructure import JOutStructure ex_files_dir = Path(__file__).parents[0] / "example_files" ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" diff --git a/tests/jdftx/io/test_joutstructures.py b/tests/jdftx/io/test_joutstructures.py index f2c3fd29c9..c53718e481 100644 --- a/tests/jdftx/io/test_joutstructures.py +++ b/tests/jdftx/io/test_joutstructures.py @@ -4,7 +4,7 @@ from pymatgen.core.units import Ha_to_eV from pytest import approx -from atomate2.jdftx.io.joutstructures import JOutStructures +from pymatgen.io.jdftx.joutstructures import JOutStructures ex_files_dir = Path(__file__).parents[0] / "example_files" ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" diff --git a/tests/jdftx/sets/set_load_testing.py b/tests/jdftx/sets/set_load_testing.py index 2be78d04c3..71ebfdc064 100644 --- a/tests/jdftx/sets/set_load_testing.py +++ b/tests/jdftx/sets/set_load_testing.py @@ -1,6 +1,6 @@ import pathlib -from atomate2.jdftx.io.JDFTXInfile import JDFTXInfile +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile from atomate2.jdftx.sets.base import JdftxInputGenerator p = pathlib.Path(__file__) diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in index 7d3da893e3..8db5df1a77 100644 --- a/tests/test_data/jdftx/ionicmin_test/inputs/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -3,8 +3,8 @@ lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +ion Si 0.250000000000 0.250000000000 0.250000000000 1 +ion Si 0.000000000000 0.000000000000 0.000000000000 1 core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in index 7101760524..a4fb03161f 100644 --- a/tests/test_data/jdftx/latticemin_test/inputs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -3,8 +3,8 @@ lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +ion Si 0.250000000000 0.250000000000 0.250000000000 1 +ion Si 0.000000000000 0.000000000000 0.000000000000 1 core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in index 920bf4de88..be96e5b980 100644 --- a/tests/test_data/jdftx/sp_test/inputs/init.in +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -3,8 +3,8 @@ lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ 3.653761509685 3.653761509685 7.307523019371 -ion Si0 0.250000000000 0.250000000000 0.250000000000 1 -ion Si1 0.000000000000 0.000000000000 0.000000000000 1 +ion Si 0.250000000000 0.250000000000 0.250000000000 1 +ion Si 0.000000000000 0.000000000000 0.000000000000 1 core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp From ecabec755f2905216a192045cf9d48d45f9b115d Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Sun, 29 Sep 2024 17:40:54 -0600 Subject: [PATCH 162/203] pre-commit changes on test scripts --- src/atomate2/jdftx/files.py | 2 + src/atomate2/jdftx/io/CO.in | 48 - src/atomate2/jdftx/io/README.MD | 4 - src/atomate2/jdftx/io/__init__.py | 0 src/atomate2/jdftx/io/data.py | 73 - src/atomate2/jdftx/io/example-read-out.py | 23 - src/atomate2/jdftx/io/example-read.py | 113 - src/atomate2/jdftx/io/generic_tags.py | 756 -- src/atomate2/jdftx/io/generic_tags_new.py | 97 - src/atomate2/jdftx/io/input-simple1.in | 29 - src/atomate2/jdftx/io/input-simple2.in | 13 - src/atomate2/jdftx/io/inputs.py | 1179 --- src/atomate2/jdftx/io/jdftx.out | 711 -- src/atomate2/jdftx/io/jdftxinfile.py | 582 -- .../jdftx/io/jdftxinfile_master_format.py | 1234 --- .../jdftx/io/jdftxinfile_ref_options.py | 666 -- src/atomate2/jdftx/io/jdftxoutfile.py | 236 - src/atomate2/jdftx/io/jdftxoutfileslice.py | 994 --- .../jdftx/io/jdftxoutfileslice_helpers.py | 166 - src/atomate2/jdftx/io/jeiter.py | 254 - src/atomate2/jdftx/io/jeiters.py | 273 - src/atomate2/jdftx/io/jminsettings.py | 325 - src/atomate2/jdftx/io/joutstructure.py | 639 -- .../jdftx/io/joutstructure_helpers.py | 223 - src/atomate2/jdftx/io/joutstructures.py | 293 - src/atomate2/jdftx/io/latticeminimize.out | 6576 ---------------- src/atomate2/jdftx/io/outputs.py | 0 src/atomate2/jdftx/jobs/base.py | 8 +- src/atomate2/jdftx/jobs/core.py | 21 +- src/atomate2/jdftx/jobs/test_run.py | 6 - src/atomate2/jdftx/run.py | 8 +- src/atomate2/jdftx/schemas/calculation.py | 9 +- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 4 +- src/atomate2/jdftx/sets/base.py | 14 +- src/atomate2/jdftx/sets/core.py | 7 +- tests/cp2k/conftest.py | 9 +- tests/cp2k/jobs/output.txt | 78 +- tests/jdftx/conftest.py | 74 +- tests/jdftx/io/__init__.py | 1 - tests/jdftx/io/deleteme.ipynb | 153 - tests/jdftx/io/deleteme2.ipynb | 231 - tests/jdftx/io/example_files/.str_jif.swp | Bin 12288 -> 0 bytes tests/jdftx/io/example_files/CO.in | 48 - tests/jdftx/io/example_files/GC_ion.out | 6732 ----------------- .../io/example_files/ex_out_slice_ionmin | 6732 ----------------- .../io/example_files/ex_out_slice_latmin | 1181 --- .../ex_text_slice_forJAtoms_latmin | 135 - .../ex_text_slice_forJAtoms_latmin2 | 135 - .../jdftx/io/example_files/example_ionmin.out | 6732 ----------------- .../jdftx/io/example_files/example_latmin.out | 6576 ---------------- tests/jdftx/io/example_files/example_sp.in | 185 - tests/jdftx/io/example_files/example_sp.out | 711 -- .../jdftx/io/example_files/example_sp_copy.in | 140 - tests/jdftx/io/example_files/infile_dict | 1 - tests/jdftx/io/example_files/input-simple1.in | 28 - tests/jdftx/io/example_files/input-simple2.in | 13 - tests/jdftx/io/example_files/jdftx.out | 711 -- .../io/example_files/latticeminimize.out | 6576 ---------------- .../latticeminimize_different.out | 1328 ---- tests/jdftx/io/example_files/problem1.out | 494 -- tests/jdftx/io/example_files/str_dict_jif | 1 - tests/jdftx/io/example_files/str_jif | 53 - tests/jdftx/io/example_files/str_jif2 | 53 - tests/jdftx/io/test_io | 0 tests/jdftx/io/test_jdftxinfile.py | 91 - tests/jdftx/io/test_jdftxinfile_tags.py | 15 - tests/jdftx/io/test_jdftxoutfile.py | 176 - tests/jdftx/io/test_jdftxoutfileslice.py | 37 - tests/jdftx/io/test_jeiters.py | 141 - tests/jdftx/io/test_joutstructure.py | 138 - tests/jdftx/io/test_joutstructures.py | 83 - tests/jdftx/jobs/test_core.py | 21 +- tests/jdftx/sets/set_load_testing.py | 38 - tests/jdftx/sets/test_core.py | 26 +- .../jdftx/ionicmin_test/inputs/init.in | 51 +- .../jdftx/ionicmin_test/outputs/jdftx.out | 12 +- .../jdftx/latticemin_test/inputs/init.in | 49 +- .../jdftx/latticemin_test/outputs/jdftx.out | 16 +- tests/test_data/jdftx/sp_test/inputs/init.in | 49 +- tests/vasp/conftest.py | 5 +- 80 files changed, 237 insertions(+), 55408 deletions(-) delete mode 100644 src/atomate2/jdftx/io/CO.in delete mode 100644 src/atomate2/jdftx/io/README.MD delete mode 100644 src/atomate2/jdftx/io/__init__.py delete mode 100644 src/atomate2/jdftx/io/data.py delete mode 100644 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tests/jdftx/io/test_jdftxinfile_tags.py delete mode 100644 tests/jdftx/io/test_jdftxoutfile.py delete mode 100644 tests/jdftx/io/test_jdftxoutfileslice.py delete mode 100644 tests/jdftx/io/test_jeiters.py delete mode 100644 tests/jdftx/io/test_joutstructure.py delete mode 100644 tests/jdftx/io/test_joutstructures.py delete mode 100644 tests/jdftx/sets/set_load_testing.py diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index c927556412..b34b8b2af2 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -1,10 +1,12 @@ """File operations and default JDFTx file names""" + import logging # if TYPE_CHECKING: from pathlib import Path from pymatgen.core import Structure + from atomate2.jdftx.sets.base import JdftxInputGenerator logger = logging.getLogger(__name__) diff --git a/src/atomate2/jdftx/io/CO.in b/src/atomate2/jdftx/io/CO.in deleted file mode 100644 index 77f9f0bb5a..0000000000 --- a/src/atomate2/jdftx/io/CO.in +++ /dev/null @@ -1,48 +0,0 @@ -#Testing JDFTx input file for CO molecule. Intended to test input parsers - -lattice \ -18.897261 0.000000 0.000000 \ -0.000000 18.897261 0.000000 \ -0.000000 0.000000 18.897261 - -dump-name $VAR -initial-state $VAR -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20 100 -elec-n-bands 15 -kpoint-folding 1 1 1 -electronic-minimize nIterations 100 energyDiffThreshold 1e-07 -elec-smearing Fermi 0.001 -spintype z-spin -core-overlap-check none -converge-empty-states yes -latt-move-scale 0 0 0 -symmetries none -fluid LinearPCM -pcm-variant CANDLE -fluid-solvent H2O -fluid-cation Na+ 0.5 -fluid-anion F- 0.5 -vibrations useConstraints no rotationSym no -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS - -coords-type Cartesian -ion O -0.235981 -0.237621 2.242580 1 -ion C -0.011521 -0.011600 0.109935 1 - -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -coulomb-interaction Periodic -dump End Forces -dump End Ecomponents diff --git a/src/atomate2/jdftx/io/README.MD b/src/atomate2/jdftx/io/README.MD deleted file mode 100644 index 7bea41a941..0000000000 --- a/src/atomate2/jdftx/io/README.MD +++ /dev/null @@ -1,4 +0,0 @@ -# JDFTx io - -This folder should eventually be migrated to pymatgen.io.jdft. -It is being kept here for deployment speed. diff --git a/src/atomate2/jdftx/io/__init__.py b/src/atomate2/jdftx/io/__init__.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/atomate2/jdftx/io/data.py b/src/atomate2/jdftx/io/data.py deleted file mode 100644 index 2987c0d516..0000000000 --- a/src/atomate2/jdftx/io/data.py +++ /dev/null @@ -1,73 +0,0 @@ -atom_valence_electrons = { - "H": 1, - "He": 2, - "Li": 1, - "Be": 2, - "B": 3, - "C": 4, - "N": 5, - "O": 6, - "F": 7, - "Ne": 8, - "Na": 1, - "Mg": 2, - "Al": 3, - "Si": 4, - "P": 5, - "S": 6, - "Cl": 7, - "Ar": 8, - "K": 1, - "Ca": 2, - "Sc": 3, - "Ti": 4, - "V": 5, - "Cr": 6, - "Mn": 7, - "Fe": 8, - "Co": 9, - "Ni": 10, - "Cu": 11, - "Zn": 12, - "Ga": 3, - "Ge": 4, - "As": 5, - "Se": 6, - "Br": 7, - "Kr": 8, - "Rb": 1, - "Sr": 2, - "Y": 3, - "Zr": 4, - "Nb": 5, - "Mo": 6, - "Tc": 7, - "Ru": 8, - "Rh": 9, - "Pd": 10, - "Ag": 11, - "Cd": 12, - "In": 3, - "Sn": 4, - "Sb": 5, - "Te": 6, - "I": 7, - "Xe": 8, - "Cs": 1, - "Ba": 2, - "Hf": 4, - "Ta": 5, - "W": 6, - "Re": 7, - "Os": 8, - "Ir": 9, - "Pt": 10, - "Au": 11, - "Hg": 12, - "Tl": 3, - "Pb": 4, - "Bi": 5, - "La": 3, - "Ce": 4, - "Gd": 10, -} diff --git a/src/atomate2/jdftx/io/example-read-out.py b/src/atomate2/jdftx/io/example-read-out.py deleted file mode 100644 index 76a0a21fc7..0000000000 --- a/src/atomate2/jdftx/io/example-read-out.py +++ /dev/null @@ -1,23 +0,0 @@ -#!/usr/bin/env python3 - -from pathlib import Path - -from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile - -path = Path(__file__) -filename = path.parents[0] / Path("latticeminimize.out") -jout = JDFTXOutfile.from_file(filename) -# print(jout) -# print(jout.structure) -# print(jout.Ecomponents) -# print(jout.is_gc) - -dct = jout.to_dict() -dct = jout.electronic_output - -print(jout.trajectory_positions) -jout.trajectory_lattice -jout.trajectory_forces -jout.trajectory_ecomponents - -print(dct) diff --git a/src/atomate2/jdftx/io/example-read.py b/src/atomate2/jdftx/io/example-read.py deleted file mode 100644 index 26046b0aa2..0000000000 --- a/src/atomate2/jdftx/io/example-read.py +++ /dev/null @@ -1,113 +0,0 @@ -#!/usr/bin/env python3 - -import pathlib - -import numpy as np - -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile - - -# read file example -p = pathlib.Path(__file__) -filename = p.parents[0] / pathlib.Path("input-simple1.in") -jin1 = JDFTXInfile.from_file(filename) -print(jin1) -# jin1.write_file('test-write.in') -print("===============================================================") - - - -# strict dictionary initialization example -lattice = np.array( - [ - [22.6767599999999980, 0, 0], - [0, 22.6767599999999980, 0], - [0, 0, 22.6767599999999980], - ] -) -matrix_elements = ["R00", "R01", "R02", "R10", "R11", "R12", "R20", "R21", "R22"] -# flatten lattice matrix so matrix rows are concantenated -lattice_dict = dict(zip(matrix_elements, np.ndarray.flatten(lattice, order="C"))) - -atoms = ["O", "H", "H"] -coords = [ - [0.480785272057, 0.492689037759, 0.47474985113], - [0.544367024943, 0.540886680214, 0.475393875341], - [0.474847703, 0.466424282027, 0.549856273529], -] -temp = list(zip(atoms, coords)) -ion_dict = [ - { - "species-id": atoms[i], - "x0": coords[i][0], - "x1": coords[i][1], - "x2": coords[i][2], - "moveScale": 1, - } - for i in range(len(atoms)) -] -water_tagdict = { - "lattice": lattice_dict, - "ion": ion_dict, - "latt-move-scale": {"s0": 0, "s1": 0, "s2": 0}, - "kpoint-folding": {"n0": 1, "n1": 1, "n2": 1}, - "kpoint": [{"k0": 0, "k1": 0, "k2": 0, "weight": 1}], - "ion-species": "GBRV/$ID_ONCV_PBE.upf", - "elec-cutoff": {"Ecut": 20, "EcutRho": 100}, - "wavefunction": {"lcao": True}, - "electronic-minimize": {"nIterations": 100, "energyDiffThreshold": 1e-9}, - "spintype": "no-spin", - "elec-n-bands": 20, - "elec-ex-corr": "gga-PBE", - "dump-name": "jdft.$VAR", - #"dump": {"freq": "End", "var": "State"}, # TODO add support for dump lists - "initial-magnetic-moments": "C 0.1 0.2 O 0.6", -} -jin2 = JDFTXInfile.from_dict(water_tagdict) -print(jin2) -print("===============================================================") - - -# initialization from lists over 2 dictionaries with conversion between dict/list representations -lattice = np.array( - [ - [22.6767599999999980, 0, 0], - [0, 22.6767599999999980, 0], - [0, 0, 22.6767599999999980], - ] -) - -atoms = np.array([["O", "H", "H"]]).T -coords = [ - [0.480785272057, 0.492689037759, 0.47474985113], - [0.544367024943, 0.540886680214, 0.475393875341], - [0.474847703, 0.466424282027, 0.549856273529], -] -sd = np.array([[0, 1, 1]]).T -ion_list = np.concatenate((atoms, coords, sd), axis=1) -struc_dict = { - "lattice": lattice, - "ion": ion_list, -} -water_tagdict = { - "latt-move-scale": [0, 0, 0], - "kpoint-folding": [1, 1, 1], - "kpoint": [{"k0": 0, "k1": 0, "k2": 0, "weight": 1}], - "ion-species": "GBRV/$ID_ONCV_PBE.upf", - "elec-cutoff": [20, 100], - "wavefunction": {"lcao": True}, - "electronic-minimize": {"nIterations": 100, "energyDiffThreshold": 1e-9}, - "spintype": "no-spin", - "elec-n-bands": 20, - "elec-ex-corr": "gga-PBE", - "dump-name": "jdft.$VAR", - #"dump": {"freq": "End", "var": "State"}, -} -jin3A = JDFTXInfile.from_dict(water_tagdict) -jin3B = JDFTXInfile.from_dict(struc_dict) -jin3 = jin3A + jin3B -print(jin3) -print("-------------------------") -jin3_list = JDFTXInfile.get_list_representation(jin3) -jin3_dict = JDFTXInfile.get_dict_representation(jin3) -# just type jin3_list or jin3_dict in console to see how the dictionary changes diff --git a/src/atomate2/jdftx/io/generic_tags.py b/src/atomate2/jdftx/io/generic_tags.py deleted file mode 100644 index 7dcb1dc790..0000000000 --- a/src/atomate2/jdftx/io/generic_tags.py +++ /dev/null @@ -1,756 +0,0 @@ -import warnings -from abc import ABC, abstractmethod -from copy import deepcopy -from dataclasses import dataclass -from typing import Any, List - -import numpy as np - -__author__ = "Jacob Clary" - - -# def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: -# """Flattens list of lists into a single list, then stops""" -# if not isinstance(list_of_lists, list): -# raise ValueError(f"{tag}: You must provide a list to flatten_list()!") -# while any([isinstance(x, list) for x in list_of_lists]): -# list_of_lists = sum(list_of_lists, []) -# return list_of_lists - -def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: - # Ben: I don't know what "then stops" means but I think this is how this - # function should work. - """Flattens list of lists into a single list, then stops""" - if not isinstance(list_of_lists, list): - raise ValueError(f"{tag}: You must provide a list to flatten_list()!") - flist = [] - for v in list_of_lists: - if isinstance(v, list): - flist.extend(flatten_list(tag, v)) - else: - flist.append(v) - return flist - - -class ClassPrintFormatter: - """Generic means of printing class to command line in readable format""" - - def __str__(self) -> str: - return f"{self.__class__}\n" + "\n".join( - f"{item} = {self.__dict__[item]}" for item in sorted(self.__dict__) - ) - - -@dataclass(kw_only=True) -class AbstractTag(ClassPrintFormatter, ABC): - """Abstract base class for all tags.""" - - multiline_tag: bool = False # set to True if what to print tags across multiple lines, typically like electronic-minimize - can_repeat: bool = ( - False # set to True for tags that can appear on multiple lines, like ion - ) - write_tagname: bool = ( - True # set to False to not print the tagname, like for subtags of elec-cutoff - ) - write_value: bool = ( - True # set to False to not print any value, like for dump-interval - ) - optional: bool = True # set to False if tag (usually a subtag of a TagContainer) must be set for the JDFTXInfile to be valid - # the lattice, ion, and ion-species are the main tags that are not optional - defer_until_struc: bool = False - _is_tag_container: bool = False - allow_list_representation: bool = ( - False # if True, allow this tag to exist as a list or list of lists - ) - - @abstractmethod - def validate_value_type( - self, tag: str, value: Any, try_auto_type_fix: bool = False - ) -> bool: - """Validate the type of the value for this tag.""" - - def _validate_value_type( - self, type_check: type, tag: str, value: Any, try_auto_type_fix: bool = False - ) -> tuple: - if self.can_repeat: - self._validate_repeat(tag, value) - is_valid = all([isinstance(x, type_check) for x in value]) - else: - is_valid = isinstance(value, type_check) - - if not is_valid and try_auto_type_fix: - try: - if self.can_repeat: - value = [self.read(tag, str(x)) for x in value] - else: - value = self.read(tag, str(value)) - is_valid = self._validate_value_type(type_check, tag, value) - except Exception: - warnings.warn( - f"Could not fix the typing for {tag} {value}!", stacklevel=2 - ) - return tag, is_valid, value - - def _validate_repeat(self, tag: str, value: Any) -> None: - if not isinstance(value, list): - raise TypeError(f"The {tag} tag can repeat but is not a list: {value}") - - @abstractmethod - def read(self, tag: str, value_str: str) -> Any: - """Read and parse the value string for this tag.""" - - @abstractmethod - def write(self, tag: str, value: Any) -> str: - """Write the tag and its value as a string.""" - - def _write(self, tag: str, value: Any, multiline_override: bool = False) -> str: - tag_str = f"{tag} " if self.write_tagname else "" - if self.multiline_tag or multiline_override: - tag_str += "\\\n" - if self.write_value: - tag_str += f"{value} " - return tag_str - - def _get_token_len(self) -> int: - return int(self.write_tagname) + int(self.write_value) - - -""" -TODO: -fix dump-name and density-of-states tags - -check that all ions either have or lack velocities -add validation of which tags require/forbid presence of other tags according to JDFTx docs? - -choose how DeferredTags inherit from TagContainer?? same functionality once process the values "for real" - -#possible TODO: add defaults like JDFTx does - -MISC TODO: - note which tags I've enforced a mandatory formatting, - 1. dump-name allows only 1 format - 2. debug requires 1 entry per line - 3. dump requires 1 entry per line - -""" - - -@dataclass(kw_only=True) -class BoolTag(AbstractTag): - _TF_options = { - "read": {"yes": True, "no": False}, - "write": {True: "yes", False: "no"}, - } - - def validate_value_type( - self, tag: str, value: Any, try_auto_type_fix: bool = False - ) -> tuple: - return self._validate_value_type( - bool, tag, value, try_auto_type_fix=try_auto_type_fix - ) - - def read(self, tag: str, value: str) -> bool: - if len(value.split()) > 1: - raise ValueError(f"'{value}' for {tag} should not have a space in it!") - try: - if not self.write_value: - # accounts for exceptions where only the tagname is used, e.g. dump-only or dump-fermi-density (sometimes) tags - if not value: # then the string '' was passed in because no value was provided but the tag was present - value = "yes" - else: - raise ValueError( - f"The value '{value}' was provided to {tag}, it is not acting like a boolean" - ) - return self._TF_options["read"][value] - except: - raise ValueError(f"Could not set '{value}' as True/False for {tag}!") - - def write(self, tag: str, value: Any) -> str: - value = self._TF_options["write"][value] - return self._write(tag, value) - - def get_token_len(self) -> int: - return self._get_token_len() - - -@dataclass(kw_only=True) -class StrTag(AbstractTag): - options: list = None - - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: - return self._validate_value_type( - str, tag, value, try_auto_type_fix=try_auto_type_fix - ) - - def read(self, tag: str, value: str) -> str: - if len(value.split()) > 1: - raise ValueError(f"'{value}' for {tag} should not have a space in it!") - try: - value = str(value) - except: - raise ValueError(f"Could not set '{value}' to a str for {tag}!") - - if self.options is None or value in self.options: - return value - raise ValueError( - f"The '{value}' string must be one of {self.options} for {tag}" - ) - - def write(self, tag: str, value) -> str: - return self._write(tag, value) - - def get_token_len(self) -> int: - return self._get_token_len() - - -@dataclass(kw_only=True) -class IntTag(AbstractTag): - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: - return self._validate_value_type( - int, tag, value, try_auto_type_fix=try_auto_type_fix - ) - - def read(self, tag: str, value: str) -> int: - if len(value.split()) > 1: - raise ValueError(f"'{value}' for {tag} should not have a space in it!") - try: - return int(float(value)) - except: - raise ValueError(f"Could not set '{value}' to a int for {tag}!") - - def write(self, tag: str, value) -> str: - return self._write(tag, value) - - def get_token_len(self) -> int: - return self._get_token_len() - - -@dataclass(kw_only=True) -class FloatTag(AbstractTag): - prec: int = None - - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: - return self._validate_value_type( - float, tag, value, try_auto_type_fix=try_auto_type_fix - ) - - def read(self, tag: str, value: str) -> float: - if len(value.split()) > 1: - raise ValueError(f"'{value}' for {tag} should not have a space in it!") - try: - return float(value) # can accept np.nan - except: - raise ValueError(f"Could not set '{value}' to a float for {tag}!") - - def write(self, tag: str, value) -> str: - # pre-convert to string: self.prec+3 is minimum room for: - sign, 1 integer left of decimal, decimal, and precision - # larger numbers auto add places to left of decimal - if self.prec is not None: - value = f"{value:{self.prec+3}.{self.prec}f}" - return self._write(tag, value) - - def get_token_len(self) -> int: - return self._get_token_len() - -@dataclass(kw_only=True) -class InitMagMomTag(AbstractTag): - # temporary fix to allow use of initial-magnetic-moments tag - # requires the user to set magnetic moments as a string with no extra validation - # processes input files as simply a string variable with no extra type conversion - - # the formatting of this tag's value depends on the species labels in the ion tags - # these species labels are not necessarily element symbols - # there are also multiple types of formatting options of the spins - # most robustly, this should be a MultiFormatTag, with each option - # being a StructureDeferredTag, because this tag needs to know the - # results of reading in the structure before being able to robustly - # parse the value of this tag - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> tuple: - return self._validate_value_type( - str, tag, value, try_auto_type_fix=try_auto_type_fix - ) - - def read(self, tag: str, value: str) -> str: - try: - value = str(value) - except: - raise ValueError(f"Could not set '{value}' to a str for {tag}!") - return value - - def write(self, tag: str, value) -> str: - return self._write(tag, value) - - def get_token_len(self) -> int: - return self._get_token_len() - - -@dataclass(kw_only=True) -class TagContainer(AbstractTag): - _is_tag_container: bool = True # used to ensure only TagContainers are converted between list and dict representations - subtags: dict = None - linebreak_Nth_entry: int = ( - None # handles special formatting for matrix tags, e.g. lattice tag - ) - - def _validate_single_entry(self, value, try_auto_type_fix: bool = False): - if not isinstance(value, dict): - raise ValueError(f"This tag should be a dict: {value}") - - tags_checked = [] - types_checks = [] - updated_value = deepcopy(value) - for subtag, subtag_value in value.items(): - subtag_object = self.subtags[subtag] - tags, checks, subtag_value = subtag_object.validate_value_type( - subtag, subtag_value, try_auto_type_fix=try_auto_type_fix - ) - if try_auto_type_fix: - updated_value[subtag] = subtag_value - if isinstance(checks, list): - tags_checked.extend(tags) - types_checks.extend(checks) - else: - tags_checked.append(tags) - types_checks.append(checks) - return tags_checked, types_checks, updated_value - - def validate_value_type( - self, tag, value, try_auto_type_fix: bool = False - ) -> list[list[Any]]: - value = self.get_dict_representation(tag, value) - if self.can_repeat: - self._validate_repeat(tag, value) - results = [ - self._validate_single_entry(x, try_auto_type_fix=try_auto_type_fix) - for x in value - ] - return [list(x) for x in list(zip(*results))] - return self._validate_single_entry(value, try_auto_type_fix=try_auto_type_fix) - - def read(self, tag: str, value: str) -> dict: - value = value.split() - if tag == "ion": - special_constraints = [ - x in ["HyperPlane", "Linear", "None", "Planar"] for x in value - ] - if any(special_constraints): - value = value[: special_constraints.index(True)] - warnings.warn( - "Found special constraints reading an 'ion' tag, these were dropped; reading them has not been implemented!" - ) - - tempdict = {} # temporarily store read tags out of order they are processed - - for subtag, subtag_type in self.subtags.items(): - if subtag == "poleEl": - print("here") - # every subtag with write_tagname=True in a TagContainer has a fixed length and can be immediately read in this loop if it is present - if subtag in value: # this subtag is present in the value string - # Ben: At this point, the subtag is a string, and subtag_type is tag object with a can_repeat class variable. - # If I am following this right, even if the subtag can repeat, its value will only be - # fetched for the first time it appears, and the rest will be ignored. - # Testing fix below. - subtag_count = value.count(subtag) - if not subtag_type.can_repeat: - if subtag_count > 1: - raise ValueError( - f"Subtag {subtag} is not allowed to repeat but appears more than once in {tag}'s value {value}" - ) - idx_start = value.index(subtag) - token_len = subtag_type.get_token_len() - idx_end = idx_start + token_len - subtag_value = " ".join( - value[(idx_start + 1) : idx_end] - ) # add 1 so the subtag value string excludes the subtagname - tempdict[subtag] = subtag_type.read(subtag, subtag_value) - del value[idx_start:idx_end] - else: - tempdict[subtag] = [] - for i in range(subtag_count): - idx_start = value.index(subtag) - idx_end = idx_start + subtag_type.get_token_len() - subtag_value = " ".join( - value[(idx_start + 1) : idx_end] - ) # add 1 so the subtag value string excludes the subtagname - tempdict[subtag].append(subtag_type.read(subtag, subtag_value)) - del value[idx_start:idx_end] - # idx_start = value.index(subtag) - # idx_end = idx_start + subtag_type.get_token_len() - # subtag_value = " ".join( - # value[(idx_start + 1) : idx_end] - # ) # add 1 so the subtag value string excludes the subtagname - # tempdict[subtag] = subtag_type.read(subtag, subtag_value) - # del value[idx_start:idx_end] - - for subtag, subtag_type in self.subtags.items(): - # now try to populate remaining subtags that do not use a keyword in order of appearance - # since all subtags in JDFTx that are TagContainers use a keyword to start their field, we know that - # any subtags processed here are only populated with a single token - if len(value) == 0: - break - if ( - subtag in tempdict or subtag_type.write_tagname - ): # this tag has already been read or requires a tagname keyword to be present - continue - # note that this next line breaks if the JDFTx dump-name formatting is allowing - # dump-name would have nested repeating TagContainers, which each need 2 values - # you could check for which nonoptional args the TagContainers need and provide those but that's not general - # you really need to be passing the entire value string for parsing, but that changes the return args - tempdict[subtag] = subtag_type.read(subtag, value[0]) - del value[0] - - # reorder all tags to match order of __MASTER_TAG_LIST__ and do coarse-grained validation of read - subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} - for subtag, subtag_type in self.subtags.items(): - if not subtag_type.optional and subtag not in subdict: - raise ValueError( - f"The {subtag} tag is not optional but was not populated during the read!" - ) - if len(value) > 0: - raise ValueError( - f"Something is wrong in the JDFTXInfile formatting, some values were not processed: {value}" - ) - return subdict - - def write(self, tag: str, value): - if not isinstance(value, dict): - raise ValueError( - f"value = {value}\nThe value to the {tag} write method must be a dict since it is a TagContainer!" - ) - - final_value = "" - indent = " " - count = 0 - for subtag, subvalue in value.items(): - count += 1 - - if self.subtags[subtag].can_repeat and isinstance(subvalue, list): - # if a subtag.can_repeat, it is assumed that subvalue is a list - # the 2nd condition ensures this - # if it is not a list, then the tag will still be printed by the else - # this could be relevant if someone manually sets the tag the can repeat's value to a non-list - print_str = [ - self.subtags[subtag].write(subtag, entry) for entry in subvalue - ] - print_str = " ".join(print_str) - else: - print_str = self.subtags[subtag].write(subtag, subvalue) - - if self.multiline_tag: - final_value += f"{indent}{print_str}\\\n" - elif self.linebreak_Nth_entry is not None: - # handles special formatting with extra linebreak, e.g. for lattice tag - i_column = count % self.linebreak_Nth_entry - if i_column == 1: - final_value += f"{indent}{print_str}" - elif i_column == 0: - final_value += f"{print_str}\\\n" - else: - final_value += f"{print_str}" - else: - final_value += f"{print_str}" - if ( - self.multiline_tag or self.linebreak_Nth_entry is not None - ): # handles special formatting for lattice tag - final_value = final_value[:-2] # exclude final \\n from final print call - - return self._write(tag, final_value, self.linebreak_Nth_entry is not None) - - def get_token_len(self) -> int: - min_token_len = int(self.write_tagname) # length of value subtags added next - for subtag, subtag_type in self.subtags.items(): - subtag_token_len = ( - subtag_type.get_token_len() - ) # recursive for nested TagContainers - if ( - not subtag_type.optional - ): # TagContainers could be longer with optional subtags included - min_token_len += subtag_token_len - return min_token_len - - def check_representation(self, tag, value): - if not self.allow_list_representation: - return "dict" - value_list = self.get_list_representation(tag, value) - value_dict = self.get_dict_representation(tag, value) - if value == value_list: - return "list" - if value == value_dict: - return "dict" - raise ValueError( - "Could not determine TagContainer representation, something is wrong" - ) - - def _make_list(self, value): - value_list = [] - for subtag, subtag_value in value.items(): - subtag_type = self.subtags[subtag] - if subtag_type.allow_list_representation: - # this block deals with making list representations of any nested TagContainers - if not isinstance(value[subtag], dict): - raise ValueError( - f"The subtag {subtag} is not a dict: '{value[subtag]}', so could not be converted" - ) - subtag_value = subtag_type.get_list_representation( - subtag, value[subtag] - ) # recursive list generation - - if subtag_type.write_tagname: # needed to write 'v' subtag in 'ion' tag - value_list.append(subtag) - value_list.extend(subtag_value) - elif not subtag_type.allow_list_representation and isinstance( - value[subtag], dict - ): - # this triggers if someone sets this tag using mixed dict/list representations - warnings.warn(f"The {subtag} subtag does not allow list representation with a value {value[subtag]}.\n \ - I added the dict to the list. Is this correct? You will not be able to convert back!") - value_list.append(value[subtag]) - else: - # the subtag is simply of form {'subtag': subtag_value} and now adds concrete values to the list - value_list.append(value[subtag]) - - # return list of lists for tags in matrix format, e.g. lattice tag - if (Ncol := self.linebreak_Nth_entry) is not None: - Nrow = int(len(value_list) / Ncol) - value_list = [ - [value_list[row * Ncol + col] for col in range(Ncol)] - for row in range(Nrow) - ] - return value_list - - def get_list_representation(self, tag: str, value: dict) -> list: - # convert dict representation into list representation by writing (nested) dicts into list or list of lists - # there are 4 types of TagContainers in the list representation: - # can_repeat: list of bool/str/int/float (ion-species) - # can_repeat: list of lists (ion) - # cannot repeat: list of bool/str/int/float (elec-cutoff) - # cannot repeat: list of lists (lattice) - if self.can_repeat: - if all([isinstance(entry, list) for entry in value]): - return value # no conversion needed - if any([not isinstance(entry, dict) for entry in value]): - raise ValueError(f"The {tag} tag set to {value} must be a list of dict") - tag_as_list = [self._make_list(entry) for entry in value] - else: - tag_as_list = self._make_list(value) - return tag_as_list - - @staticmethod - def _check_for_mixed_nesting(tag, value): - if any([isinstance(x, (dict, list)) for x in value]): - raise ValueError( - f"{tag} with {value} cannot have nested lists/dicts mixed with bool/str/int/floats!" - ) - - def _make_dict(self, tag, value): - # Ben: Is this supposed to create a dictionary? This creates a string without any dictionary indications - value = flatten_list(tag, value) - self._check_for_mixed_nesting(tag, value) - return " ".join([str(x) for x in value]) - - def get_dict_representation(self, tag: str, value: list) -> dict: - # convert list or list of lists representation into string the TagContainer can process back into (nested) dict - if self.can_repeat: # repeated tags must be in same format - if len(set([len(x) for x in value])) > 1: - raise ValueError( - f"The values for {tag} {value} provided in a list of lists have different lengths" - ) - value = value.tolist() if isinstance(value, np.ndarray) else value - - # there are 4 types of TagContainers in the list representation: - # can_repeat: list of bool/str/int/float (ion-species) - # can_repeat: list of lists (ion) - # cannot repeat: list of bool/str/int/float (elec-cutoff) - # cannot repeat: list of lists (lattice) - - # the .read() method automatically handles regenerating any nesting - # because is just like reading a file - if self.can_repeat: - if all([isinstance(entry, dict) for entry in value]): - return value # no conversion needed - string_value = [self._make_dict(tag, entry) for entry in value] - return [self.read(tag, entry) for entry in string_value] - - else: - if isinstance(value, dict): - return value # no conversion needed - string_value = self._make_dict(tag, value) - return self.read(tag, string_value) - - - - - - -@dataclass(kw_only=True) -class StructureDeferredTagContainer(TagContainer): - """ - This tag class accommodates tags that can have complicated values that depend on - the number and species of atoms present. The species labels do not necessarily have - to be elements, but just match the species given in the ion/ion-species tag(s). We - will use the set of labels provided by the ion tag(s) because that is a well-defined - token, while it may not be explicitly defined in ion-species. - - Relevant tags: add-U, initial-magnetic-moments, initial-oxidation-states, set-atomic-radius, setVDW - """ - - defer_until_struc: bool = True - - def read(self, tag: str, value: str, structure=None): - raise NotImplementedError - - """This method is similar to StrTag.read(), but with less validation because usually will - get a string like 'Fe 2.0 2.5 Ni 1.0 1.1' as the value to process later - - If this method is called separately from the JDFTXInfile processing methods, a Pymatgen - structure may be provided directly - """ - try: - value = str(value) - except: - raise ValueError(f"Could not set '{value}' to a str for {tag}!") - - if structure is not None: - value = self.read_with_structure(tag, value, structure) - return value - - def read_with_structure(self, tag: str, value: str, structure): - raise NotImplementedError - - """Fully process the value string using data from the Pymatgen structure""" - return self._TC_read(tag, value, structure) - - -@dataclass(kw_only=True) -class MultiformatTag(AbstractTag): - """ - This tag class should be used for tags that could have different types of - input values given to them or tags where different subtag options directly - impact how many expected arguments are provided e.g. the coulomb-truncation - or van-der-waals tags. - - This class should not be used for tags with simply some combination of - mandatory and optional args because the TagContainer class can handle those - cases by itself. - """ - - format_options: list = None - - def validate_value_type(self, tag, value, try_auto_type_fix: bool = False) -> bool: - format_index, value = self._determine_format_option( - tag, value, try_auto_type_fix=try_auto_type_fix - ) - is_valid = format_index is not None - return tag, is_valid, value - - def read(self, tag: str, value: str): - problem_log = [] - for i, trial_format in enumerate(self.format_options): - try: - return trial_format.read(tag, value) - except Exception as e: - problem_log.append(e) - errormsg = f"No valid read format for '{tag} {value}' tag\nAdd option \ - to format_options or double-check the value string and retry!\n\n" - errormsg += "Here is the log of errors for each known \ - formatting option:\n" - errormsg += "\n".join( - [f"Format {x}: {problem_log[x]}" for x in range(len(problem_log))] - ) - raise ValueError(errormsg) - - def _determine_format_option(self, tag, value, - try_auto_type_fix: bool = False): - for i, format_option in enumerate(self.format_options): - try: - # print(i, tag, value, format_option) - _, is_tag_valid, value = format_option.validate_value_type( - tag, value, try_auto_type_fix=try_auto_type_fix - ) - if isinstance(is_tag_valid, list): - is_tag_valid = flatten_list(tag, is_tag_valid) - if not all(is_tag_valid): - raise ValueError( - f"{tag} option {i} is not it: validation failed" - ) - elif not is_tag_valid: - raise ValueError(f"{tag} option {i} is not it: validation \ - failed") - - # print('PASSED!', tag, value, 'option', i) - return i, value - except: - pass - # print(f'{tag} option {i} is not it') - raise ValueError( - f"The format for {tag} for:\n{value}\ncould not be determined from the available options! Check your inputs and/or MASTER_TAG_LIST!" - ) - - def write(self, tag: str, value) -> str: - format_index, _ = self._determine_format_option(tag, value) - # print(f'using index of {format_index}') - - # Ben: Changing _write to write, using _write seem to shoot you straight - # to the floor level definition, and completely messes up all the calls - # to subtags for how they're supposed to be printed and just prints - # a dictionary instead. - # Ben: Update: this fixes it. - return self.format_options[format_index].write(tag, value) - # return self.format_options[format_index]._write(tag, value) - - - -@dataclass -class BoolTagContainer(TagContainer): - def read(self, tag: str, value: str) -> dict: - value = value.split() - tempdict = {} - for subtag, subtag_type in self.subtags.items(): - if subtag in value: - idx_start = value.index(subtag) - idx_end = idx_start + subtag_type.get_token_len() - subtag_value = " ".join(value[(idx_start + 1) : idx_end]) - tempdict[subtag] = subtag_type.read(subtag, subtag_value) - del value[idx_start:idx_end] - subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} - for subtag, subtag_type in self.subtags.items(): - if not subtag_type.optional and subtag not in subdict: - raise ValueError( - f"The {subtag} tag is not optional but was not populated \ - during the read!" - ) - if len(value) > 0: - raise ValueError( - f"Something is wrong in the JDFTXInfile formatting, some \ - values were not processed: {value}" - ) - return subdict - - -@dataclass -class DumpTagContainer(TagContainer): - def read(self, tag: str, value: str) -> dict: - value = value.split() - tempdict = {} - # Each subtag is a freq, which will be a BoolTagContainer - for subtag, subtag_type in self.subtags.items(): - if subtag in value: - idx_start = value.index(subtag) - subtag_value = " ".join(value[(idx_start + 1) :]) - tempdict[subtag] = subtag_type.read(subtag, subtag_value) - del value[idx_start:] - # reorder all tags to match order of __MASTER_TAG_LIST__ and do - # coarse-grained validation of read - subdict = {x: tempdict[x] for x in self.subtags if x in tempdict} - for subtag, subtag_type in self.subtags.items(): - if not subtag_type.optional and subtag not in subdict: - raise ValueError( - f"The {subtag} tag is not optional but was not populated \ - during the read!" - ) - if len(value) > 0: - raise ValueError( - f"Something is wrong in the JDFTXInfile formatting, some \ - values were not processed: {value}" - ) - return subdict diff --git a/src/atomate2/jdftx/io/generic_tags_new.py b/src/atomate2/jdftx/io/generic_tags_new.py deleted file mode 100644 index ed1e1773bb..0000000000 --- a/src/atomate2/jdftx/io/generic_tags_new.py +++ /dev/null @@ -1,97 +0,0 @@ -""" -Module for generic tags used in JDFTx input file generation. - -This module contains classes and functions for handling various types of tags -and their representations in JDFTx input files. -""" - -from abc import ABC, abstractmethod -from dataclasses import dataclass -from typing import Any, List - -__author__ = "Jacob Clary" - - -def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]: - """Flatten a list of lists into a single list.""" - if not isinstance(list_of_lists, list): - raise TypeError(f"{tag}: You must provide a list to flatten_list()!") - while any(isinstance(x, list) for x in list_of_lists): - list_of_lists = [item for sublist in list_of_lists for item in sublist] - return list_of_lists - - -class ClassPrintFormatter: - """Mixin class for formatting class string representation.""" - - def __str__(self) -> str: - """Format class for readable command line output.""" - return f"{self.__class__}\n" + "\n".join( - f"{item} = {self.__dict__[item]}" for item in sorted(self.__dict__) - ) - - -@dataclass(kw_only=True) -class AbstractTag(ClassPrintFormatter, ABC): - """Abstract base class for all tags.""" - - multiline_tag: bool = False - can_repeat: bool = False - write_tagname: bool = True - write_value: bool = True - optional: bool = True - defer_until_struc: bool = False - _is_tag_container: bool = False - allow_list_representation: bool = False - - @abstractmethod - def validate_value_type( - self, tag: str, value: Any, try_auto_type_fix: bool = False - ) -> bool: - """Validate the type of the value for this tag.""" - - def _validate_value_type( - self, type_check: type, tag: str, value: Any, try_auto_type_fix: bool = False - ) -> tuple: - if self.can_repeat: - self._validate_repeat(tag, value) - is_valid = all(isinstance(x, type_check) for x in value) - else: - is_valid = isinstance(value, type_check) - - if not is_valid and try_auto_type_fix: - try: - if self.can_repeat: - value = [self.read(tag, str(x)) for x in value] - else: - value = self.read(tag, str(value)) - is_valid = self._validate_value_type(type_check, tag, value) - except Exception: - print(f"Warning: Could not fix the typing for {tag} {value}!") - return tag, is_valid, value - - def _validate_repeat(self, tag: str, value: Any) -> None: - if not isinstance(value, list): - raise TypeError(f"The {tag} tag can repeat but is not a list: {value}") - - @abstractmethod - def read(self, tag: str, value_str: str) -> Any: - """Read and parse the value string for this tag.""" - - @abstractmethod - def write(self, tag: str, value: Any) -> str: - """Write the tag and its value as a string.""" - - def _write(self, tag: str, value: Any, multiline_override: bool = False) -> str: - tag_str = f"{tag} " if self.write_tagname else "" - if self.multiline_tag or multiline_override: - tag_str += "\\\n" - if self.write_value: - tag_str += f"{value} " - return tag_str - - def _get_token_len(self) -> int: - return int(self.write_tagname) + int(self.write_value) - - -# ... [rest of the code remains the same] ... diff --git a/src/atomate2/jdftx/io/input-simple1.in b/src/atomate2/jdftx/io/input-simple1.in deleted file mode 100644 index b61c7169cd..0000000000 --- a/src/atomate2/jdftx/io/input-simple1.in +++ /dev/null @@ -1,29 +0,0 @@ - -elec-cutoff 30 100 -#fix-electron-density jdft.$VAR -include input-simple2.in -#van-der-waals D3 - -#lcao-params 10 -spintype no-spin - -elec-n-bands 34 -converge-empty-states yes - -#elec-ex-corr gga-PBE -initial-magnetic-moments C 0.5 0.2 0.3 O 0.1 myAtomLabel 0.4 - -dump-only -dump End State -#dump End eigenvals - -lattice \ - 10 0.5 0 \ - 0 11 0 \ - 0 1 12 - -ion C 0.5 0.5 0.6 v 0.1 0.2 0.3 0 -ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 -ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 -ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 -ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 diff --git a/src/atomate2/jdftx/io/input-simple2.in b/src/atomate2/jdftx/io/input-simple2.in deleted file mode 100644 index 04bf8fc457..0000000000 --- a/src/atomate2/jdftx/io/input-simple2.in +++ /dev/null @@ -1,13 +0,0 @@ - -electronic-scf nIterations 100 verbose yes - -symmetry-matrix \ -1 0 0 \ -0 1 0 \ -0 0 1 \ -0 0 0 -symmetry-matrix \ -1 0 0 \ -0 -1 0 \ -0 1 -1 \ -0.5 0.5 0.5 diff --git a/src/atomate2/jdftx/io/inputs.py b/src/atomate2/jdftx/io/inputs.py deleted file mode 100644 index 37d9762d14..0000000000 --- a/src/atomate2/jdftx/io/inputs.py +++ /dev/null @@ -1,1179 +0,0 @@ -"""Classes for reading/manipulating/writing QChem input files.""" - -from __future__ import annotations - -import logging -import re -from typing import TYPE_CHECKING - -from monty.io import zopen -from pymatgen.core import Molecule, Structure -from pymatgen.io.core import InputFile - -# TODO functions are currently not implemented in utils. Remove these? -# from .utils import lower_and_check_unique, read_pattern, read_table_pattern - -if TYPE_CHECKING: - from pathlib import Path - from typing import Any, Literal - - from typing_extensions import Self - -__author__ = "Brandon Wood, Samuel Blau, Shyam Dwaraknath, Julian Self, Evan Spotte-Smith, Ryan Kingsbury" -__copyright__ = "Copyright 2018-2022, The Materials Project" -__version__ = "0.1" -__maintainer__ = "Samuel Blau" -__email__ = "samblau1@gmail.com" -__credits__ = "Xiaohui Qu" - -logger = logging.getLogger(__name__) - - -class JdftxInput(InputFile): - """ - An object representing a JDFTx input file. JdftInput attributes represent different sections of a JDFTx input file. - To add a new section one needs to modify __init__, __str__, from_string and add static methods - to read and write the new section i.e. section_template and read_section. By design, there is very little (or no) - checking that input parameters conform to the appropriate JDFTx format, this responsible lands on the user or a - separate error handling software. - """ - - def __init__( - self, - structure: Structure | list[Structure] | Literal["read"], - ): - self.structure = structure - - # Make sure rem is valid: - # - Has a basis - # - Has a method or DFT exchange functional - # - Has a valid job_type or jobtype - - # Still to do: - # - Check that the method or functional is valid - # - Check that basis is valid - # - Check that basis is defined for all species in the molecule - # - Validity checks specific to job type? - # - Check OPT and PCM sections? - - def __str__(self) -> str: - combined_list: list = [] - # molecule section - combined_list.extend( - (self.molecule_template(self.molecule), "", self.rem_template(self.rem), "") - ) - # opt section - if self.opt: - combined_list.extend((self.opt_template(self.opt), "")) - # pcm section - if self.pcm: - combined_list.extend((self.pcm_template(self.pcm), "")) - # solvent section - if self.solvent: - combined_list.extend((self.solvent_template(self.solvent), "")) - if self.smx: - combined_list.extend((self.smx_template(self.smx), "")) - # section for pes_scan - if self.scan: - combined_list.extend((self.scan_template(self.scan), "")) - # section for van_der_waals radii - if self.van_der_waals: - combined_list.extend( - (self.van_der_waals_template(self.van_der_waals, self.vdw_mode), "") - ) - # plots section - if self.plots: - combined_list.extend((self.plots_template(self.plots), "")) - # nbo section - if self.nbo is not None: - combined_list.extend((self.nbo_template(self.nbo), "")) - # geom_opt section - if self.geom_opt is not None: - combined_list.extend((self.geom_opt_template(self.geom_opt), "")) - # cdft section - if self.cdft is not None: - combined_list.extend((self.cdft_template(self.cdft), "")) - # almo section - if self.almo_coupling is not None: - combined_list.extend((self.almo_template(self.almo_coupling), "")) - # svp section - if self.svp: - combined_list.extend((self.svp_template(self.svp), "")) - # pcm_nonels section - if self.pcm_nonels: - combined_list.append(self.pcm_nonels_template(self.pcm_nonels)) - return "\n".join(combined_list) - - def get_str(self) -> str: - """Return a string representation of an entire input file.""" - return str(self) - - @staticmethod - def multi_job_string(job_list: list[QCInput]) -> str: - """ - Args: - job_list (): List of jobs. - - Returns - ------- - str: String representation of a multi-job input file. - """ - multi_job_string = "" - for i, job_i in enumerate(job_list, start=1): - if i < len(job_list): - multi_job_string += str(job_i) + "\n@@@\n\n" - else: - multi_job_string += str(job_i) - return multi_job_string - - @classmethod - def from_str(cls, string: str) -> Self: # type: ignore[override] - """ - Read QcInput from string. - - Args: - string (str): String input. - - Returns - ------- - QcInput - """ - sections = cls.find_sections(string) - molecule = cls.read_molecule(string) - rem = cls.read_rem(string) - # only molecule and rem are necessary everything else is checked - opt = pcm = solvent = smx = scan = vdw = None - vdw_mode = "atomic" - plots = nbo = geom_opt = cdft = almo_coupling = svp = pcm_nonels = None - if "opt" in sections: - opt = cls.read_opt(string) - if "pcm" in sections: - pcm = cls.read_pcm(string) - if "solvent" in sections: - solvent = cls.read_solvent(string) - if "smx" in sections: - smx = cls.read_smx(string) - if "scan" in sections: - scan = cls.read_scan(string) - if "van_der_waals" in sections: - vdw_mode, vdw = cls.read_vdw(string) - if "plots" in sections: - plots = cls.read_plots(string) - if "nbo" in sections: - nbo = cls.read_nbo(string) - if "geom_opt" in sections: - geom_opt = cls.read_geom_opt(string) - if "cdft" in sections: - cdft = cls.read_cdft(string) - if "almo_coupling" in sections: - almo_coupling = cls.read_almo(string) - if "svp" in sections: - svp = cls.read_svp(string) - if "pcm_nonels" in sections: - pcm_nonels = cls.read_pcm_nonels(string) - return cls( - molecule, - rem, - opt=opt, - solvent=solvent, - pcm=pcm, - smx=smx, - scan=scan, - van_der_waals=vdw, - vdw_mode=vdw_mode, - plots=plots, - nbo=nbo, - geom_opt=geom_opt, - cdft=cdft, - almo_coupling=almo_coupling, - svp=svp, - pcm_nonels=pcm_nonels, - ) - - @staticmethod - def write_multi_job_file(job_list: list[QCInput], filename: str): - """Write a multijob file. - - Args: - job_list (): List of jobs. - filename (): Filename - """ - with zopen(filename, mode="wt") as file: - file.write(QCInput.multi_job_string(job_list)) - - @classmethod - def from_file(cls, filename: str | Path) -> Self: # type: ignore[override] - """ - Create QcInput from file. - - Args: - filename (str): Filename - - Returns - ------- - QcInput - """ - with zopen(filename, mode="rt") as file: - return cls.from_str(file.read()) - - @classmethod - def from_multi_jobs_file(cls, filename: str) -> list[Self]: - """ - Create list of QcInput from a file. - - Args: - filename (str): Filename - - Returns - ------- - List of QCInput objects - """ - with zopen(filename, mode="rt") as file: - # the delimiter between QChem jobs is @@@ - multi_job_strings = file.read().split("@@@") - # list of individual QChem jobs - return [cls.from_str(i) for i in multi_job_strings] - - @staticmethod - def molecule_template(molecule: Molecule | list[Molecule] | Literal["read"]) -> str: - """ - Args: - molecule (Molecule, list of Molecules, or "read"). - - Returns - ------- - str: Molecule template. - """ - # TODO: add ghost atoms - mol_list = [] - mol_list.append("$molecule") - - # Edge case; can't express molecule as fragments with only one fragment - if isinstance(molecule, list) and len(molecule) == 1: - molecule = molecule[0] - - if isinstance(molecule, str): - if molecule == "read": - mol_list.append(" read") - else: - raise ValueError( - 'The only acceptable text value for molecule is "read"' - ) - elif isinstance(molecule, Molecule): - mol_list.append(f" {int(molecule.charge)} {molecule.spin_multiplicity}") - for site in molecule: - mol_list.append( - f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}" - ) - else: - overall_charge = sum(x.charge for x in molecule) - unpaired_electrons = sum(x.spin_multiplicity - 1 for x in molecule) - overall_spin = unpaired_electrons + 1 - - mol_list.append(f" {int(overall_charge)} {int(overall_spin)}") - - for fragment in molecule: - mol_list.extend( - ("--", f" {int(fragment.charge)} {fragment.spin_multiplicity}") - ) - for site in fragment: - mol_list.append( - f" {site.species_string} {site.x: .10f} {site.y: .10f} {site.z: .10f}" - ) - - mol_list.append("$end") - return "\n".join(mol_list) - - @staticmethod - def rem_template(rem: dict) -> str: - """ - Args: - rem (): - - Returns - ------- - str: REM template. - """ - rem_list = [] - rem_list.append("$rem") - for key, value in rem.items(): - rem_list.append(f" {key} = {value}") - rem_list.append("$end") - return "\n".join(rem_list) - - @staticmethod - def opt_template(opt: dict[str, list]) -> str: - """ - Optimization template. - - Args: - opt (): - - Returns - ------- - str: Optimization template. - """ - opt_list = [] - opt_list.append("$opt") - # loops over all opt sections - for key, value in opt.items(): - opt_list.append(f"{key}") - # loops over all values within the section - for i in value: - opt_list.append(f" {i}") - opt_list.extend((f"END{key}", "")) - # this deletes the empty space after the last section - del opt_list[-1] - opt_list.append("$end") - return "\n".join(opt_list) - - @staticmethod - def pcm_template(pcm: dict) -> str: - """ - PCM run template. - - Args: - pcm (): - - Returns - ------- - str: PCM template. - """ - pcm_list = [] - pcm_list.append("$pcm") - for key, value in pcm.items(): - pcm_list.append(f" {key} {value}") - pcm_list.append("$end") - return "\n".join(pcm_list) - - @staticmethod - def solvent_template(solvent: dict) -> str: - """Solvent template. - - Args: - solvent (): - - Returns - ------- - str: Solvent section. - """ - solvent_list = [] - solvent_list.append("$solvent") - for key, value in solvent.items(): - solvent_list.append(f" {key} {value}") - solvent_list.append("$end") - return "\n".join(solvent_list) - - @staticmethod - def smx_template(smx: dict) -> str: - """ - Args: - smx (): - - Returns - ------- - str: Solvation model with short-range corrections. - """ - smx_list = [] - smx_list.append("$smx") - for key, value in smx.items(): - if value == "tetrahydrofuran": - smx_list.append(f" {key} thf") - # Q-Chem bug, see https://talk.q-chem.com/t/smd-unrecognized-solvent/204 - elif value == "dimethyl sulfoxide": - smx_list.append(f" {key} dmso") - else: - smx_list.append(f" {key} {value}") - smx_list.append("$end") - return "\n".join(smx_list) - - @staticmethod - def scan_template(scan: dict[str, list]) -> str: - """Get string representing Q-Chem input format for scan section. - - Args: - scan (dict): Dictionary with scan section information. - Ex: {"stre": ["3 6 1.5 1.9 0.1"], "tors": ["1 2 3 4 -180 180 15"]}. - """ - scan_list = [] - scan_list.append("$scan") - total_vars = sum(len(v) for v in scan.values()) - if total_vars > 2: - raise ValueError( - "Q-Chem only supports PES_SCAN with two or less variables." - ) - for var_type, variables in scan.items(): - if variables not in [None, []]: - for var in variables: - scan_list.append(f" {var_type} {var}") - scan_list.append("$end") - return "\n".join(scan_list) - - @staticmethod - def van_der_waals_template(radii: dict[str, float], mode: str = "atomic") -> str: - """ - Args: - radii (dict): Dictionary with custom van der Waals radii, in - Angstroms, keyed by either atomic number or sequential - atom number (see 'mode' kwarg). - Ex: {1: 1.20, 12: 1.70} - mode: 'atomic' or 'sequential'. In 'atomic' mode (default), dict keys - represent the atomic number associated with each radius (e.g., '12' = carbon). - In 'sequential' mode, dict keys represent the sequential position of - a single specific atom in the input structure. - **NOTE: keys must be given as strings even though they are numbers!**. - - Returns - ------- - str: representing Q-Chem input format for van_der_waals section - """ - vdw_list = [] - vdw_list.append("$van_der_waals") - if mode == "atomic": - vdw_list.append("1") - elif mode == "sequential": - vdw_list.append("2") - else: - raise ValueError(f"Invalid {mode=}, must be 'atomic' or 'sequential'") - - for num, radius in radii.items(): - vdw_list.append(f" {num} {radius}") - vdw_list.append("$end") - return "\n".join(vdw_list) - - @staticmethod - def plots_template(plots: dict) -> str: - """ - Args: - plots (): - - Returns - ------- - str: Plots section. - """ - out = ["$plots"] - for key, value in plots.items(): - out.append(f" {key} {value}") - out += ["$end"] - return "\n".join(out) - - @staticmethod - def nbo_template(nbo: dict) -> str: - """ - Args: - nbo (): - - Returns - ------- - str: NBO section. - """ - nbo_list = [] - nbo_list.append("$nbo") - for key, value in nbo.items(): - nbo_list.append(f" {key} = {value}") - nbo_list.append("$end") - return "\n".join(nbo_list) - - @staticmethod - def svp_template(svp: dict) -> str: - """ - Template for the $svp section. - - Args: - svp: dict of SVP parameters, e.g. - {"rhoiso": "0.001", "nptleb": "1202", "itrngr": "2", "irotgr": "2"} - - Returns - ------- - str: the $svp section. Note that all parameters will be concatenated onto - a single line formatted as a FORTRAN namelist. This is necessary - because the isodensity SS(V)PE model in Q-Chem calls a secondary code. - """ - svp_list = [] - svp_list.append("$svp") - param_list = [f"{_key}={value}" for _key, value in svp.items()] - svp_list.extend((", ".join(param_list), "$end")) - return "\n".join(svp_list) - - @staticmethod - def geom_opt_template(geom_opt: dict) -> str: - """ - Args: - geom_opt (): - - Returns - ------- - str: Geometry optimization section. - """ - geom_opt_list = [] - geom_opt_list.append("$geom_opt") - for key, value in geom_opt.items(): - geom_opt_list.append(f" {key} = {value}") - geom_opt_list.append("$end") - return "\n".join(geom_opt_list) - - @staticmethod - def cdft_template(cdft: list[list[dict]]) -> str: - """ - Args: - cdft: list of lists of dicts. - - Returns - ------- - str: CDFT section. - """ - cdft_list = [] - cdft_list.append("$cdft") - for ii, state in enumerate(cdft, start=1): - for constraint in state: - types = constraint["types"] - cdft_list.append(f" {constraint['value']}") - - type_strings = [] - for typ in types: - if typ is None or typ.lower() in ["c", "charge"]: - type_strings.append("") - elif typ.lower() in ["s", "spin"]: - type_strings.append("s") - else: - raise ValueError("Invalid CDFT constraint type!") - - for coef, first, last, type_string in zip( - constraint["coefficients"], - constraint["first_atoms"], - constraint["last_atoms"], - type_strings, - ): - if type_string != "": - cdft_list.append(f" {coef} {first} {last} {type_string}") - else: - cdft_list.append(f" {coef} {first} {last}") - if len(cdft) != 1 and ii < len(state): - cdft_list.append("--------------") - - # Ensure that you don't have a line indicating a state that doesn't exist - if cdft_list[-1] == "--------------": - del cdft_list[-1] - - cdft_list.append("$end") - return "\n".join(cdft_list) - - @staticmethod - def almo_template(almo_coupling: list[list[tuple[int, int]]]) -> str: - """ - Args: - almo: list of lists of int 2-tuples. - - Returns - ------- - str: ALMO coupling section. - """ - almo_list = [] - almo_list.append("$almo_coupling") - - # ALMO coupling calculations always involve 2 states - if len(almo_coupling) != 2: - raise ValueError("ALMO coupling calculations require exactly two states!") - - state_1 = almo_coupling[0] - state_2 = almo_coupling[1] - - for frag in state_1: - # Casting to int probably unnecessary, given type hint - # Doesn't hurt, though - almo_list.append(f" {int(frag[0])} {int(frag[1])}") - almo_list.append(" --") - for frag in state_2: - almo_list.append(f" {int(frag[0])} {int(frag[1])}") - - almo_list.append("$end") - return "\n".join(almo_list) - - @staticmethod - def pcm_nonels_template(pcm_nonels: dict) -> str: - """ - Template for the $pcm_nonels section. - - Arg - pcm_nonels: dict of CMIRS parameters, e.g. - { - "a": "-0.006736", - "b": "0.032698", - "c": "-1249.6", - "d": "-21.405", - "gamma": "3.7", - "solvrho": "0.05", - "delta": 7, - "gaulag_n": 40, - } - - Returns - ------- - str: the $pcm_nonels section. Note that all parameters will be concatenated onto - a single line formatted as a FORTRAN namelist. This is necessary - because the non-electrostatic part of the CMIRS solvation model in Q-Chem - calls a secondary code. - """ - pcm_non_electros = [] - pcm_non_electros.append("$pcm_nonels") - for key, value in pcm_nonels.items(): - # if the value is None, don't write it to output - if value is not None: - pcm_non_electros.append(f" {key} {value}") - pcm_non_electros.append("$end") - return "\n".join(pcm_non_electros) - - @staticmethod - def find_sections(string: str) -> list: - """Find sections in the string. - - Args: - string (str): String - - Returns - ------- - List of sections. - """ - patterns = {"sections": r"^\s*?\$([a-z_]+)", "multiple_jobs": r"(@@@)"} - matches = read_pattern(string, patterns) - # list of the sections present - sections = [val[0] for val in matches["sections"]] - # remove end from sections - sections = [sec for sec in sections if sec != "end"] - # this error should be replaced by a multi job read function when it is added - if "multiple_jobs" in matches: - raise ValueError( - "Output file contains multiple qchem jobs please parse separately" - ) - if "molecule" not in sections: - raise ValueError("Output file does not contain a molecule section") - if "rem" not in sections: - raise ValueError("Output file does not contain a REM section") - return sections - - @staticmethod - def read_molecule(string: str) -> Molecule | list[Molecule] | Literal["read"]: - """ - Read molecule from string. - - Args: - string (str): String - - Returns - ------- - Molecule - """ - charge = spin_mult = None - patterns = { - "read": r"^\s*\$molecule\n\s*(read)", - "charge": r"^\s*\$molecule\n\s*((?:\-)*\d+)\s+\d+", - "spin_mult": r"^\s*\$molecule\n\s(?:\-)*\d+\s*((?:\-)*\d+)", - "fragment": r"^\s*\$molecule\n\s*(?:\-)*\d+\s+\d+\s*\n\s*(\-\-)", - } - matches = read_pattern(string, patterns) - if "read" in matches: - return "read" - if "charge" in matches: - charge = float(matches["charge"][0][0]) - if "spin_mult" in matches: - spin_mult = int(matches["spin_mult"][0][0]) - multi_mol = "fragment" in matches - - if not multi_mol: - header = r"^\s*\$molecule\n\s*(?:\-)*\d+\s+(?:\-)*\d+" - row = r"\s*([A-Za-z]+)\s+([\d\-\.]+)\s+([\d\-\.]+)\s+([\d\-\.]+)" - footer = r"^\$end" - mol_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - species = [val[0] for val in mol_table[0]] - coords = [ - [float(val[1]), float(val[2]), float(val[3])] for val in mol_table[0] - ] - if charge is None: - mol = Molecule(species=species, coords=coords) - else: - mol = Molecule( - species=species, - coords=coords, - charge=charge, - spin_multiplicity=spin_mult, - ) - return mol - - header = r"\s*(?:\-)*\d+\s+(?:\-)*\d+" - row = r"\s*([A-Za-z]+)\s+([\d\-\.]+)\s+([\d\-\.]+)\s+([\d\-\.]+)" - footer = r"(:?(:?\-\-)|(:?\$end))" - - molecules = [] - - patterns = {"charge_spin": r"\s*\-\-\s*([\-0-9]+)\s+([\-0-9]+)"} - matches = read_pattern(string, patterns) - - mol_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - for match, table in zip(matches.get("charge_spin"), mol_table): - charge = int(match[0]) - spin = int(match[1]) - species = [val[0] for val in table] - coords = [[float(val[1]), float(val[2]), float(val[3])] for val in table] - mol = Molecule( - species=species, coords=coords, charge=charge, spin_multiplicity=spin - ) - molecules.append(mol) - - return molecules - - @staticmethod - def read_rem(string: str) -> dict: - """Parse rem from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: REM section - """ - header = r"^\s*\$rem" - row = r"\s*([a-zA-Z\_\d]+)\s*=?\s*(\S+)" - footer = r"^\s*\$end" - rem_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - return dict(rem_table[0]) - - @staticmethod - def read_opt(string: str) -> dict[str, list]: - """ - Read opt section from string. - - Args: - string (str): String - - Returns - ------- - dict[str, list]: Opt section - """ - patterns = { - "CONSTRAINT": r"^\s*CONSTRAINT", - "FIXED": r"^\s*FIXED", - "DUMMY": r"^\s*DUMMY", - "CONNECT": r"^\s*CONNECT", - } - opt_matches = read_pattern(string, patterns) - opt_sections = list(opt_matches) - opt = {} - if "CONSTRAINT" in opt_sections: - c_header = r"^\s*CONSTRAINT\n" - c_row = r"(\w.*)\n" - c_footer = r"^\s*ENDCONSTRAINT\n" - c_table = read_table_pattern( - string, - header_pattern=c_header, - row_pattern=c_row, - footer_pattern=c_footer, - ) - opt["CONSTRAINT"] = [val[0] for val in c_table[0]] - if "FIXED" in opt_sections: - f_header = r"^\s*FIXED\n" - f_row = r"(\w.*)\n" - f_footer = r"^\s*ENDFIXED\n" - f_table = read_table_pattern( - string, - header_pattern=f_header, - row_pattern=f_row, - footer_pattern=f_footer, - ) - opt["FIXED"] = [val[0] for val in f_table[0]] - if "DUMMY" in opt_sections: - d_header = r"^\s*DUMMY\n" - d_row = r"(\w.*)\n" - d_footer = r"^\s*ENDDUMMY\n" - d_table = read_table_pattern( - string, - header_pattern=d_header, - row_pattern=d_row, - footer_pattern=d_footer, - ) - opt["DUMMY"] = [val[0] for val in d_table[0]] - if "CONNECT" in opt_sections: - cc_header = r"^\s*CONNECT\n" - cc_row = r"(\w.*)\n" - cc_footer = r"^\s*ENDCONNECT\n" - cc_table = read_table_pattern( - string, - header_pattern=cc_header, - row_pattern=cc_row, - footer_pattern=cc_footer, - ) - opt["CONNECT"] = [val[0] for val in cc_table[0]] - return opt - - @staticmethod - def read_pcm(string: str) -> dict: - """ - Read pcm parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: PCM parameters - """ - header = r"^\s*\$pcm" - row = r"\s*([a-zA-Z\_]+)\s+(\S+)" - footer = r"^\s*\$end" - pcm_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if not pcm_table: - print( - "No valid PCM inputs found. Note that there should be no '=' characters in PCM input lines." - ) - return {} - - return dict(pcm_table[0]) - - @staticmethod - def read_vdw(string: str) -> tuple[str, dict]: - """ - Read van der Waals parameters from string. - - Args: - string (str): String - - Returns - ------- - tuple[str, dict]: (vdW mode ('atomic' or 'sequential'), dict of van der Waals radii) - """ - header = r"^\s*\$van_der_waals" - row = r"[^\d]*(\d+).?(\d+.\d+)?.*" - footer = r"^\s*\$end" - vdw_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if not vdw_table: - print( - "No valid vdW inputs found. Note that there should be no '=' characters in vdW input lines." - ) - return "", {} - - mode = "sequential" if vdw_table[0][0][0] == 2 else "atomic" - - return mode, dict(vdw_table[0][1:]) - - @staticmethod - def read_solvent(string: str) -> dict: - """ - Read solvent parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: Solvent parameters - """ - header = r"^\s*\$solvent" - row = r"\s*([a-zA-Z\_]+)\s+(\S+)" - footer = r"^\s*\$end" - solvent_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if not solvent_table: - print( - "No valid solvent inputs found. Note that there should be no '=' characters in solvent input lines." - ) - return {} - - return dict(solvent_table[0]) - - @staticmethod - def read_smx(string: str) -> dict: - """ - Read smx parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str] SMX parameters. - """ - header = r"^\s*\$smx" - row = r"\s*([a-zA-Z\_]+)\s+(\S+)" - footer = r"^\s*\$end" - smx_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if not smx_table: - print( - "No valid smx inputs found. Note that there should be no '=' characters in smx input lines." - ) - return {} - smx = dict(smx_table[0]) - if smx["solvent"] == "tetrahydrofuran": - smx["solvent"] = "thf" - # Q-Chem bug, see https://talk.q-chem.com/t/smd-unrecognized-solvent/204 - elif smx["solvent"] == "dimethyl sulfoxide": - smx["solvent"] = "dmso" - return smx - - @staticmethod - def read_scan(string: str) -> dict[str, list]: - """ - Read scan section from a string. - - Args: - string: String to be parsed - - Returns - ------- - Dict representing Q-Chem scan section - """ - header = r"^\s*\$scan" - row = r"\s*(stre|bend|tors|STRE|BEND|TORS)\s+((?:[\-\.0-9]+\s*)+)" - footer = r"^\s*\$end" - scan_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if scan_table == []: - print( - "No valid scan inputs found. Note that there should be no '=' characters in scan input lines." - ) - return {} - - stre = [] - bend = [] - tors = [] - for row in scan_table[0]: - if row[0].lower() == "stre": - stre.append(row[1].replace("\n", "").rstrip()) - elif row[0].lower() == "bend": - bend.append(row[1].replace("\n", "").rstrip()) - elif row[0].lower() == "tors": - tors.append(row[1].replace("\n", "").rstrip()) - - if len(stre) + len(bend) + len(tors) > 2: - raise ValueError( - "No more than two variables are allows in the scan section!" - ) - - return {"stre": stre, "bend": bend, "tors": tors} - - @staticmethod - def read_plots(string: str) -> dict: - """ - Read plots parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: plots parameters. - """ - header = r"^\s*\$plots" - row = r"\s*([a-zA-Z\_]+)\s+(\S+)" - footer = r"^\s*\$end" - plots_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if plots_table == []: - print( - "No valid plots inputs found. Note that there should be no '=' characters in plots input lines." - ) - return {} - return dict(plots_table[0]) - - @staticmethod - def read_nbo(string: str) -> dict: - """ - Read nbo parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: nbo parameters. - """ - header = r"^\s*\$nbo" - row = r"\s*([a-zA-Z\_\d]+)\s*=?\s*(\S+)" - footer = r"^\s*\$end" - nbo_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if nbo_table == []: - print("No valid nbo inputs found.") - return {} - return dict(nbo_table[0]) - - @staticmethod - def read_geom_opt(string: str) -> dict: - """ - Read geom_opt parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: geom_opt parameters. - """ - header = r"^\s*\$geom_opt" - row = r"\s*([a-zA-Z\_]+)\s*=?\s*(\S+)" - footer = r"^\s*\$end" - geom_opt_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if geom_opt_table == []: - print("No valid geom_opt inputs found.") - return {} - return dict(geom_opt_table[0]) - - @staticmethod - def read_cdft(string: str) -> list[list[dict]]: - """ - Read cdft parameters from string. - - Args: - string (str): String - - Returns - ------- - list[list[dict]]: cdft parameters - """ - pattern_sec = { - "full_section": r"\$cdft((:?(:?\s*[0-9\.\-]+\s+[0-9]+\s+[0-9]+(:?\s+[A-Za-z]+)?\s*\n)+|" - r"(:?\s*[0-9\.\-]+\s*\n)|(:?\s*\-+\s*\n))+)\$end" - } - - pattern_const = { - "constraint": r"\s*([\-\.0-9]+)\s*\n((?:\s*(?:[\-\.0-9]+)\s+(?:\d+)\s+(?:\d+)(?:\s+[A-Za-z]+)?\s*)+)" - } - - section = read_pattern(string, pattern_sec)["full_section"] - if len(section) == 0: - print("No valid cdft inputs found.") - return [] - - cdft = [] - section = section[0][0] - states = re.split(r"\-{2,25}", section) - for state in states: - state_list = [] - const_out = list(read_pattern(state, pattern_const).get("constraint")) - if len(const_out) == 0: - continue - for const in const_out: - const_dict: dict[str, Any] = { - "value": float(const[0]), - "coefficients": [], - "first_atoms": [], - "last_atoms": [], - "types": [], - } - sub_consts = const[1].strip().split("\n") - for subconst in sub_consts: - tokens = subconst.split() - const_dict["coefficients"].append(float(tokens[0])) - const_dict["first_atoms"].append(int(tokens[1])) - const_dict["last_atoms"].append(int(tokens[2])) - if len(tokens) > 3: - const_dict["types"].append(tokens[3]) - else: - const_dict["types"].append(None) - - state_list.append(const_dict) - - cdft.append(state_list) - - return cdft - - @staticmethod - def read_almo(string: str) -> list[list[tuple[int, int]]]: - """ - Read ALMO coupling parameters from string. - - Args: - string (str): String - - Returns - ------- - list[list[tuple[int, int]]]: ALMO coupling parameters - """ - pattern = { - "key": r"\$almo_coupling\s*\n((?:\s*[\-0-9]+\s+[\-0-9]+\s*\n)+)\s*\-\-" - r"((?:\s*[\-0-9]+\s+[\-0-9]+\s*\n)+)\s*\$end" - } - - section = read_pattern(string, pattern)["key"] - - if len(section) == 0: - print("No valid almo inputs found.") - return [] - - section = section[0] - - almo_coupling: list[list] = [[], []] - - state_1 = section[0] - for line in state_1.strip().split("\n"): - contents = line.split() - almo_coupling[0].append((int(contents[0]), int(contents[1]))) - - state_2 = section[1] - for line in state_2.strip().split("\n"): - contents = line.split() - almo_coupling[1].append((int(contents[0]), int(contents[1]))) - - return almo_coupling - - @staticmethod - def read_svp(string: str) -> dict: - """Read svp parameters from string.""" - header = r"^\s*\$svp" - row = r"(\w.*)\n" - footer = r"^\s*\$end" - svp_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if svp_table == []: - print("No valid svp inputs found.") - return {} - svp_list = svp_table[0][0][0].split(", ") - svp_dict = {} - for s in svp_list: - svp_dict[s.split("=")[0]] = s.split("=")[1] - return svp_dict - - @staticmethod - def read_pcm_nonels(string: str) -> dict: - """ - Read pcm_nonels parameters from string. - - Args: - string (str): String - - Returns - ------- - dict[str, str]: PCM parameters - """ - header = r"^\s*\$pcm_nonels" - row = r"\s*([a-zA-Z\_]+)\s+(.+)" - footer = r"^\s*\$end" - pcm_nonels_table = read_table_pattern( - string, header_pattern=header, row_pattern=row, footer_pattern=footer - ) - if not pcm_nonels_table: - print( - "No valid $pcm_nonels inputs found. Note that there should be no '=' " - "characters in $pcm_nonels input lines." - ) - return {} - - return dict(pcm_nonels_table[0]) diff --git a/src/atomate2/jdftx/io/jdftx.out b/src/atomate2/jdftx/io/jdftx.out deleted file mode 100644 index e71b76f1ef..0000000000 --- a/src/atomate2/jdftx/io/jdftx.out +++ /dev/null @@ -1,711 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 6a6550a) *************** - -Start date and time: Sun Jan 7 22:51:08 2024 -Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in -Running on hosts (process indices): r103u13 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' -gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.73 -Run totals: 1 processes, 36 threads, 1 GPUs -Memory pool size: 12288 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao - - - ----------- Setting up symmetries ---------- - -Found 24 point-group symmetries of the bravais lattice -Found 48 space-group symmetries with basis -Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 44.023 ] -unit cell volume = 4169.33 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -1.36481e-17 -7.87973e-18 0.142725 ] -Minimum fftbox size, Smin = [ 52 52 220 ] -Chosen fftbox size, S = [ 54 54 224 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': - 'Pt' pseudopotential, 'PBE' functional - Generated using ONCVPSP code by D. R. Hamann - Author: Martin Schlipf and Francois Gygi Date: 150915. - 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 - Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. - 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 - 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 - 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 - 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. - Core radius for overlap checks: 2.59 bohrs. - Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. - -Initialized 1 species with 16 total atoms. - -Folded 1 k-points by 6x6x1 to 36 k-points. - ----------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 288.000000 nBands: 174 nStates: 7 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 32731.361 , ideal nbasis = 32722.185 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 6 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 62.745 31.3725 0 ] -[ 0 54.3388 0 ] -[ 6e-15 6e-15 44.023 ] - ----------- Setting up coulomb interaction ---------- -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 88.0461 ] -unit cell volume = 8338.66 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -6.82405e-18 -3.93986e-18 0.0713625 ] -Chosen fftbox size, S = [ 54 54 448 ] -Integer grid location selected as the embedding center: - Grid: [ 27 27 112 ] - Lattice: [ 0.5 0.5 0.5 ] - Cartesian: [ 7.84312 4.52823 22.0115 ] -Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. -Initialized slab truncation along lattice direction 001 - ----------- Setting up 2D ewald sum ---------- -Optimum gaussian width for ewald sums = 5.805582 bohr. -Real space sums over 289 unit cells with max indices [ 8 8 0 ] -Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Note: number of bands (174) exceeds available atomic orbitals (160) -Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) - FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 -LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 -LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. - FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 -LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 -LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. - FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 -LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 -LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. - FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 -LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 - FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 -LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 -LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. - FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 -LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 - FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 -LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. - FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 -LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 -LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. - FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 -LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 - FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 -LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 36.37 - - --------- Electronic minimization ----------- - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 - FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 - FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.637 -ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 - FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.634 -ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. - FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 - FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.441 -ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. - FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.617 -ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 - FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 - FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.412 -ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. - FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 - FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.403 -ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 - FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.363 -ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 - FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.542 -ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 - FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.501 -ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 - FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.712 -ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 - FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 - FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.957 -ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 - FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.767 -ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 - FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 - FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.798 -ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 - FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 - FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.743 -ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 - FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.951 -ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 - FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 - FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.89 -ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 - FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.608 -ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 - FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.875 -ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 - FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.651 -ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 - FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 - FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.742 -ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 - FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.923 -ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 - FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.74 -ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 - FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 - FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 - FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.682 -ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 - FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.534 -ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 - FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.695 -ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 - FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.509 -ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 - FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.807 -ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 - FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.595 -ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 - FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.995 -ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 - FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.75 -ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 - FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.16 -ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 - FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.827 -ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 - FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.999 -ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 - FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.777 -ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 - FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.838 -ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 - FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.684 -ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 - FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 - FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.578 -ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 - FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.747 -ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 - FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 - FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.862 -ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 - FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 - FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 - FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.751 -ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 - FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 - FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.814 -ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 - FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.949 -ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 - FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.737 -ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 - FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.842 -ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 - FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.647 -ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 - FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.817 -ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 - FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.596 -ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 - FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.915 -ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 - FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.656 -ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 - FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.909e-03 - -# Ionic positions in lattice coordinates: -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 - -# Forces in Lattice coordinates: -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 -force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 -force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 - -# Energy components: - Eewald = -16901.4696647211094387 - EH = -15284.4385436602351547 - Eloc = 29663.3545152997867262 - Enl = 174.1667582919756114 - Epulay = 0.0000125227478554 - Exc = -185.5577583222759870 - KE = 593.1822417205943339 -------------------------------------- - Etot = -1940.7624388685162558 - TS = -0.0001776512106456 -------------------------------------- - F = -1940.7622612173056496 - - -Dumping 'jdft.fillings' ... done -Dumping 'jdft.wfns' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.Ecomponents' ... done -IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 - - -Dumping 'jdft.ionpos' ... done -Dumping 'jdft.lattice' ... done -Dumping 'jdft.n' ... done -Dumping 'jdft.tau' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.sym' ... done -Dumping 'jdft.kPts' ... done -Dumping 'jdft.kMap' ... done -Dumping 'jdft.Gvectors' ... done -Dumping 'jdft.dos' ... done. -End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) -Done! - -PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total -PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total -PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total -PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total -PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total -PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total -PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total -PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total -PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total -PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total -PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total -PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total -PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total -PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total -PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total -PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total -PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total - -MEMUSAGE: ColumnBundle 2.625438 GB -MEMUSAGE: complexScalarField 0.019466 GB -MEMUSAGE: complexScalarFieldTilde 0.009733 GB -MEMUSAGE: IndexArrays 0.016381 GB -MEMUSAGE: matrix 0.044498 GB -MEMUSAGE: misc 0.046739 GB -MEMUSAGE: RealKernel 0.002455 GB -MEMUSAGE: ScalarField 0.048666 GB -MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB diff --git a/src/atomate2/jdftx/io/jdftxinfile.py b/src/atomate2/jdftx/io/jdftxinfile.py deleted file mode 100644 index e21c8530b6..0000000000 --- a/src/atomate2/jdftx/io/jdftxinfile.py +++ /dev/null @@ -1,582 +0,0 @@ -""" -Classes for reading/manipulating/writing JDFTx input files. -All major JDFTx input files. -""" - -from __future__ import annotations - -import itertools -import warnings -from copy import deepcopy -from dataclasses import dataclass -from typing import TYPE_CHECKING - -import numpy as np -import scipy.constants as const -from monty.io import zopen -from monty.json import MSONable -from pymatgen.core import Structure -from pymatgen.util.io_utils import clean_lines -from pathlib import Path - -from pymatgen.io.jdftx.generic_tags import flatten_list, DumpTagContainer -from pymatgen.io.jdftx.jdftxinfile_master_format import ( - __PHONON_TAGS__, - __TAG_LIST__, - __WANNIER_TAGS__, - MASTER_TAG_LIST, - get_tag_object, -) - -if TYPE_CHECKING: - from typing import Any - - from numpy.typing import ArrayLike - from pymatgen.util.typing import PathLike - from typing_extensions import Self - -__author__ = "Jacob Clary" - - -class JDFTXInfile(dict, MSONable): - """ - JDFTxInfile object for reading and writing JDFTx input files. - Essentially a dictionary with some helper functions. - """ - - path_parent: str = None # Only gets initialized if from_file - - def __init__(self, params: dict[str, Any] | None = None) -> None: - """ - Create a JDFTXInfile object. - - Args: - params (dict): Input parameters as a dictionary. - """ - super().__init__() - if params is not None: - self.update(params) - - def __str__(self) -> str: - """Str representation of dict""" - out = "".join([line + "\n" for line in self.get_text_list()]) - return out - - def __add__(self, other: Self) -> Self: - """ - Add all the values of another JDFTXInfile object to this object. - Facilitate the use of "standard" JDFTXInfiles. - """ - params: dict[str, Any] = dict(self.items()) - for key, val in other.items(): - if key in self and val != self[key]: - raise ValueError( - f"JDFTXInfiles have conflicting values for {key}: {self[key]} != {val}" - ) - params[key] = val - return type(self)(params) - - def as_dict(self, sort_tags: bool = True, skip_module_keys: bool = False) -> dict: - """MSONable dict.""" - params = dict(self) - if sort_tags: - params = {tag: params[tag] for tag in __TAG_LIST__ if tag in params} - if not skip_module_keys: - params["@module"] = type(self).__module__ - params["@class"] = type(self).__name__ - return params - - @classmethod - def from_dict(cls, dct: dict[str, Any]) -> Self: - """ - Args: - dct (dict): Serialized JDFTXInfile - - Returns - ------- - JDFTXInfile - """ - temp = cls({k: v for k, v in dct.items() if k not in ("@module", "@class")}) - # since users can provide arbitrary tags and values, need to do some validation - # (could do more later) - # passing through the list -> dict representation ensures that tags pass through - # a conversion to string and then through all .read() methods (happens during - # list->dict conversion) to help ensure correct formatting - # the list representation is easier to look at so convert back at the end - temp = cls.get_dict_representation(cls.get_list_representation(temp)) - return cls.get_list_representation(temp) - - def copy(self) -> Self: - return type(self)(self) - - def get_text_list(self) -> str: - """Get a list of strings representation of the JDFTXInfile""" - self_as_dict = self.get_dict_representation(self) - - text = [] - for tag_group in MASTER_TAG_LIST: - added_tag_in_group = False - for tag in MASTER_TAG_LIST[tag_group]: - if tag not in self: - continue - if tag in __WANNIER_TAGS__: - raise ValueError("Wannier functionality has not been added!") - - added_tag_in_group = True - tag_object = MASTER_TAG_LIST[tag_group][tag] - if tag_object.can_repeat and isinstance(self_as_dict[tag], list): - # if a tag_object.can_repeat, it is assumed that self[tag] is a list - # the 2nd condition ensures this - # if it is not a list, then the tag will still be printed by the else - # this could be relevant if someone manually sets the tag the can repeat's value to a non-list - for entry in self_as_dict[tag]: - text.append(tag_object.write(tag, entry)) - else: - text.append(tag_object.write(tag, self_as_dict[tag])) - - if added_tag_in_group: - text.append("") - return text - - def write_file(self, filename: PathLike) -> None: - """Write JDFTXInfile to a file. - - Args: - filename (str): filename to write to. - """ - with zopen(filename, mode="wt") as file: - file.write(str(self)) - - @classmethod - def from_file( - cls, - filename: PathLike, - dont_require_structure: bool = False, - sort_tags: bool = True, - assign_path_parent: bool = True, - ) -> Self: - """Read an JDFTXInfile object from a file. - - Args: - filename (str): Filename for file - - Returns - ------- - JDFTXInfile object - """ - - path_parent = None - if assign_path_parent: - path_parent = Path(filename).parents[0] - with zopen(filename, mode="rt") as file: - instance = cls.from_str( - file.read(), - dont_require_structure=dont_require_structure, - sort_tags=sort_tags, - path_parent=path_parent, - ) - return instance - - @staticmethod - def _preprocess_line(line): - line = line.strip().split(maxsplit=1) - tag: str = line[0].strip() - if tag in __PHONON_TAGS__: - raise ValueError("Phonon functionality has not been added!") - if tag in __WANNIER_TAGS__: - raise ValueError("Wannier functionality has not been added!") - if tag not in __TAG_LIST__: - raise ValueError( - f"The {tag} tag in {line} is not in MASTER_TAG_LIST and is not a comment, something is wrong with this input data!" - ) - tag_object = get_tag_object(tag) - - if len(line) == 2: - value: Any = line[1].strip() - elif len(line) == 1: - value = ( - "" # exception for tags where only tagname is used, e.g. dump-only tag - ) - else: - raise ValueError( - f"The len(line.split(maxsplit=1)) of {line} should never not be 1 or 2" - ) - - return tag_object, tag, value - - @staticmethod - def _store_value(params, tag_object, tag, value): - - if tag_object.can_repeat: # store tags that can repeat in a list - if tag not in params: - params[tag] = [] - if not type(tag_object) in [DumpTagContainer]: - params[tag].append(value) - else: # The previous if statement will need to adapted to reference - # a tag object flag to be stored in this manner. This manner - # is to store all subtags as standalone dictionaries within - # a list, but to combine alike subtags (ie the same dump freq) - # as they appear. - assert type(value) is dict - for freq in value: - inserted = False - for i, preex in enumerate(params[tag]): - if freq in preex: - params[tag][i][freq].update(value[freq]) - inserted = True - break - if not inserted: - params[tag].append(value) - else: - if tag in params: - raise ValueError( - f"The '{tag}' tag appears multiple times in this input when it should not!" - ) - params[tag] = value - return params - - @staticmethod - def _gather_tags(lines): - # gather all tags broken across lines into single string for processing later - total_tag = "" - gathered_string = [] - for line in lines: - if line[-1] == "\\": # then tag is continued on next line - total_tag += ( - line[:-1].strip() + " " - ) # remove \ and any extra whitespace - elif total_tag: # then finished with line continuations - total_tag += line - gathered_string.append(total_tag) - total_tag = "" - else: # then append line like normal - gathered_string.append(line) - return gathered_string - - @property - def structure(self): - """ - return a pymatgen Structure object - """ - jdftstructure = self.to_pmg_structure(self) - structure = jdftstructure - return structure - - @classmethod - def from_str( - cls, string: str, dont_require_structure: bool = False, sort_tags: bool = True, path_parent: str = None - ) -> Self: - """Read an JDFTXInfile object from a string. - - Args: - string (str): JDFTXInfile string - - Returns - ------- - JDFTXInfile object - """ - lines: list[str] = list(clean_lines(string.splitlines())) - lines = cls._gather_tags(lines) - - params: dict[str, Any] = {} - # process all tag value lines using specified tag formats in MASTER_TAG_LIST - for line in lines: - tag_object, tag, value = cls._preprocess_line(line) - processed_value = tag_object.read(tag, value) - params = cls._store_value( - params, tag_object, tag, processed_value - ) # this will change with tag categories - - if "include" in params: - for filename in params["include"]: - _filename = filename - if not Path(_filename).exists(): - if not path_parent is None: - _filename = path_parent / filename - if not Path(_filename).exists(): - raise ValueError( - f"The include file {filename} ({_filename}) does not exist!" - ) - params.update(cls.from_file(_filename, dont_require_structure=True, assign_path_parent=False)) - del params["include"] - - if ( - not dont_require_structure - and "lattice" not in params - and "ion" not in params - and "ion-species" not in params - ): - raise ValueError("This input file is missing required structure tags") - - # if 'lattice' in params and 'ion' in params: #skips if reading a partial input file added using the include tag - # structure = cls.to_pmg_structure(cls(params)) - - # for tag, value in params.items(): #this will change with tag categories - # #now correct the processing of tags that need to know the number and species of atoms in the system - # #in order to parse their values, e.g. initial-magnetic-moments tag - # tag_object = get_tag_object(tag) - # if tag_object.defer_until_struc: - # corrected_value = tag_object.read_with_structure(tag, value, structure) - # params[tag] = corrected_value - - if sort_tags: - params = {tag: params[tag] for tag in __TAG_LIST__ if tag in params} - return cls(params) - - @classmethod - def to_JDFTXStructure(cls, JDFTXInfile, sort_structure: bool = False): - """Converts JDFTx lattice, lattice-scale, ion tags into JDFTXStructure, with Pymatgen structure as attribute""" - # use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities - JDFTXInfile = cls.get_dict_representation(JDFTXInfile) - return JDFTXStructure._from_JDFTXInfile( - JDFTXInfile, sort_structure=sort_structure - ) - - @classmethod - def to_pmg_structure(cls, JDFTXInfile, sort_structure: bool = False): - """Converts JDFTx lattice, lattice-scale, ion tags into Pymatgen structure""" - # use dict representation so it's easy to get the right column for moveScale, rather than checking for velocities - JDFTXInfile = cls.get_dict_representation(JDFTXInfile) - return JDFTXStructure._from_JDFTXInfile( - JDFTXInfile, sort_structure=sort_structure - ).structure - - @staticmethod - def _needs_conversion(conversion, value): - # value will be in one of these formats: - # dict-to-list: - # dict - # list[dicts] (repeat tags in dict representation) - # list-to-dict: - # list - # list[lists] (repeat tags in list representation or lattice in list representation) - - if conversion == "list-to-dict": - flag = False - elif conversion == "dict-to-list": - flag = True - - if isinstance(value, dict) or all( - [isinstance(x, dict) for x in value] - ): # value is like {'subtag': 'subtag_value'} - return flag - return not flag - - @classmethod - def get_list_representation(cls, JDFTXInfile): - reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys=True)) - # rest of code assumes lists are lists and not np.arrays - reformatted_params = { - k: v.tolist() if isinstance(v, np.ndarray) else v - for k, v in reformatted_params.items() - } - for tag, value in reformatted_params.items(): - tag_object = get_tag_object(tag) - if tag_object.allow_list_representation and tag_object._is_tag_container: - if cls._needs_conversion("dict-to-list", value): - reformatted_params.update( - {tag: tag_object.get_list_representation(tag, value)} - ) - return cls(reformatted_params) - - @classmethod - def get_dict_representation(cls, JDFTXInfile): # as list issue not resolved in reformatted_params - should it be? OR is that supposed to be resolved in the later lines? - reformatted_params = deepcopy(JDFTXInfile.as_dict(skip_module_keys=True)) - # Just to make sure only passing lists and no more numpy arrays - reformatted_params = { - k: v.tolist() if isinstance(v, np.ndarray) else v - for k, v in reformatted_params.items() - } # rest of code assumes lists are lists and not np.arrays - for tag, value in reformatted_params.items(): - tag_object = get_tag_object(tag) - if tag_object.allow_list_representation and tag_object._is_tag_container: - if cls._needs_conversion("list-to-dict", value): - reformatted_params.update( - {tag: tag_object.get_dict_representation(tag, value)} - ) - return cls(reformatted_params) - - def validate_tags( - self, - try_auto_type_fix: bool = False, - error_on_failed_fix: bool = True, - return_list_rep: bool = False, - ): - for tag in self: - tag_object = get_tag_object(tag) - checked_tags, is_tag_valid, value = tag_object.validate_value_type( - tag, self[tag], try_auto_type_fix=try_auto_type_fix - ) - if isinstance(is_tag_valid, list): - checked_tags = flatten_list(tag, checked_tags) - is_tag_valid = flatten_list(tag, is_tag_valid) - should_warn = not all(is_tag_valid) - else: - should_warn = not is_tag_valid - - if return_list_rep: - if ( - tag_object.allow_list_representation - ): # converts newly formatted tag into list repr - value = tag_object.get_list_representation(tag, value) - if error_on_failed_fix and should_warn and try_auto_type_fix: - raise ValueError( - f"The {tag} tag with value:\n{self[tag]}\ncould not be fixed!" - ) - if try_auto_type_fix and is_tag_valid: - self.update({tag: value}) - if should_warn: - warnmsg = f"The {tag} tag with value:\n{self[tag]}\nhas incorrect typing!\n Subtag IsValid?\n" - for i in range(len(checked_tags)): - warnmsg += f" {checked_tags[i]} {is_tag_valid[i]}\n" - warnings.warn(warnmsg) - - -@dataclass -class JDFTXStructure(MSONable): - """Object for representing the data in JDFTXStructure tags - - Attributes - ---------- - structure: Associated Structure. - selective_dynamics: Selective dynamics attribute for each site if available. - A Nx1 array of booleans. - sort_structure (bool, optional): Whether to sort the structure. Useful if species - are not grouped properly together. Defaults to False. - """ - - structure: Structure - selective_dynamics: ArrayLike | None = None - sort_structure: bool = False - - def __post_init__(self): - if self.structure.is_ordered: - site_properties = {} - if self.selective_dynamics is not None: - selective_dynamics = np.array(self.selective_dynamics) - if not selective_dynamics.all(): - site_properties["selective_dynamics"] = selective_dynamics - - # create new copy of structure so can add selective dynamics and sort atoms if needed - structure = Structure.from_sites(self.structure) - self.structure = structure.copy(site_properties=site_properties) - if self.sort_structure: - self.structure = self.structure.get_sorted_structure() - else: - raise ValueError( - "Disordered structure with partial occupancies cannot be converted into JDFTXStructure!" - ) - - def __repr__(self) -> str: - return self.get_str() - - def __str__(self) -> str: - """String representation of Poscar file.""" - return self.get_str() - - @property - def natoms(self) -> list[int]: - """Sequence of number of sites of each type associated with JDFTXStructure""" - syms: list[str] = [site.specie.symbol for site in self.structure] - return [len(tuple(a[1])) for a in itertools.groupby(syms)] - - @classmethod - def from_str(cls, data: str): - return cls.from_JDFTXInfile(JDFTXInfile.from_str(data)) - - @classmethod - def from_file(cls, filename: str): - return cls._from_JDFTXInfile(JDFTXInfile.from_file(filename)) - - @classmethod - def _from_JDFTXInfile(cls, JDFTXInfile, sort_structure: bool = False): - lattice = np.array([JDFTXInfile["lattice"][x] for x in JDFTXInfile["lattice"]]) - if "latt-scale" in JDFTXInfile: - latt_scale = np.array( - [[JDFTXInfile["latt-scale"][x] for x in ["s0", "s1", "s2"]]] - ) - lattice *= latt_scale - lattice = lattice.T # convert to row vector format - lattice *= ( - const.value("Bohr radius") * 10**10 - ) # Bohr radius in Ang; convert to Ang - - atomic_symbols = [x["species-id"] for x in JDFTXInfile["ion"]] - coords = np.array([[x["x0"], x["x1"], x["x2"]] for x in JDFTXInfile["ion"]]) - selective_dynamics = np.array([x["moveScale"] for x in JDFTXInfile["ion"]]) - - coords_are_cartesian = False # is default for JDFTx - if "coords-type" in JDFTXInfile: - coords_are_cartesian = JDFTXInfile["coords-type"] == "Cartesian" - - struct = Structure( - lattice, - atomic_symbols, - coords, - to_unit_cell=False, - validate_proximity=False, - coords_are_cartesian=coords_are_cartesian, - ) - return cls(struct, selective_dynamics, sort_structure=sort_structure) - - def get_str(self, in_cart_coords: bool = False) -> str: - """Return a string to be written as JDFTXInfile tags. Allows extra options as - compared to calling str(JDFTXStructure) directly - - Args: - in_cart_coords (bool): Whether coordinates are output in direct or Cartesian - - Returns - ------- - str: representation of JDFTXInfile structure tags - """ - JDFTX_tagdict = {} - - lattice = np.copy(self.structure.lattice.matrix) - lattice = lattice.T # transpose to get into column-vector format - lattice /= ( - const.value("Bohr radius") * 10**10 - ) # Bohr radius in Ang; convert to Bohr - - JDFTX_tagdict["lattice"] = lattice - JDFTX_tagdict["ion"] = [] - for i, site in enumerate(self.structure): - coords = site.coords if in_cart_coords else site.frac_coords - if self.selective_dynamics is not None: - sd = self.selective_dynamics[i] - else: - sd = 1 - JDFTX_tagdict["ion"].append([site.label, *coords, sd]) - - return str(JDFTXInfile.from_dict(JDFTX_tagdict)) - - def write_file(self, filename: PathLike, **kwargs) -> None: - """Write JDFTXStructure to a file. The supported kwargs are the same as those for - the JDFTXStructure.get_str method and are passed through directly. - """ - with zopen(filename, mode="wt") as file: - file.write(self.get_str(**kwargs)) - - def as_dict(self) -> dict: - """MSONable dict.""" - return { - "@module": type(self).__module__, - "@class": type(self).__name__, - "structure": self.structure.as_dict(), - "selective_dynamics": np.array(self.selective_dynamics).tolist(), - } - - @classmethod - def from_dict(cls, params: dict) -> Self: - """ - Args: - dct (dict): Dict representation. - - Returns - ------- - JDFTXStructure - """ - return cls( - Structure.from_dict(params["structure"]), - selective_dynamics=params["selective_dynamics"], - ) diff --git a/src/atomate2/jdftx/io/jdftxinfile_master_format.py b/src/atomate2/jdftx/io/jdftxinfile_master_format.py deleted file mode 100644 index 428b1913ab..0000000000 --- a/src/atomate2/jdftx/io/jdftxinfile_master_format.py +++ /dev/null @@ -1,1234 +0,0 @@ -from copy import deepcopy - -from pymatgen.io.jdftx.jdftxinfile_ref_options import ( - JDFTXFluid_subtagdict, JDFTXMinimize_subtagdict -) - -from pymatgen.io.jdftx.jdftxinfile_ref_options import ( - JDFTXDumpFreqOptions, JDFTXDumpVarOptions, func_options, - func_x_options, func_c_options, - func_xc_options, -) - -from .generic_tags import ( - BoolTag, StrTag, IntTag, FloatTag, TagContainer, MultiformatTag, - BoolTagContainer, DumpTagContainer, InitMagMomTag -) - - - - - - - -MASTER_TAG_LIST = { - "extrafiles": { - "include": StrTag(can_repeat=True), - }, - "structure": { - "latt-scale": TagContainer( - allow_list_representation=True, - subtags={ - "s0": IntTag(write_tagname=False, optional=False), - "s1": IntTag(write_tagname=False, optional=False), - "s2": IntTag(write_tagname=False, optional=False), - }, - ), - "latt-move-scale": TagContainer( - allow_list_representation=True, - subtags={ - "s0": FloatTag(write_tagname=False, optional=False), - "s1": FloatTag(write_tagname=False, optional=False), - "s2": FloatTag(write_tagname=False, optional=False), - }, - ), - "coords-type": StrTag(options=["Cartesian", "Lattice", "cartesian", "lattice"]), - # TODO: change lattice tag into MultiformatTag for different - # symmetry options - "lattice": TagContainer( - linebreak_Nth_entry=3, - optional=False, - allow_list_representation=True, - subtags={ - "R00": FloatTag(write_tagname=False, optional=False, prec=12), - "R01": FloatTag(write_tagname=False, optional=False, prec=12), - "R02": FloatTag(write_tagname=False, optional=False, prec=12), - "R10": FloatTag(write_tagname=False, optional=False, prec=12), - "R11": FloatTag(write_tagname=False, optional=False, prec=12), - "R12": FloatTag(write_tagname=False, optional=False, prec=12), - "R20": FloatTag(write_tagname=False, optional=False, prec=12), - "R21": FloatTag(write_tagname=False, optional=False, prec=12), - "R22": FloatTag(write_tagname=False, optional=False, prec=12), - }, - ), - "ion": TagContainer( - can_repeat=True, - optional=False, - allow_list_representation=True, - subtags={ - "species-id": StrTag(write_tagname=False, optional=False), - "x0": FloatTag(write_tagname=False, optional=False, prec=12), - "x1": FloatTag(write_tagname=False, optional=False, prec=12), - "x2": FloatTag(write_tagname=False, optional=False, prec=12), - "v": TagContainer( - allow_list_representation=True, - subtags={ - "vx0": FloatTag(write_tagname=False, optional=False, - prec=12), - "vx1": FloatTag(write_tagname=False, optional=False, - prec=12), - "vx2": FloatTag(write_tagname=False, optional=False, - prec=12), - }, - ), - "moveScale": IntTag(write_tagname=False, optional=False), - }, - ), - "perturb-ion": TagContainer( - subtags={ - "species": StrTag(write_tagname=False, optional=False), - "atom": IntTag(write_tagname=False, optional=False), - "dx0": FloatTag(write_tagname=False, optional=False), - "dx1": FloatTag(write_tagname=False, optional=False), - "dx2": FloatTag(write_tagname=False, optional=False), - } - ), - "core-overlap-check": StrTag(options=["additive", "vector", "none"]), - "ion-species": StrTag(can_repeat=True, optional=False), - "cache-projectors": BoolTag(), - "ion-width": MultiformatTag( - format_options=[ - StrTag(options=["Ecut", "fftbox"]), - FloatTag(), - ] - ), - }, - "symmetries": { - "symmetries": StrTag(options=["automatic", "manual", "none"]), - "symmetry-threshold": FloatTag(), - "symmetry-matrix": TagContainer( - linebreak_Nth_entry=3, - can_repeat=True, - allow_list_representation=True, - subtags={ - "s00": IntTag(write_tagname=False, optional=False), - "s01": IntTag(write_tagname=False, optional=False), - "s02": IntTag(write_tagname=False, optional=False), - "s10": IntTag(write_tagname=False, optional=False), - "s11": IntTag(write_tagname=False, optional=False), - "s12": IntTag(write_tagname=False, optional=False), - "s20": IntTag(write_tagname=False, optional=False), - "s21": IntTag(write_tagname=False, optional=False), - "s22": IntTag(write_tagname=False, optional=False), - "a0": FloatTag(write_tagname=False, optional=False, prec=12), - "a1": FloatTag(write_tagname=False, optional=False, prec=12), - "a2": FloatTag(write_tagname=False, optional=False, prec=12), - }, - ), - }, - "k-mesh": { - "kpoint": TagContainer( - can_repeat=True, - allow_list_representation=True, - subtags={ - "k0": FloatTag(write_tagname=False, optional=False, prec=12), - "k1": FloatTag(write_tagname=False, optional=False, prec=12), - "k2": FloatTag(write_tagname=False, optional=False, prec=12), - "weight": FloatTag(write_tagname=False, optional=False, - prec=12), - }, - ), - "kpoint-folding": TagContainer( - allow_list_representation=True, - subtags={ - "n0": IntTag(write_tagname=False, optional=False), - "n1": IntTag(write_tagname=False, optional=False), - "n2": IntTag(write_tagname=False, optional=False), - }, - ), - "kpoint-reduce-inversion": BoolTag(), - }, - "electronic": { - "elec-ex-corr": MultiformatTag( - format_options=[ - # note that hyb-HSE06 has a bug in JDFTx and should not be - # used and is excluded here use the LibXC version instead - # (hyb-gga-HSE06) - StrTag( - write_tagname=True, - options=deepcopy(func_options), - ), - TagContainer( - subtags={ - "funcX": StrTag(write_tagname=False, optional=False, - options=deepcopy(func_x_options)), - "funcC": StrTag(write_tagname=False, optional=False, - options=deepcopy(func_c_options)), - } - ), - TagContainer( - subtags={ - "funcXC": StrTag(write_tagname=False, optional=False, - options=deepcopy(func_xc_options))} - ), - ] - ), - "elec-ex-corr-compare": MultiformatTag( - can_repeat=True, - format_options=[ - # note that hyb-HSE06 has a bug in JDFTx and should not be used - # and is excluded here use the LibXC version instead - # (hyb-gga-HSE06) - StrTag( - write_tagname=True, - options=func_options, - ), - TagContainer( - subtags={ - "funcX": StrTag(write_tagname=False, optional=False, - options=deepcopy(func_x_options)), - "funcC": StrTag(write_tagname=False, optional=False, - options=deepcopy(func_c_options)), - } - ), - # TODO: add all XC options from here: - # https://jdftx.org/CommandElecExCorr.html - # note: use a separate variable elsewhere for this to not - # dominate this dictionary - TagContainer( - subtags={ - "funcXC": StrTag(write_tagname=False, optional=False, - options=deepcopy(func_xc_options))} - ), - ], - ), - "exchange-block-size": IntTag(), - "exchange-outer-loop": IntTag(), - "exchange-parameters": TagContainer( - subtags={ - "exxScale": FloatTag(write_tagname=False, optional=False), - "exxOmega": FloatTag(write_tagname=False), - } - ), - "exchange-params": TagContainer( - multiline_tag=True, - subtags={ - "blockSize": IntTag(), - "nOuterVxx": IntTag(), - }, - ), - "exchange-regularization": StrTag( - options=[ - "AuxiliaryFunction", - "None", - "ProbeChargeEwald", - "SphericalTruncated", - "WignerSeitzTruncated", - ] - ), - "tau-core": TagContainer( - subtags={ - "species-id": StrTag(write_tagname=False, optional=False), - "rCut": FloatTag(write_tagname=False), - "plot": BoolTag(write_tagname=False), - } - ), - "lj-override": FloatTag(), - "van-der-waals": MultiformatTag( - format_options=[ - StrTag(options=["D3"]), - FloatTag(), - ] - ), - "elec-cutoff": TagContainer( - allow_list_representation=True, - subtags={ - "Ecut": FloatTag(write_tagname=False, optional=False), - "EcutRho": FloatTag(write_tagname=False), - }, - ), - "elec-smearing": TagContainer( - allow_list_representation=True, - subtags={ - "smearingType": StrTag( - options=["Cold", "Fermi", "Gauss", "MP1"], - write_tagname=False, - optional=False, - ), - "smearingWidth": FloatTag(write_tagname=False, optional=False), - }, - ), - "elec-n-bands": IntTag(), - "spintype": StrTag(options=["no-spin", "spin-orbit", "vector-spin", - "z-spin"]), - 'initial-magnetic-moments': InitMagMomTag(), - "elec-initial-magnetization": TagContainer( - subtags={ - "M": FloatTag(write_tagname=False, optional=False), - "constrain": BoolTag(write_tagname=False, optional=False), - } - ), - "target-Bz": FloatTag(), - "elec-initial-charge": FloatTag(), - "converge-empty-states": BoolTag(), - "band-unfold": TagContainer( - linebreak_Nth_entry=3, - allow_list_representation=True, - subtags={ - "M00": IntTag(write_tagname=False, optional=False), - "M01": IntTag(write_tagname=False, optional=False), - "M02": IntTag(write_tagname=False, optional=False), - "M10": IntTag(write_tagname=False, optional=False), - "M11": IntTag(write_tagname=False, optional=False), - "M12": IntTag(write_tagname=False, optional=False), - "M20": IntTag(write_tagname=False, optional=False), - "M21": IntTag(write_tagname=False, optional=False), - "M22": IntTag(write_tagname=False, optional=False), - }, - ), - "basis": StrTag(options=["kpoint-dependent", "single"]), - "fftbox": TagContainer( - allow_list_representation=True, - subtags={ - "S0": IntTag(write_tagname=False, optional=False), - "S1": IntTag(write_tagname=False, optional=False), - "S2": IntTag(write_tagname=False, optional=False), - }, - ), - "electric-field": TagContainer( - allow_list_representation=True, - subtags={ - "Ex": IntTag(write_tagname=False, optional=False), - "Ey": IntTag(write_tagname=False, optional=False), - "Ez": IntTag(write_tagname=False, optional=False), - }, - ), - "perturb-electric-field": TagContainer( - allow_list_representation=True, - subtags={ - "Ex": IntTag(write_tagname=False, optional=False), - "Ey": IntTag(write_tagname=False, optional=False), - "Ez": IntTag(write_tagname=False, optional=False), - }, - ), - "box-potential": TagContainer( - can_repeat=True, - subtags={ - "xmin": FloatTag(write_tagname=False, optional=False), - "xmax": FloatTag(write_tagname=False, optional=False), - "ymin": FloatTag(write_tagname=False, optional=False), - "ymax": FloatTag(write_tagname=False, optional=False), - "zmin": FloatTag(write_tagname=False, optional=False), - "zmax": FloatTag(write_tagname=False, optional=False), - "Vin": FloatTag(write_tagname=False, optional=False), - "Vout": FloatTag(write_tagname=False, optional=False), - "convolve_radius": FloatTag(write_tagname=False), - }, - ), - "ionic-gaussian-potential": TagContainer( - can_repeat=True, - subtags={ - "species": StrTag(write_tagname=False, optional=False), - "U0": FloatTag(write_tagname=False, optional=False), - "sigma": FloatTag(write_tagname=False, optional=False), - "geometry": StrTag( - options=["Spherical", "Cylindrical", "Planar"], - write_tagname=False, - optional=False, - ), - }, - ), - "bulk-epsilon": TagContainer( - subtags={ - "DtotFile": StrTag(write_tagname=False, optional=False), - "Ex": FloatTag(write_tagname=False), - "Ey": FloatTag(write_tagname=False), - "Ez": FloatTag(write_tagname=False), - } - ), - "charged-defect": TagContainer( - can_repeat=True, - subtags={ - "x0": FloatTag(write_tagname=False, optional=False), - "x1": FloatTag(write_tagname=False, optional=False), - "x2": FloatTag(write_tagname=False, optional=False), - "q": FloatTag(write_tagname=False, optional=False), - "sigma": FloatTag(write_tagname=False, optional=False), - }, - ), - "charged-defect-correction": TagContainer( - subtags={ - "Slab": TagContainer( - subtags={ - "dir": StrTag( - options=["100", "010", "001"], write_tagname=False - ), - } - ), - "DtotFile": StrTag(write_tagname=False, optional=False), - "Eps": MultiformatTag( - format_options=[ - FloatTag(write_tagname=False, optional=False), - StrTag(write_tagname=False, optional=False), - ] - ), - "rMin": FloatTag(write_tagname=False, optional=False), - "rSigma": FloatTag(write_tagname=False, optional=False), - } - ), - "Cprime-params": TagContainer( - subtags={ - "dk": FloatTag(write_tagname=False), - "degeneracyThreshold": FloatTag(write_tagname=False), - "vThreshold": FloatTag(write_tagname=False), - "realSpaceTruncated": BoolTag(write_tagname=False), - } - ), - "electron-scattering": TagContainer( - multiline_tag=True, - subtags={ - "eta": FloatTag(optional=False), - "Ecut": FloatTag(), - "fCut": FloatTag(), - "omegaMax": FloatTag(), - "RPA": BoolTag(), - "dumpEpsilon": BoolTag(), - "slabResponse": BoolTag(), - "EcutTransverse": FloatTag(), - "computeRange": TagContainer( - subtags={ - "iqStart": FloatTag(write_tagname=False, - optional=False), - "iqStop": FloatTag(write_tagname=False, - optional=False), - } - ), - }, - ), - "perturb-test": BoolTag(write_value=False), - "perturb-wavevector": TagContainer( - subtags={ - "q0": FloatTag(write_tagname=False, optional=False), - "q1": FloatTag(write_tagname=False, optional=False), - "q2": FloatTag(write_tagname=False, optional=False), - } - ), - }, - "truncation": { - "coulomb-interaction": MultiformatTag( - format_options=[ - # note that the first 2 and last 2 TagContainers could be - # combined, but keep separate so there is less ambiguity on - # formatting - TagContainer( - subtags={ - "truncationType": StrTag( - options=["Periodic", "Isolated"], - write_tagname=False, - optional=False, - ) - } - ), - TagContainer( - subtags={ - "truncationType": StrTag( - options=["Spherical"], write_tagname=False, - optional=False - ), - "Rc": FloatTag(write_tagname=False), - } - ), - TagContainer( - subtags={ - "truncationType": StrTag( - options=["Slab", "Wire"], - write_tagname=False, - optional=False, - ), - "dir": StrTag( - options=["001", "010", "100"], - write_tagname=False, - optional=False, - ), - } - ), - TagContainer( - subtags={ - "truncationType": StrTag( - options=["Cylindrical"], write_tagname=False, - optional=False - ), - "dir": StrTag( - options=["001", "010", "100"], - write_tagname=False, - optional=False, - ), - "Rc": FloatTag(write_tagname=False), - } - ), - ] - ), - "coulomb-truncation-embed": TagContainer( - subtags={ - "c0": FloatTag(write_tagname=False, optional=False), - "c1": FloatTag(write_tagname=False, optional=False), - "c2": FloatTag(write_tagname=False, optional=False), - } - ), - "coulomb-truncation-ion-margin": FloatTag(), - }, - "restart": { - "initial-state": StrTag(), - "elec-initial-eigenvals": StrTag(), - "elec-initial-fillings": TagContainer( - subtags={ - "read": BoolTag(write_value=False, optional=False), - "filename": StrTag(write_tagname=False, optional=False), - "nBandsOld": IntTag(write_tagname=False), - } - ), - "wavefunction": MultiformatTag( - format_options=[ - TagContainer( - subtags={"lcao": BoolTag(write_value=False, - optional=False)} - ), - TagContainer( - subtags={"random": BoolTag(write_value=False, - optional=False)} - ), - TagContainer( - subtags={ - "read": StrTag(write_value=False, optional=False), - "nBandsOld": IntTag(write_tagname=False), - "EcutOld": FloatTag(write_tagname=False), - } - ), - TagContainer( - subtags={ - "read-rs": StrTag(write_value=False, optional=False), - "nBandsOld": IntTag(write_tagname=False), - "NxOld": IntTag(write_tagname=False), - "NyOld": IntTag(write_tagname=False), - "NzOld": IntTag(write_tagname=False), - } - ), - ] - ), - "fluid-initial-state": StrTag(), - "perturb-incommensurate-wavefunctions": TagContainer( - subtags={ - "filename": StrTag(write_tagname=False, optional=False), - "EcutOld": IntTag(write_tagname=False), - } - ), - "perturb-rhoExternal": StrTag(), - "perturb-Vexternal": StrTag(), - "fix-electron-density": StrTag(), - "fix-electron-potential": StrTag(), - "Vexternal": MultiformatTag( - format_options=[ - TagContainer( - subtags={"filename": StrTag(write_value=False, - optional=False)} - ), - TagContainer( - subtags={ - "filenameUp": StrTag(write_value=False, - optional=False), - "filenameDn": StrTag(write_tagname=False, - optional=False), - } - ), - ] - ), - "rhoExternal": TagContainer( - subtags={ - "filename": StrTag(write_tagname=False, optional=False), - "includeSelfEnergy": FloatTag(write_tagname=False), - } - ), - "slab-epsilon": TagContainer( - subtags={ - "DtotFile": StrTag(write_tagname=False, optional=False), - "sigma": FloatTag(write_tagname=False, optional=False), - "Ex": FloatTag(write_tagname=False), - "Ey": FloatTag(write_tagname=False), - "Ez": FloatTag(write_tagname=False), - } - ), - }, - "minimization": { - "lcao-params": TagContainer( - subtags={ - "nIter": IntTag(write_tagname=False), - "Ediff": FloatTag(write_tagname=False), - "smearingWidth": FloatTag(write_tagname=False), - } - ), - "elec-eigen-algo": StrTag(options=["CG", "Davidson"]), - "ionic-minimize": TagContainer( - multiline_tag=True, - subtags={ - **deepcopy(JDFTXMinimize_subtagdict), - }, - ), - "lattice-minimize": TagContainer( - multiline_tag=True, - subtags={ - **deepcopy(JDFTXMinimize_subtagdict), - }, - ), - "electronic-minimize": TagContainer( - multiline_tag=True, - subtags={ - **deepcopy(JDFTXMinimize_subtagdict), - }, - ), - "electronic-scf": TagContainer( - multiline_tag=True, - subtags={ - "energyDiffThreshold": FloatTag(), - "history": IntTag(), - "mixFraction": FloatTag(), - "nIterations": IntTag(), - "qMetric": FloatTag(), - "residualThreshold": FloatTag(), - "eigDiffThreshold": FloatTag(), - "mixedVariable": StrTag(), - "mixFractionMag": FloatTag(), - "nEigSteps": IntTag(), - "qKappa": FloatTag(), - "qKerker": FloatTag(), - "verbose": BoolTag(), - }, - ), - "fluid-minimize": TagContainer( - multiline_tag=True, - subtags={ - **deepcopy(JDFTXMinimize_subtagdict), - }, - ), - "davidson-band-ratio": FloatTag(), - "wavefunction-drag": BoolTag(), - "subspace-rotation-factor": TagContainer( - subtags={ - "factor": FloatTag(write_tagname=False, optional=False), - "adjust": BoolTag(write_tagname=False, optional=False), - } - ), - "perturb-minimize": TagContainer( - multiline_tag=True, - subtags={ - "algorithm": StrTag(options=["MINRES", "CGIMINRES"]), - "CGBypass": BoolTag(), - "nIterations": IntTag(), - "recomputeResidual": BoolTag(), - "residualDiffThreshold": FloatTag(), - "residualTol": FloatTag(), - }, - ), - }, - "fluid": { - "target-mu": TagContainer( - allow_list_representation=True, - subtags={ - "mu": FloatTag(write_tagname=False, optional=False), - "outerLoop": BoolTag(write_tagname=False), - }, - ), - "fluid": TagContainer( - subtags={ - "type": StrTag( - options=[ - "None", - "LinearPCM", - "NonlinearPCM", - "SaLSA", - "ClassicalDFT", - ], - write_tagname=False, - optional=False, - ), - "Temperature": FloatTag(write_tagname=False), - "Pressure": FloatTag(write_tagname=False), - } - ), - "fluid-solvent": MultiformatTag( - can_repeat=True, - format_options=[ - TagContainer( - subtags={ - "name": StrTag( - options=[ - "CarbonDisulfide", - "CCl4", - "CH2Cl2", - "CH3CN", - "Chlorobenzene", - "DMC", - "DMF", - "DMSO", - "EC", - "Ethanol", - "EthyleneGlycol", - "EthylEther", - "Glyme", - "H2O", - "Isobutanol", - "Methanol", - "Octanol", - "PC", - "THF", - ], - write_tagname=False, - ), - "concentration": FloatTag(write_tagname=False), - "functional": StrTag( - options=[ - "BondedVoids", - "FittedCorrelations", - "MeanFieldLJ", - "ScalarEOS", - ], - write_tagname=False, - ), - **deepcopy(JDFTXFluid_subtagdict), - } - ), - TagContainer( - subtags={ - "name": StrTag( - options=[ - "CarbonDisulfide", - "CCl4", - "CH2Cl2", - "CH3CN", - "Chlorobenzene", - "DMC", - "DMF", - "DMSO", - "EC", - "Ethanol", - "EthyleneGlycol", - "EthylEther", - "Glyme", - "H2O", - "Isobutanol", - "Methanol", - "Octanol", - "PC", - "THF", - ], - write_tagname=False, - ), - "concentration": StrTag(options=["bulk"], - write_tagname=False), - "functional": StrTag( - options=[ - "BondedVoids", - "FittedCorrelations", - "MeanFieldLJ", - "ScalarEOS", - ], - write_tagname=False, - ), - **deepcopy(JDFTXFluid_subtagdict), - } - ), - ], - ), - "fluid-anion": TagContainer( - subtags={ - "name": StrTag( - options=["Cl-", "ClO4-", "F-"], write_tagname=False, - optional=False - ), - "concentration": FloatTag(write_tagname=False, optional=False), - "functional": StrTag( - options=[ - "BondedVoids", - "FittedCorrelations", - "MeanFieldLJ", - "ScalarEOS", - ], - write_tagname=False, - ), - **deepcopy(JDFTXFluid_subtagdict), - } - ), - "fluid-cation": TagContainer( - subtags={ - "name": StrTag( - options=["K+", "Na+"], write_tagname=False, optional=False - ), - "concentration": FloatTag(write_tagname=False, optional=False), - "functional": StrTag( - options=[ - "BondedVoids", - "FittedCorrelations", - "MeanFieldLJ", - "ScalarEOS", - ], - write_tagname=False, - ), - **deepcopy(JDFTXFluid_subtagdict), - } - ), - "fluid-dielectric-constant": TagContainer( - subtags={ - "epsBulkOverride": FloatTag(write_tagname=False), - "epsInfOverride": FloatTag(write_tagname=False), - } - ), - "fluid-dielectric-tensor": TagContainer( - subtags={ - "epsBulkXX": FloatTag(write_tagname=False, optional=False), - "epsBulkYY": FloatTag(write_tagname=False, optional=False), - "epsBulkZZ": FloatTag(write_tagname=False, optional=False), - } - ), - "fluid-ex-corr": TagContainer( - subtags={ - "kinetic": StrTag( - write_tagname=False, optional=False - ), # TODO: add options from: - # https://jdftx.org/CommandFluidExCorr.html - "exchange-correlation": StrTag( - write_tagname=False - ), # TODO: add same options as elec-ex-corr - } - ), - "fluid-mixing-functional": TagContainer( - can_repeat=True, - subtags={ - "fluid1": StrTag( - options=[ - "CCl4", - "CH3CN", - "CHCl3", - "Cl-", - "ClO4-", - "CustomAnion", - "CustomCation", - "F-", - "H2O", - "Na(H2O)4+", - "Na+", - ], - write_tagname=False, - optional=False, - ), - "fluid2": StrTag( - options=[ - "CCl4", - "CH3CN", - "CHCl3", - "Cl-", - "ClO4-", - "CustomAnion", - "CustomCation", - "F-", - "H2O", - "Na(H2O)4+", - "Na+", - ], - write_tagname=False, - optional=False, - ), - "energyScale": FloatTag(write_tagname=False, optional=False), - "lengthScale": FloatTag(write_tagname=False), - "FMixType": StrTag( - options=["LJPotential", "GaussianKernel"], - write_tagname=False - ), - }, - ), - "fluid-vdwScale": FloatTag(), - "fluid-gummel-loop": TagContainer( - subtags={ - "maxIterations": IntTag(write_tagname=False, optional=False), - "Atol": FloatTag(write_tagname=False, optional=False), - } - ), - "fluid-solve-frequency": StrTag(options=["Default", "Gummel", "Inner"]), - "fluid-site-params": TagContainer( - multiline_tag=True, - can_repeat=True, - subtags={ - "component": StrTag( - options=[ - "CCl4", - "CH3CN", - "CHCl3", - "Cl-", - "ClO4-", - "CustomAnion", - "CustomCation", - "F-", - "H2O", - "Na(H2O)4+", - "Na+", - ], - optional=False, - ), - "siteName": StrTag(optional=False), - "aElec": FloatTag(), - "alpha": FloatTag(), - "aPol": FloatTag(), - "elecFilename": StrTag(), - "elecFilenameG": StrTag(), - "rcElec": FloatTag(), - "Rhs": FloatTag(), - "sigmaElec": FloatTag(), - "sigmaNuc": FloatTag(), - "Zelec": FloatTag(), - "Znuc": FloatTag(), - }, - ), - "pcm-variant": StrTag( - options=[ - "CANDLE", - "CANON", - "FixedCavity", - "GLSSA13", - "LA12", - "SCCS_anion", - "SCCS_cation", - "SCCS_g03", - "SCCS_g03beta", - "SCCS_g03p", - "SCCS_g03pbeta", - "SCCS_g09", - "SCCS_g09beta", - "SGA13", - "SoftSphere", - ] - ), - "pcm-nonlinear-scf": TagContainer( - multiline_tag=True, - subtags={ - "energyDiffThreshold": FloatTag(), - "history": IntTag(), - "mixFraction": FloatTag(), - "nIterations": IntTag(), - "qMetric": FloatTag(), - "residualThreshold": FloatTag(), - }, - ), - "pcm-params": TagContainer( - multiline_tag=True, - subtags={ - "cavityFile": StrTag(), - "cavityPressure": FloatTag(), - "cavityScale": FloatTag(), - "cavityTension": FloatTag(), - "eta_wDiel": FloatTag(), - "ionSpacing": FloatTag(), - "lMax": FloatTag(), - "nc": FloatTag(), - "pCavity": FloatTag(), - "rhoDelta": FloatTag(), - "rhoMax": FloatTag(), - "rhoMin": FloatTag(), - "screenOverride": FloatTag(), - "sigma": FloatTag(), - "sqrtC6eff": FloatTag(), - "Zcenter": FloatTag(), - "zMask0": FloatTag(), - "zMaskH": FloatTag(), - "zMaskIonH": FloatTag(), - "zMaskSigma": FloatTag(), - "Ztot": FloatTag(), - }, - ), - }, - "dynamics": { - "vibrations": TagContainer( - subtags={ - "dr": FloatTag(), - "centralDiff": BoolTag(), - "useConstraints": BoolTag(), - "translationSym": BoolTag(), - "rotationSym": BoolTag(), - "omegaMin": FloatTag(), - "T": FloatTag(), - "omegaResolution": FloatTag(), - } - ), - "barostat-velocity": TagContainer( - subtags={ - "v1": FloatTag(write_tagname=False, optional=False), - "v2": FloatTag(write_tagname=False, optional=False), - "v3": FloatTag(write_tagname=False, optional=False), - "v4": FloatTag(write_tagname=False, optional=False), - "v5": FloatTag(write_tagname=False, optional=False), - "v6": FloatTag(write_tagname=False, optional=False), - "v7": FloatTag(write_tagname=False, optional=False), - "v8": FloatTag(write_tagname=False, optional=False), - "v9": FloatTag(write_tagname=False, optional=False), - } - ), - "thermostat-velocity": TagContainer( - subtags={ - "v1": FloatTag(write_tagname=False, optional=False), - "v2": FloatTag(write_tagname=False, optional=False), - "v3": FloatTag(write_tagname=False, optional=False), - } - ), - "ionic-dynamics": TagContainer( - multiline_tag=True, - subtags={ - "B0": FloatTag(), - "chainLengthP": FloatTag(), - "chainLengthT": FloatTag(), - "dt": FloatTag(), - "nSteps": IntTag(), - "P0": FloatTag(), # can accept numpy.nan - "statMethod": StrTag(options=["Berendsen", "None", "NoseHoover"]), - "stress0": TagContainer( # can accept numpy.nan - subtags={ - "xx": FloatTag(write_tagname=False, optional=False), - "yy": FloatTag(write_tagname=False, optional=False), - "zz": FloatTag(write_tagname=False, optional=False), - "yz": FloatTag(write_tagname=False, optional=False), - "zx": FloatTag(write_tagname=False, optional=False), - "xy": FloatTag(write_tagname=False, optional=False), - } - ), - "T0": FloatTag(), - "tDampP": FloatTag(), - "tDampT": FloatTag(), - }, - ), - }, - "export": { - "dump-name": StrTag(), - "dump-interval": TagContainer( - can_repeat=True, - subtags={ - "freq": StrTag( - options=["Ionic", "Electronic", "Fluid", "Gummel"], - write_tagname=False, - optional=False, - ), - "var": IntTag(write_tagname=False, optional=False), - }, - ), - "dump-only": BoolTag(write_value=False), - "band-projection-params": TagContainer( - subtags={ - "ortho": BoolTag(write_tagname=False, optional=False), - "norm": BoolTag(write_tagname=False, optional=False), - } - ), - "density-of-states": TagContainer( - multiline_tag=True, - subtags={ - "Total": BoolTag(write_value=False), - "Slice": TagContainer( - can_repeat=True, - subtags={ - "c0": FloatTag(write_tagname=False, optional=False), - "c1": FloatTag(write_tagname=False, optional=False), - "c2": FloatTag(write_tagname=False, optional=False), - "r": FloatTag(write_tagname=False, optional=False), - "i0": FloatTag(write_tagname=False, optional=False), - "i1": FloatTag(write_tagname=False, optional=False), - "i2": FloatTag(write_tagname=False, optional=False), - }, - ), - "Sphere": TagContainer( - can_repeat=True, - subtags={ - "c0": FloatTag(write_tagname=False, optional=False), - "c1": FloatTag(write_tagname=False, optional=False), - "c2": FloatTag(write_tagname=False, optional=False), - "r": FloatTag(write_tagname=False, optional=False), - }, - ), - "AtomSlice": TagContainer( - can_repeat=True, - subtags={ - "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, - optional=False), - "r": FloatTag(write_tagname=False, optional=False), - "i0": FloatTag(write_tagname=False, optional=False), - "i1": FloatTag(write_tagname=False, optional=False), - "i2": FloatTag(write_tagname=False, optional=False), - }, - ), - "AtomSphere": TagContainer( - can_repeat=True, - subtags={ - "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, - optional=False), - "r": FloatTag(write_tagname=False, optional=False), - }, - ), - "File": StrTag(), - "Orbital": TagContainer( - can_repeat=True, - subtags={ - "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, - optional=False), - "orbDesc": StrTag(write_tagname=False, optional=False), - }, - ), - "OrthoOrbital": TagContainer( - can_repeat=True, - subtags={ - "species": StrTag(write_tagname=False, optional=False), - "atomIndex": IntTag(write_tagname=False, - optional=False), - "orbDesc": StrTag(write_tagname=False, optional=False), - }, - ), - "Etol": FloatTag(), - "Esigma": FloatTag(), - "EigsOverride": StrTag(), - "Occupied": BoolTag(write_value=False), - "Complete": BoolTag(write_value=False), - "SpinProjected": TagContainer( - can_repeat=True, - subtags={ - "theta": FloatTag(write_tagname=False, optional=False), - "phi": FloatTag(write_tagname=False, optional=False), - }, - ), - "SpinTotal": BoolTag(write_value=False), - }, - ), - "dump-Eresolved-density": TagContainer( - subtags={ - "Emin": FloatTag(write_tagname=False, optional=False), - "Emax": FloatTag(write_tagname=False, optional=False), - } - ), - "dump-fermi-density": MultiformatTag( - can_repeat=True, - format_options=[ - BoolTag(write_value=False), - FloatTag(), - ], - ), - "bgw-params": TagContainer( - multiline_tag=True, - subtags={ - "nBandsDense": IntTag(), - "nBandsV": IntTag(), - "blockSize": IntTag(), - "clusterSize": IntTag(), - "Ecut_rALDA": FloatTag(), - "EcutChiFluid": FloatTag(), - "rpaExx": BoolTag(), - "saveVxc": BoolTag(), - "saveVxx": BoolTag(), - "offDiagV": BoolTag(), - "elecOnly": BoolTag(), - "freqBroaden_eV": FloatTag(), - "freqNimag": IntTag(), - "freqPlasma": FloatTag(), - "freqReMax_eV": FloatTag(), - "freqReStep_eV": FloatTag(), - "kernelSym_rALDA": BoolTag(), - "kFcut_rALDA": FloatTag(), - "q0": TagContainer( - subtags={ - "q0x": FloatTag(write_tagname=False, optional=False), - "q0y": FloatTag(write_tagname=False, optional=False), - "q0z": FloatTag(write_tagname=False, optional=False), - } - ), - }, - ), - "forces-output-coords": StrTag( - options=["Cartesian", "Contravariant", "Lattice", "Positions"] - ), - "polarizability": TagContainer( - subtags={ - "eigenBasis": StrTag( - options=["External", "NonInteracting", "Total"], - write_tagname=False, - optional=False, - ), - "Ecut": FloatTag(write_tagname=False), - "nEigs": IntTag(write_tagname=False), - } - ), - "polarizability-kdiff": TagContainer( - subtags={ - "dk0": FloatTag(write_tagname=False, optional=False), - "dk1": FloatTag(write_tagname=False, optional=False), - "dk2": FloatTag(write_tagname=False, optional=False), - "dkFilenamePattern": StrTag(write_tagname=False), - } - ), - "potential-subtraction": BoolTag(), - }, - "misc": { - "debug": StrTag( - options=[ - "Ecomponents", - "EigsFillings", - "Fluid", - "Forces", - "KpointsBasis", - "MuSearch", - "Symmetries", - ], - can_repeat=True, - ), - "pcm-nonlinear-debug": TagContainer( - subtags={ - "linearDielectric": BoolTag(write_tagname=False, - optional=False), - "linearScreening": BoolTag(write_tagname=False, - optional=False), - } - ), - }, -} - - -def get_dump_tag_container(): - subtags = {} - for freq in JDFTXDumpFreqOptions: - subsubtags = {} - for var in JDFTXDumpVarOptions: - subsubtags[var] = BoolTag(write_value=False) - subtags[freq] = BoolTagContainer( - subtags=subsubtags, write_tagname=True, can_repeat=True - ) - dump_tag_container = DumpTagContainer( - subtags=subtags, write_tagname=True, can_repeat=True - ) - - return dump_tag_container - - -MASTER_TAG_LIST["export"]["dump"] = get_dump_tag_container() - - -__PHONON_TAGS__ = ["phonon"] -__WANNIER_TAGS__ = [ - "wannier", - "wannier-center-pinned", - "wannier-dump-name", - "wannier-initial-state", - "wannier-minimize", - "defect-supercell", -] -__TAG_LIST__ = [ - tag for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group] -] -__TAG_GROUPS__ = { - tag: group for group in MASTER_TAG_LIST for tag in MASTER_TAG_LIST[group] -} - - -def get_tag_object(tag): - return MASTER_TAG_LIST[__TAG_GROUPS__[tag]][tag] diff --git a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py b/src/atomate2/jdftx/io/jdftxinfile_ref_options.py deleted file mode 100644 index 1984eda8b2..0000000000 --- a/src/atomate2/jdftx/io/jdftxinfile_ref_options.py +++ /dev/null @@ -1,666 +0,0 @@ -from pymatgen.io.jdftx.generic_tags import BoolTag, FloatTag, IntTag, StrTag, TagContainer - - -func_options = [ - "gga", # Perdew-Burke-Ernzerhof GGA - "gga-PBE", # Perdew-Burke-Ernzerhof GGA - "gga-PBEsol", # Perdew-Burke-Ernzerhof GGA reparametrized for solids - "gga-PW91", # Perdew-Wang GGA - "Hartree-Fock", # Full exact exchange with no correlation - # "hyb-HSE06", # HSE06 'wPBEh' hybrid with 1/4 screened exact exchange - # ^ Commented out due to bug in JDFTx, use (hyb-gga-HSE06) instead - "hyb-HSE12", # Reparametrized screened exchange functional for accuracy (w=0.185 A^-1 and a=0.313) - "hyb-HSE12s", # Reparametrized screened exchange functional for k-point convergence (w=0.408 A^-1 and a=0.425) - "hyb-PBE0", # Hybrid PBE with 1/4 exact exchange - "lda", # Perdew-Zunger LDA - "lda-PW", # Perdew-Wang LDA - "lda-PW-prec", # Perdew-Wang LDA with extended precision (used by PBE) - "lda-PZ", # Perdew-Zunger LDA - "lda-Teter", # Teter93 LSDA - "lda-VWN", # Vosko-Wilk-Nusair LDA - "mgga-revTPSS", # revised Tao-Perdew-Staroverov-Scuseria meta GGA - "mgga-TPSS", # Tao-Perdew-Staroverov-Scuseria meta GGA - "orb-GLLBsc", # Orbital-dependent GLLB-sc potential (no total energy) - "pot-LB94" # van Leeuwen-Baerends model potential (no total energy) -] - -func_x_options = [ - "gga-x-2d-b86", # Becke 86 in 2D - "gga-x-2d-b86-mgc", # Becke 86 with modified gradient correction for 2D - "gga-x-2d-b88", # Becke 88 in 2D - "gga-x-2d-pbe", # Perdew, Burke & Ernzerhof in 2D - "gga-x-airy", # Constantin et al based on the Airy gas - "gga-x-ak13", # Armiento & Kuemmel 2013 - "gga-x-am05", # Armiento & Mattsson 05 - "gga-x-apbe", # mu fixed from the semiclassical neutral atom - "gga-x-b86", # Becke 86 - "gga-x-b86-mgc", # Becke 86 with modified gradient correction - "gga-x-b86-r", # Revised Becke 86 with modified gradient correction - "gga-x-b88", # Becke 88 - "gga-x-b88-6311g", # Becke 88 reoptimized with the 6-311G** basis set - "gga-x-b88m", # Becke 88 reoptimized to be used with tau1 - "gga-x-bayesian", # Bayesian best fit for the enhancement factor - "gga-x-bcgp", # Burke, Cancio, Gould, and Pittalis - "gga-x-beefvdw", # BEEF-vdW exchange - "gga-x-bpccac", # BPCCAC (GRAC for the energy) - "gga-x-c09x", # C09x to be used with the VdW of Rutgers-Chalmers - "gga-x-cap", # Correct Asymptotic Potential - "gga-x-chachiyo", # Chachiyo exchange - "gga-x-dk87-r1", # dePristo & Kress 87 version R1 - "gga-x-dk87-r2", # dePristo & Kress 87 version R2 - "gga-x-eb88", # Non-empirical (excogitated) B88 functional of Becke and Elliott - "gga-x-ecmv92", # Engel, Chevary, Macdonald and Vosko - "gga-x-ev93", # Engel and Vosko - "gga-x-fd-lb94", # Functional derivative recovered from the stray LB94 potential - "gga-x-fd-revlb94", # Revised FD_LB94 - "gga-x-ft97-a", # Filatov & Thiel 97 (version A) - "gga-x-ft97-b", # Filatov & Thiel 97 (version B) - "gga-x-g96", # Gill 96 - "gga-x-gam", # Minnesota GAM exhange functional - "gga-x-gg99", # Gilbert and Gill 1999 - "gga-x-hcth-a", # HCTH-A - "gga-x-herman", # Herman Xalphabeta GGA - "gga-x-hjs-b88", # HJS screened exchange B88 version - "gga-x-hjs-b88-v2", # HJS screened exchange B88 corrected version - "gga-x-hjs-b97x", # HJS screened exchange B97x version - "gga-x-hjs-pbe", # HJS screened exchange PBE version - "gga-x-hjs-pbe-sol", # HJS screened exchange PBE_SOL version - "gga-x-htbs", # Haas, Tran, Blaha, and Schwarz - "gga-x-ityh", # Short-range recipe for B88 functional - erf - "gga-x-ityh-optx", # Short-range recipe for OPTX functional - "gga-x-ityh-pbe", # Short-range recipe for PBE functional - "gga-x-kgg99", # Gilbert and Gill 1999 (mixed) - "gga-x-kt1", # Exchange part of Keal and Tozer version 1 - "gga-x-lag", # Local Airy Gas - "gga-x-lambda-ch-n", # lambda_CH(N) version of PBE - "gga-x-lambda-lo-n", # lambda_LO(N) version of PBE - "gga-x-lambda-oc2-n", # lambda_OC2(N) version of PBE - "gga-x-lb", # van Leeuwen & Baerends - "gga-x-lbm", # van Leeuwen & Baerends modified - "gga-x-lg93", # Lacks & Gordon 93 - "gga-x-lspbe", # lsPBE, a PW91-like modification of PBE exchange - "gga-x-lsrpbe", # lsRPBE, a PW91-like modification of RPBE - "gga-x-lv-rpw86", # Berland and Hyldgaard - "gga-x-mb88", # Modified Becke 88 for proton transfer - "gga-x-mpbe", # Adamo & Barone modification to PBE - "gga-x-mpw91", # mPW91 of Adamo & Barone - "gga-x-n12", # Minnesota N12 exchange functional - "gga-x-ncap", # Nearly correct asymptotic potential - "gga-x-ncapr", # Nearly correct asymptotic potential revised - "gga-x-ol2", # Exchange form based on Ou-Yang and Levy v.2 - "gga-x-optb86b-vdw", # Becke 86 reoptimized for use with vdW functional of Dion et al - "gga-x-optb88-vdw", # opt-Becke 88 for vdW - "gga-x-optpbe-vdw", # Reparametrized PBE for vdW - "gga-x-optx", # Handy & Cohen OPTX 01 - "gga-x-pbe", # Perdew, Burke & Ernzerhof - "gga-x-pbe-gaussian", # Perdew, Burke & Ernzerhof with parameter values used in Gaussian - "gga-x-pbe-jsjr", # Reparametrized PBE by Pedroza, Silva & Capelle - "gga-x-pbe-mod", # Perdew, Burke & Ernzerhof with less precise value for beta - "gga-x-pbe-mol", # Reparametrized PBE by del Campo, Gazquez, Trickey & Vela - "gga-x-pbe-r", # Revised PBE from Zhang & Yang - "gga-x-pbe-sol", # Perdew, Burke & Ernzerhof SOL - "gga-x-pbe-tca", # PBE revised by Tognetti et al - "gga-x-pbea", # Madsen 07 - "gga-x-pbefe", # PBE for formation energies - "gga-x-pbeint", # PBE for hybrid interfaces - "gga-x-pbek1-vdw", # Reparametrized PBE for vdW - "gga-x-pbepow", # PBE power - "gga-x-pbetrans", # Gradient-regulated connection-based correction for the PBE exchange - "gga-x-pw86", # Perdew & Wang 86 - "gga-x-pw91", # Perdew & Wang 91 - "gga-x-pw91-mod", # PW91, alternate version with more digits - "gga-x-q1d", # Functional for quasi-1D systems - "gga-x-q2d", # Chiodo et al - "gga-x-revssb-d", # Revised Swart, Sola and Bickelhaupt dispersion - "gga-x-rge2", # Regularized PBE - "gga-x-rpbe", # Hammer, Hansen, and Norskov - "gga-x-rpw86", # Refitted Perdew & Wang 86 - "gga-x-s12g", # Swart 2012 GGA exchange - "gga-x-sfat", # Short-range recipe for B88 functional - Yukawa - "gga-x-sfat-pbe", # Short-range recipe for PBE functional - Yukawa - "gga-x-sg4", # Semiclassical GGA at fourth order - "gga-x-sogga", # Second-order generalized gradient approximation - "gga-x-sogga11", # Second-order generalized gradient approximation 2011 - "gga-x-ssb", # Swart, Sola and Bickelhaupt - "gga-x-ssb-d", # Swart, Sola and Bickelhaupt dispersion - "gga-x-ssb-sw", # Swart, Sola and Bickelhaupt correction to PBE - "gga-x-vmt-ge", # Vela, Medel, and Trickey with mu = mu_GE - "gga-x-vmt-pbe", # Vela, Medel, and Trickey with mu = mu_PBE -] - -func_c_options = [ - "c-none", # no correlation - "gga-c-acgga", # acGGA, asymptotically corrected GGA correlation - "gga-c-acggap", # acGGA+, asymptotically corrected GGA correlation+ - "gga-c-am05", # Armiento & Mattsson 05 - "gga-c-apbe", # mu fixed from the semiclassical neutral atom - "gga-c-bmk", # Boese-Martin correlation for kinetics - "gga-c-ccdf", # ccDF: coupled-cluster motivated density functional - "gga-c-chachiyo", # Chachiyo simple GGA correlation - "gga-c-cs1", # A dynamical correlation functional - "gga-c-ft97", # Filatov & Thiel correlation - "gga-c-gam", # Minnesota GAM correlation functional - "gga-c-gapc", # GapC - "gga-c-gaploc", # Gaploc - "gga-c-hcth-a", # HCTH-A - "gga-c-lm", # Langreth & Mehl - "gga-c-lyp", # Lee, Yang & Parr - "gga-c-lypr", # Short-range LYP by Ai, Fang, and Su - "gga-c-mggac", # beta fitted to LC20 to be used with MGGAC - "gga-c-n12", # Minnesota N12 correlation functional - "gga-c-n12-sx", # Minnesota N12-SX correlation functional - "gga-c-op-b88", # one-parameter progressive functional (B88 version) - "gga-c-op-g96", # one-parameter progressive functional (G96 version) - "gga-c-op-pbe", # one-parameter progressive functional (PBE version) - "gga-c-op-pw91", # one-parameter progressive functional (PW91 version) - "gga-c-op-xalpha", # one-parameter progressive functional (Xalpha version) - "gga-c-optc", # Optimized correlation functional of Cohen and Handy - "gga-c-p86", # Perdew 86 - "gga-c-p86-ft", # Perdew 86 with more accurate value for ftilde - "gga-c-p86vwn", # Perdew 86 based on VWN5 correlation - "gga-c-p86vwn-ft", # Perdew 86 based on VWN5 correlation, with more accurate value for ftilde - "gga-c-pbe", # Perdew, Burke & Ernzerhof - "gga-c-pbe-gaussian", # Perdew, Burke & Ernzerhof with parameters from Gaussian - "gga-c-pbe-jrgx", # Reparametrized PBE by Pedroza, Silva & Capelle - "gga-c-pbe-mol", # Reparametrized PBE by del Campo, Gazquez, Trickey & Vela - "gga-c-pbe-sol", # Perdew, Burke & Ernzerhof SOL - "gga-c-pbe-vwn", # Perdew, Burke & Ernzerhof based on VWN correlation - "gga-c-pbefe", # PBE for formation energies - "gga-c-pbeint", # PBE for hybrid interfaces - "gga-c-pbeloc", # Semilocal dynamical correlation - "gga-c-pw91", # Perdew & Wang 91 - "gga-c-q2d", # Chiodo et al - "gga-c-regtpss", # regularized TPSS correlation - "gga-c-revtca", # Tognetti, Cortona, Adamo (revised) - "gga-c-rge2", # Regularized PBE - "gga-c-scan-e0", # GGA component of SCAN - "gga-c-sg4", # Semiclassical GGA at fourth order - "gga-c-sogga11", # Second-order generalized gradient approximation 2011 - "gga-c-sogga11-x", # To be used with HYB_GGA_X_SOGGA11_X - "gga-c-spbe", # PBE correlation to be used with the SSB exchange - "gga-c-tau-hcth", # correlation part of tau-hcth - "gga-c-tca", # Tognetti, Cortona, Adamo - "gga-c-tm-lyp", # Takkar and McCarthy reparametrization - "gga-c-tm-pbe", # Thakkar and McCarthy reparametrization - "gga-c-w94", # Wilson 94 (Eq. 25) - "gga-c-wi", # Wilson & Ivanov - "gga-c-wi0", # Wilson & Ivanov initial version - "gga-c-wl", # Wilson & Levy - "gga-c-xpbe", # Extended PBE by Xu & Goddard III - "gga-c-zpbeint", # spin-dependent gradient correction to PBEint - "gga-c-zpbesol", # spin-dependent gradient correction to PBEsol - "gga-c-zvpbeint", # another spin-dependent correction to PBEint - "gga-c-zvpbeloc", # PBEloc variation with enhanced compatibility with exact exchange - "gga-c-zvpbesol", # another spin-dependent correction to PBEsol - "lda-c-1d-csc", # Casula, Sorella & Senatore - "lda-c-1d-loos", # P-F Loos correlation LDA - "lda-c-2d-amgb", # AMGB (for 2D systems) - "lda-c-2d-prm", # PRM (for 2D systems) - "lda-c-br78", # Brual & Rothstein 78 - "lda-c-chachiyo", # Chachiyo simple 2 parameter correlation - "lda-c-chachiyo-mod", # Chachiyo simple 2 parameter correlation with modified spin scaling - "lda-c-gk72", # Gordon and Kim 1972 - "lda-c-gl", # Gunnarson & Lundqvist - "lda-c-gombas", # Gombas - "lda-c-hl", # Hedin & Lundqvist - "lda-c-karasiev", # Karasiev reparameterization of Chachiyo - "lda-c-karasiev-mod", # Karasiev reparameterization of Chachiyo - "lda-c-lp96", # Liu-Parr correlation - "lda-c-mcweeny", # McWeeny 76 - "lda-c-ml1", # Modified LSD (version 1) of Proynov and Salahub - "lda-c-ml2", # Modified LSD (version 2) of Proynov and Salahub - "lda-c-ob-pw", # Ortiz & Ballone (PW parametrization) - "lda-c-ob-pz", # Ortiz & Ballone (PZ parametrization) - "lda-c-ow", # Optimized Wigner - "lda-c-ow-lyp", # Wigner with corresponding LYP parameters - "lda-c-pk09", # Proynov and Kong 2009 - "lda-c-pmgb06", # Long-range LDA correlation functional - "lda-c-pw", # Perdew & Wang - "lda-c-pw-mod", # Perdew & Wang (modified) - "lda-c-pw-rpa", # Perdew & Wang (fit to the RPA energy) - "lda-c-pz", # Perdew & Zunger - "lda-c-pz-mod", # Perdew & Zunger (Modified) - "lda-c-rc04", # Ragot-Cortona - "lda-c-rpa", # Random Phase Approximation (RPA) - "lda-c-rpw92", # Ruggeri, Rios, and Alavi restricted fit - "lda-c-upw92", # Ruggeri, Rios, and Alavi unrestricted fit - "lda-c-vbh", # von Barth & Hedin - "lda-c-vwn", # Vosko, Wilk & Nusair (VWN5) - "lda-c-vwn-1", # Vosko, Wilk & Nusair (VWN1) - "lda-c-vwn-2", # Vosko, Wilk & Nusair (VWN2) - "lda-c-vwn-3", # Vosko, Wilk & Nusair (VWN3) - "lda-c-vwn-4", # Vosko, Wilk & Nusair (VWN4) - "lda-c-vwn-rpa", # Vosko, Wilk & Nusair (VWN5_RPA) - "lda-c-w20", # Xie, Wu, and Zhao interpolation ansatz without fitting parameters - "lda-c-wigner", # Wigner - "lda-c-xalpha", # Slater's Xalpha - "mgga-c-b88", # Meta-GGA correlation by Becke - "mgga-c-b94", # Becke 1994 meta-GGA correlation - "mgga-c-bc95", # Becke correlation 95 - "mgga-c-cc", # Self-interaction corrected correlation functional by Schmidt et al - "mgga-c-ccalda", # Iso-orbital corrected LDA correlation by Lebeda et al - "mgga-c-cs", # Colle and Salvetti - "mgga-c-dldf", # Dispersionless Density Functional - "mgga-c-hltapw", # Half-and-half meta-LDAized PW correlation by Lehtola and Marques - "mgga-c-kcis", # Krieger, Chen, Iafrate, and Savin - "mgga-c-kcisk", # Krieger, Chen, and Kurth - "mgga-c-m05", # Minnesota M05 correlation functional - "mgga-c-m05-2x", # Minnesota M05-2X correlation functional - "mgga-c-m06", # Minnesota M06 correlation functional - "mgga-c-m06-2x", # Minnesota M06-2X correlation functional - "mgga-c-m06-hf", # Minnesota M06-HF correlation functional - "mgga-c-m06-l", # Minnesota M06-L correlation functional - "mgga-c-m06-sx", # Minnesota M06-SX correlation functional - "mgga-c-m08-hx", # Minnesota M08 correlation functional - "mgga-c-m08-so", # Minnesota M08-SO correlation functional - "mgga-c-m11", # Minnesota M11 correlation functional - "mgga-c-m11-l", # Minnesota M11-L correlation functional - "mgga-c-mn12-l", # Minnesota MN12-L correlation functional - "mgga-c-mn12-sx", # Minnesota MN12-SX correlation functional - "mgga-c-mn15", # Minnesota MN15 correlation functional - "mgga-c-mn15-l", # Minnesota MN15-L correlation functional - "mgga-c-pkzb", # Perdew, Kurth, Zupan, and Blaha - "mgga-c-r2scan", # Re-regularized SCAN correlation by Furness et al - "mgga-c-r2scan01", # Re-regularized SCAN correlation with larger value for eta - "mgga-c-r2scanl", # Deorbitalized re-regularized SCAN (r2SCAN-L) correlation - "mgga-c-revm06", # Revised Minnesota M06 correlation functional - "mgga-c-revm06-l", # Minnesota revM06-L correlation functional - "mgga-c-revm11", # Revised Minnesota M11 correlation functional - "mgga-c-revscan", # revised SCAN - "mgga-c-revscan-vv10", # REVSCAN + VV10 correlation - "mgga-c-revtm", # revised Tao and Mo 2016 exchange - "mgga-c-revtpss", # revised TPSS correlation - "mgga-c-rmggac", # Revised correlation energy for MGGAC exchange functional - "mgga-c-rppscan", # r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior - "mgga-c-rregtm", # Revised regTM correlation by Jana et al - "mgga-c-rscan", # Regularized SCAN correlation by Bartok and Yates - "mgga-c-scan", # SCAN correlation of Sun, Ruzsinszky, and Perdew - "mgga-c-scan-rvv10", # SCAN + rVV10 correlation - "mgga-c-scan-vv10", # SCAN + VV10 correlation - "mgga-c-scanl", # Deorbitalized SCAN (SCAN-L) correlation - "mgga-c-scanl-rvv10", # SCAN-L + rVV10 correlation - "mgga-c-scanl-vv10", # SCAN-L + VV10 correlation - "mgga-c-tm", # Tao and Mo 2016 correlation - "mgga-c-tpss", # Tao, Perdew, Staroverov & Scuseria - "mgga-c-tpss-gaussian", # Tao, Perdew, Staroverov & Scuseria with parameters from Gaussian - "mgga-c-tpssloc", # Semilocal dynamical correlation - "mgga-c-vsxc", # VSXC (correlation part) -] - - -func_xc_options = [ - "gga-b97-3c", # Becke 97-3c by Grimme et. al. - "gga-b97-d", # Becke 97-D - "gga-b97-gga1", # Becke 97 GGA-1 - "gga-beefvdw", # BEEF-vdW exchange-correlation - "gga-edf1", # EDF1 - "gga-hcth-120", # HCTH/120 - "gga-hcth-147", # HCTH/147 - "gga-hcth-407", # HCTH/407 - "gga-hcth-407p", # HCTH/407+ - "gga-hcth-93", # HCTH/93 - "gga-hcth-p14", # HCTH p=1/4 - "gga-hcth-p76", # HCTH p=7/6 - "gga-hle16", # High local exchange 2016 - "gga-kt1", # Keal and Tozer, version 1 - "gga-kt2", # Keal and Tozer, version 2 - "gga-kt3", # Keal and Tozer, version 3 - "gga-mohlyp", # Functional for organometallic chemistry - "gga-mohlyp2", # Functional for barrier heights - "gga-mpwlyp1w", # mPWLYP1w - "gga-ncap", # NCAP exchange + P86 correlation - "gga-oblyp-d", # oBLYP-D functional of Goerigk and Grimme - "gga-opbe-d", # oPBE-D functional of Goerigk and Grimme - "gga-opwlyp-d", # oPWLYP-D functional of Goerigk and Grimme - "gga-pbe1w", # PBE1W - "gga-pbelyp1w", # PBELYP1W - "gga-th-fc", # Tozer and Handy v. FC - "gga-th-fcfo", # Tozer and Handy v. FCFO - "gga-th-fco", # Tozer and Handy v. FCO - "gga-th-fl", # Tozer and Handy v. FL - "gga-th1", # Tozer and Handy v. 1 - "gga-th2", # Tozer and Handy v. 2 - "gga-th3", # Tozer and Handy v. 3 - "gga-th4", # Tozer and Handy v. 4 - "gga-vv10", # Vydrov and Van Voorhis - "gga-xlyp", # XLYP - "hyb-gga-apbe0", # Hybrid based on APBE - "hyb-gga-apf", # APF hybrid functional - "hyb-gga-b1lyp", # B1LYP - "hyb-gga-b1pw91", # B1PW91 - "hyb-gga-b1wc", # B1WC - "hyb-gga-b3lyp", # B3LYP - "hyb-gga-b3lyp-mcm1", # B3LYP-MCM1 - "hyb-gga-b3lyp-mcm2", # B3LYP-MCM2 - "hyb-gga-b3lyp3", # B3LYP with VWN functional 3 instead of RPA - "hyb-gga-b3lyp5", # B3LYP with VWN functional 5 instead of RPA - "hyb-gga-b3lyps", # B3LYP* - "hyb-gga-b3p86", # B3P86 - "hyb-gga-b3p86-nwchem", # B3P86, NWChem version - "hyb-gga-b3pw91", # The original (ACM, B3PW91) hybrid of Becke - "hyb-gga-b5050lyp", # B5050LYP - "hyb-gga-b97", # Becke 97 - "hyb-gga-b97-1", # Becke 97-1 - "hyb-gga-b97-1p", # Version of B97 by Cohen and Handy - "hyb-gga-b97-2", # Becke 97-2 - "hyb-gga-b97-3", # Becke 97-3 - "hyb-gga-b97-k", # Boese-Martin for Kinetics - "hyb-gga-bhandh", # BHandH i.e. BHLYP - "hyb-gga-bhandhlyp", # BHandHLYP - "hyb-gga-blyp35", # BLYP35 - "hyb-gga-cam-b3lyp", # CAM version of B3LYP - "hyb-gga-cam-o3lyp", # CAM-O3LYP - "hyb-gga-cam-pbeh", # CAM hybrid screened exchange PBE version - "hyb-gga-cam-qtp-00", # CAM-B3LYP retuned using ionization potentials of water - "hyb-gga-cam-qtp-01", # CAM-B3LYP retuned using ionization potentials of water - "hyb-gga-cam-qtp-02", # CAM-B3LYP retuned using ionization potentials of water - "hyb-gga-camh-b3lyp", # CAM version of B3LYP, tuned for TDDFT - "hyb-gga-camy-b3lyp", # CAMY version of B3LYP - "hyb-gga-camy-blyp", # CAMY version of BLYP - "hyb-gga-camy-pbeh", # CAMY hybrid screened exchange PBE version - "hyb-gga-cap0", # Correct Asymptotic Potential hybrid - "hyb-gga-case21", # CASE21: Constrained And Smoothed semi-Empirical 2021 functional - "hyb-gga-edf2", # EDF2 - "hyb-gga-hapbe", # Hybrid based in APBE and zvPBEloc - "hyb-gga-hflyp", # HF + LYP correlation - "hyb-gga-hjs-b88", # HJS hybrid screened exchange B88 version - "hyb-gga-hjs-b97x", # HJS hybrid screened exchange B97x version - "hyb-gga-hjs-pbe", # HJS hybrid screened exchange PBE version - "hyb-gga-hjs-pbe-sol", # HJS hybrid screened exchange PBE_SOL version - "hyb-gga-hpbeint", # hPBEint - "hyb-gga-hse-sol", # HSEsol - "hyb-gga-hse03", # HSE03 - "hyb-gga-hse06", # HSE06 - "hyb-gga-hse12", # HSE12 - "hyb-gga-hse12s", # HSE12 (short-range version) - "hyb-gga-kmlyp", # Kang-Musgrave hybrid - "hyb-gga-lb07", # Livshits and Baer, empirical functional also used for IP tuning - "hyb-gga-lc-blyp", # LC version of BLYP - "hyb-gga-lc-blyp-ea", # LC version of BLYP for electron affinities - "hyb-gga-lc-blypr", # LC version of BLYP with correlation only in the short range - "hyb-gga-lc-bop", # LC version of B88 - "hyb-gga-lc-pbeop", # LC version of PBE - "hyb-gga-lc-qtp", # CAM-B3LYP retuned using ionization potentials of water - "hyb-gga-lc-vv10", # Vydrov and Van Voorhis - "hyb-gga-lc-wpbe", # Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria - "hyb-gga-lc-wpbe-whs", # Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria - "hyb-gga-lc-wpbe08-whs", # Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria - "hyb-gga-lc-wpbeh-whs", # Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria - "hyb-gga-lc-wpbesol-whs", # Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria - "hyb-gga-lcy-blyp", # LCY version of BLYP - "hyb-gga-lcy-pbe", # LCY version of PBE - "hyb-gga-lrc-wpbe", # Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert - "hyb-gga-lrc-wpbeh", # Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert - "hyb-gga-mb3lyp-rc04", # B3LYP with RC04 LDA - "hyb-gga-mcam-b3lyp", # Modified CAM-B3LYP by Day, Nguyen and Pachter - "hyb-gga-mpw1k", # mPW1K - "hyb-gga-mpw1lyp", # mPW1LYP - "hyb-gga-mpw1pbe", # mPW1PBE - "hyb-gga-mpw1pw", # mPW1PW - "hyb-gga-mpw3lyp", # MPW3LYP - "hyb-gga-mpw3pw", # MPW3PW of Adamo & Barone - "hyb-gga-mpwlyp1m", # MPW with 1 par. for metals/LYP - "hyb-gga-o3lyp", # O3LYP - "hyb-gga-pbe-2x", # PBE-2X: PBE0 with 56% exact exchange - "hyb-gga-pbe-mol0", # PBEmol0 - "hyb-gga-pbe-molb0", # PBEmolbeta0 - "hyb-gga-pbe-sol0", # PBEsol0 - "hyb-gga-pbe0-13", # PBE0-1/3 - "hyb-gga-pbe38", # PBE38: PBE0 with 3/8 = 37.5% exact exchange - "hyb-gga-pbe50", # PBE50 - "hyb-gga-pbeb0", # PBEbeta0 - "hyb-gga-pbeh", # PBEH (PBE0) - "hyb-gga-qtp17", # Global hybrid for vertical ionization potentials - "hyb-gga-rcam-b3lyp", # Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction - "hyb-gga-revb3lyp", # Revised B3LYP - "hyb-gga-sb98-1a", # SB98 (1a) - "hyb-gga-sb98-1b", # SB98 (1b) - "hyb-gga-sb98-1c", # SB98 (1c) - "hyb-gga-sb98-2a", # SB98 (2a) - "hyb-gga-sb98-2b", # SB98 (2b) - "hyb-gga-sb98-2c", # SB98 (2c) - "hyb-gga-tuned-cam-b3lyp", # CAM version of B3LYP, tuned for excitations and properties - "hyb-gga-wb97", # wB97 range-separated functional - "hyb-gga-wb97x", # wB97X range-separated functional - "hyb-gga-wb97x-d", # wB97X-D range-separated functional - "hyb-gga-wb97x-d3", # wB97X-D3 range-separated functional - "hyb-gga-wb97x-v", # wB97X-V range-separated functional - "hyb-gga-wc04", # Hybrid fitted to carbon NMR shifts - "hyb-gga-whpbe0", # Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al - "hyb-gga-wp04", # Hybrid fitted to proton NMR shifts - "hyb-gga-x3lyp", # X3LYP - "hyb-lda-bn05", # Baer and Neuhauser, gamma=1 - "hyb-lda-cam-lda0", # CAM version of LDA0 - "hyb-lda-lda0", # LDA hybrid exchange (LDA0) - "hyb-mgga-b0kcis", # Hybrid based on KCIS - "hyb-mgga-b86b95", # Mixture of B86 with BC95 - "hyb-mgga-b88b95", # Mixture of B88 with BC95 (B1B95) - "hyb-mgga-b94-hyb", # Becke 1994 hybrid meta-GGA - "hyb-mgga-b98", # Becke 98 - "hyb-mgga-bb1k", # Mixture of B88 with BC95 from Zhao and Truhlar - "hyb-mgga-br3p86", # BR3P86 hybrid meta-GGA from Neumann and Handy - "hyb-mgga-edmggah", # EDMGGA hybrid - "hyb-mgga-lc-tmlyp", # Long-range corrected TM-LYP by Jana et al - "hyb-mgga-mpw1b95", # Mixture of mPW91 with BC95 from Zhao and Truhlar - "hyb-mgga-mpw1kcis", # MPW1KCIS for barrier heights - "hyb-mgga-mpwb1k", # Mixture of mPW91 with BC95 for kinetics - "hyb-mgga-mpwkcis1k", # MPWKCIS1K for barrier heights - "hyb-mgga-pbe1kcis", # PBE1KCIS for binding energies - "hyb-mgga-pw6b95", # Mixture of PW91 with BC95 from Zhao and Truhlar - "hyb-mgga-pw86b95", # Mixture of PW86 with BC95 - "hyb-mgga-pwb6k", # Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics - "hyb-mgga-revtpssh", # revTPSSh - "hyb-mgga-tpss0", # TPSS0 with 25% exact exchange - "hyb-mgga-tpss1kcis", # TPSS1KCIS for thermochemistry and kinetics - "hyb-mgga-tpssh", # TPSSh - "hyb-mgga-wb97m-v", # wB97M-V exchange-correlation functional - "hyb-mgga-x1b95", # Mixture of X with BC95 - "hyb-mgga-xb1k", # Mixture of X with BC95 for kinetics - "lda-1d-ehwlrg-1", # LDA constructed from slab-like systems of 1 electron - "lda-1d-ehwlrg-2", # LDA constructed from slab-like systems of 2 electrons - "lda-1d-ehwlrg-3", # LDA constructed from slab-like systems of 3 electrons - "lda-corrksdt", # Corrected KSDT by Karasiev, Dufty and Trickey - "lda-gdsmfb", # Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz - "lda-ksdt", # Karasiev, Sjostrom, Dufty & Trickey - "lda-lp-a", # Lee-Parr reparametrization A - "lda-lp-b", # Lee-Parr reparametrization B - "lda-teter93", # Teter 93 - "lda-tih", # Neural network LDA from Tozer et al - "lda-zlp", # Zhao, Levy & Parr, Eq. (20) - "mgga-b97m-v", # B97M-V exchange-correlation functional - "mgga-cc06", # Cancio and Chou 2006 - "mgga-hle17", # High local exchange 2017 - "mgga-lp90", # Lee & Parr, Eq. (56) - "mgga-otpss-d", # oTPSS-D functional of Goerigk and Grimme - "mgga-tpsslyp1w", # TPSSLYP1W - "mgga-vcml-rvv10", # VCML-rVV10 by Trepte and Voss - "mgga-zlp", # Zhao, Levy & Parr, Eq. (21) -] - - - -JDFTXDumpFreqOptions = ["Electronic", "End", "Fluid", "Gummel", "Init", "Ionic"] -JDFTXDumpVarOptions = [ - "BandEigs", # Band Eigenvalues - "BandProjections", # Projections of each band state against each - # atomic orbital - "BandUnfold", # Unfold band structure from supercell to unit cell - # (see command band-unfold) - "Berry", # Berry curvature i , only allowed at End - # (see command Cprime-params) - "BGW", # G-space wavefunctions, density and potential for Berkeley GW - # (requires HDF5 support) - "BoundCharge", # Bound charge in the fluid - "BulkEpsilon", # Dielectric constant of a periodic solid - # (see command bulk-epsilon) - "ChargedDefect", # Calculate energy correction for charged defect - # (see command charged-defect) - "CoreDensity", # Total core electron density - # (from partial core corrections) - "Dfluid", # Electrostatic potential due to fluid alone - "Dipole", # Dipole moment of explicit charges - # (ionic and electronic) - "Dn", # First order change in electronic density - "DOS", # Density of States (see command density-of-states) - "Dtot", # Total electrostatic potential - "Dvac", # Electrostatic potential due to explicit system alone - "DVext", # External perturbation - "DVscloc", # First order change in local self-consistent potential - "DWfns", # Perturbation Wavefunctions - "Ecomponents", # Components of the energy - "EigStats", # Band eigenvalue statistics: - # HOMO, LUMO, min, max and Fermi level - "ElecDensity", # Electronic densities (n or nup,ndn) - "ElecDensityAccum", # Electronic densities (n or nup,ndn) - # accumulated over MD trajectory - "EresolvedDensity", # Electron density from bands within - # specified energy ranges - "ExcCompare", # Energies for other exchange-correlation functionals - # (see command elec-ex-corr-compare) - "Excitations", # Dumps dipole moments and transition strength - # (electric-dipole) of excitations - "FCI", # Output Coulomb matrix elements in FCIDUMP format - "FermiDensity", # Electron density from fermi-derivative at - # specified energy - "FermiVelocity", # Fermi velocity, density of states at Fermi - # level and related quantities - "Fillings", # Fillings - "FluidDebug", # Fluid specific debug output if any - "FluidDensity", # Fluid densities (NO,NH,nWater for explicit fluids, - # cavity function for PCMs) - "Forces", # Forces on the ions in the coordinate system selected by - # command forces-output-coords - "Gvectors", # List of G vectors in reciprocal lattice basis, - # for each k-point - "IonicDensity", # Nuclear charge density (with gaussians) - "IonicPositions", # Ionic positions in the same format - # (and coordinate system) as the input file - "KEdensity", # Kinetic energy density of the valence electrons - "Kpoints", # List of reduced k-points in calculation, - # and mapping to the unreduced k-point mesh - "L", # Angular momentum matrix elements, only allowed at End - # (see command Cprime-params) - "Lattice", # Lattice vectors in the same format as the input file - "Momenta", # Momentum matrix elements in a binary file - # (indices outer to inner: state, cartesian direction, band1, band2) - "None", # Dump nothing - "Ocean", # Wave functions for Ocean code - "OrbitalDep", # Custom output from orbital-dependent functionals - # (eg. quasi-particle energies, discontinuity potential) - "Q", # Quadrupole r*p matrix elements, only allowed at End - # (see command Cprime-params) - "QMC", # Blip'd orbitals and potential for CASINO [27] - "R", # Position operator matrix elements, only allowed at End - # (see command Cprime-params) - "RealSpaceWfns", # Real-space wavefunctions (one column per file) - "RhoAtom", # Atomic-orbital projected density matrices - # (only for species with +U enabled) - "SelfInteractionCorrection", # Calculates Perdew-Zunger self-interaction - # corrected Kohn-Sham eigenvalues - "SlabEpsilon", # Local dielectric function of a slab - # (see command slab-epsilon) - "SolvationRadii", # Effective solvation radii based on fluid bound charge - # distribution - "Spin", # Spin matrix elements from non-collinear calculations in a - # binary file (indices outer to inner: state, cartesian direction, band1, - # # band2) - "State", # All variables needed to restart calculation: wavefunction and - # fluid state/fillings if any - "Stress", # Dumps dE/dR_ij where R_ij is the i'th component of the - # j'th lattice vector - "Symmetries", # List of symmetry matrices (in covariant lattice - # coordinates) - "Vcavity", # Fluid cavitation potential on the electron density that - # determines the cavity - "Velocities", # Diagonal momentum/velocity matrix elements in a binary - # file (indices outer to inner: state, band, cartesian direction) - "VfluidTot", # Total contribution of fluid to the electron potential - "Vlocps", # Local part of pseudopotentials - "Vscloc", # Self-consistent potential - "XCanalysis", # Debug VW KE density, single-particle-ness and - # spin-polarzied Hartree potential -] -# simple dictionaries deepcopied multiple times into MASTER_TAG_LIST later for -# different tags -JDFTXMinimize_subtagdict = { - "alphaTincreaseFactor": FloatTag(), - "alphaTmin": FloatTag(), - "alphaTreduceFactor": FloatTag(), - "alphaTstart": FloatTag(), - "dirUpdateScheme": StrTag( - options=[ - "FletcherReeves", - "HestenesStiefel", - "L-BFGS", - "PolakRibiere", - "SteepestDescent", - ] - ), - "energyDiffThreshold": FloatTag(), - "fdTest": BoolTag(), - "history": IntTag(), - "knormThreshold": FloatTag(), - "linminMethod": StrTag( - options=["CubicWolfe", "DirUpdateRecommended", "Quad", "Relax"] - ), - "nAlphaAdjustMax": FloatTag(), - "nEnergyDiff": IntTag(), - "nIterations": IntTag(), - "updateTestStepSize": BoolTag(), - "wolfeEnergy": FloatTag(), - "wolfeGradient": FloatTag(), -} -JDFTXFluid_subtagdict = { - 'epsBulk': FloatTag(), - 'epsInf': FloatTag(), - 'epsLJ': FloatTag(), - 'Nnorm': FloatTag(), - 'pMol': FloatTag(), - 'poleEl': TagContainer( - can_repeat = True, - write_tagname=True, - subtags = { - "omega0": FloatTag(write_tagname=False, optional=False), - "gamma0": FloatTag(write_tagname=False, optional=False), - "A0": FloatTag(write_tagname=False, optional=False), - }, - ), - # 'poleEl': FloatTag(can_repeat = True), - "Pvap": FloatTag(), - "quad_nAlpha": FloatTag(), - "quad_nBeta": FloatTag(), - "quad_nGamma": FloatTag(), - "representation": TagContainer( - subtags={"MuEps": FloatTag(), "Pomega": FloatTag(), - "PsiAlpha": FloatTag()} - ), - "Res": FloatTag(), - "Rvdw": FloatTag(), - "s2quadType": StrTag( - options=[ - "10design60", - "11design70", - "12design84", - "13design94", - "14design108", - "15design120", - "16design144", - "17design156", - "18design180", - "19design204", - "20design216", - "21design240", - "7design24", - "8design36", - "9design48", - "Euler", - "Icosahedron", - "Octahedron", - "Tetrahedron", - ] - ), - "sigmaBulk": FloatTag(), - "tauNuc": FloatTag(), - "translation": StrTag(options=["ConstantSpline", "Fourier", - "LinearSpline"]), -} \ No newline at end of file diff --git a/src/atomate2/jdftx/io/jdftxoutfile.py b/src/atomate2/jdftx/io/jdftxoutfile.py deleted file mode 100644 index 728c942180..0000000000 --- a/src/atomate2/jdftx/io/jdftxoutfile.py +++ /dev/null @@ -1,236 +0,0 @@ -from __future__ import annotations -from dataclasses import dataclass, field -from functools import wraps -from pathlib import Path -from typing import List, Optional -import numpy as np - - -from monty.io import zopen - -from pymatgen.io.jdftx.jdftxoutfileslice import JDFTXOutfileSlice -from pymatgen.io.jdftx.jminsettings import ( - JMinSettingsElectronic, - JMinSettingsFluid, - JMinSettingsIonic, - JMinSettingsLattice, -) -from pymatgen.io.jdftx.joutstructures import JOutStructures - - -class ClassPrintFormatter: - def __str__(self) -> str: - """Generic means of printing class to command line in readable format""" - return ( - str(self.__class__) - + "\n" - + "\n".join( - str(item) + " = " + str(self.__dict__[item]) - for item in sorted(self.__dict__) - ) - ) - - -def check_file_exists(func): - """Check if file exists (and continue normally) or raise an exception if it does not""" - - @wraps(func) - def wrapper(filename): - filename = Path(filename) - if not filename.is_file(): - raise OSError(f"'{filename}' file doesn't exist!") - return func(filename) - - return wrapper - - -@check_file_exists -def read_file(file_name: str) -> list[str]: - """ - Read file into a list of str - - Parameters - ---------- - filename: Path or str - name of file to read - - Returns - ------- - text: list[str] - list of strings from file - """ - with zopen(file_name, "r") as f: - text = f.readlines() - return text - - -def get_start_lines( - text: list[str], - start_key: Optional[str] = "*************** JDFTx", - add_end: Optional[bool] = False, -) -> list[int]: - """ - Get the line numbers corresponding to the beginning of seperate JDFTx calculations - (in case of multiple calculations appending the same out file) - - Args: - text: output of read_file for out file - """ - start_lines = [] - for i, line in enumerate(text): - if start_key in line: - start_lines.append(i) - if add_end: - start_lines.append(i) - return start_lines - - -def read_outfile_slices(file_name: str) -> list[list[str]]: - """ - Read slice of out file into a list of str - - Parameters - ---------- - filename: Path or str - name of file to read - out_slice_idx: int - index of slice to read from file - - Returns - ------- - texts: list[list[str]] - list of out file slices (individual calls of JDFTx) - """ - _text = read_file(file_name) - start_lines = get_start_lines(_text, add_end=True) - texts = [] - for i in range(len(start_lines) - 1): - text = _text[start_lines[i] : start_lines[i + 1]] - texts.append(text) - return texts - - -@dataclass -class JDFTXOutfile(JDFTXOutfileSlice): - """ - A class to read and process a JDFTx out file - """ - - prefix: str = None - slices: list[JDFTXOutfileSlice] = field(default_factory=list) - - jstrucs: JOutStructures = None - jsettings_fluid: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - jsettings_electronic: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - jsettings_lattice: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - jsettings_ionic: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - - xc_func: str = None - - # lattice_initial: list[list[float]] = None - # lattice_final: list[list[float]] = None - # lattice: list[list[float]] = None - lattice_initial: np.ndarray = None - lattice_final: np.ndarray = None - lattice: np.ndarray = None - a: float = None - b: float = None - c: float = None - - fftgrid: list[int] = None - geom_opt: bool = None - geom_opt_type: str = None - - # grouping fields related to electronic parameters. - # Used by the get_electronic_output() method - _electronic_output = [ - "efermi", - "egap", - "emin", - "emax", - "homo", - "lumo", - "homo_filling", - "lumo_filling", - "is_metal", - ] - efermi: float = None - egap: float = None - emin: float = None - emax: float = None - homo: float = None - lumo: float = None - homo_filling: float = None - lumo_filling: float = None - is_metal: bool = None - etype: str = None - - broadening_type: str = None - broadening: float = None - kgrid: list = None - truncation_type: str = None - truncation_radius: float = None - pwcut: float = None - rhocut: float = None - - pp_type: str = None - total_electrons: float = None - semicore_electrons: int = None - valence_electrons: float = None - total_electrons_uncharged: int = None - semicore_electrons_uncharged: int = None - valence_electrons_uncharged: int = None - Nbands: int = None - - atom_elements: list = None - atom_elements_int: list = None - atom_types: list = None - spintype: str = None - nspin: int = None - nat: int = None - atom_coords_initial: list[list[float]] = None - atom_coords_final: list[list[float]] = None - atom_coords: list[list[float]] = None - - has_solvation: bool = False - fluid: str = None - is_gc: bool = None - - @classmethod - def from_file(cls, file_path: str) -> JDFTXOutfile: - texts = read_outfile_slices(file_path) - slices = [] - for text in texts: - slices.append(JDFTXOutfileSlice.from_out_slice(text)) - instance = cls.from_out_slice(texts[-1]) - instance.slices = slices - return instance - - def __getitem__(self, key: int | str): - if type(key) is int: - return self.slices[key] - if type(key) is str: - return getattr(self, key) - - def __len__(self): - return len(self.slices) diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice.py b/src/atomate2/jdftx/io/jdftxoutfileslice.py deleted file mode 100644 index d95e5bd6d7..0000000000 --- a/src/atomate2/jdftx/io/jdftxoutfileslice.py +++ /dev/null @@ -1,994 +0,0 @@ -"""JDFTx Outfile Slice Class. - -This module defines the JDFTxOutfileSlice class, which is used to read and -process a JDFTx out file. - -""" - -from __future__ import annotations - -import math -from dataclasses import dataclass - -import numpy as np -from pymatgen.core import Structure -from pymatgen.core.trajectory import Trajectory -from pymatgen.core.units import Ha_to_eV, ang_to_bohr - -from pymatgen.io.jdftx.data import atom_valence_electrons -from pymatgen.io.jdftx.jdftxoutfileslice_helpers import ( - find_all_key, - find_first_range_key, - find_key, - find_key_first, - key_exists, -) -from pymatgen.io.jdftx.jminsettings import ( - JMinSettingsElectronic, - JMinSettingsFluid, - JMinSettingsIonic, - JMinSettingsLattice, -) -from pymatgen.io.jdftx.joutstructures import JOutStructures - - -class ClassPrintFormatter: - def __str__(self) -> str: - """Generic means of printing class to command line in readable format""" - return ( - str(self.__class__) - + "\n" - + "\n".join( - str(item) + " = " + str(self.__dict__[item]) - for item in sorted(self.__dict__) - ) - ) - - -@dataclass -class JDFTXOutfileSlice(ClassPrintFormatter): - """ - A class to read and process a JDFTx out file - - Attributes - ---------- - see JDFTx documentation for tag info and typing - """ - - prefix: str = None - - jstrucs: JOutStructures = None - jsettings_fluid: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - jsettings_electronic: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - jsettings_lattice: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - jsettings_ionic: ( - JMinSettingsFluid - | JMinSettingsElectronic - | JMinSettingsLattice - | JMinSettingsIonic - ) = None - - xc_func: str = None - - # lattice_initial: list[list[float]] = None - # lattice_final: list[list[float]] = None - # lattice: list[list[float]] = None - lattice_initial: np.ndarray = None - lattice_final: np.ndarray = None - lattice: np.ndarray = None - a: float = None - b: float = None - c: float = None - - fftgrid: list[int] = None - geom_opt: bool = None - geom_opt_type: str = None - - # grouping fields related to electronic parameters. - # Used by the get_electronic_output() method - _electronic_output = [ - "efermi", - "egap", - "emin", - "emax", - "homo", - "lumo", - "homo_filling", - "lumo_filling", - "is_metal", - ] - efermi: float = None - egap: float = None - emin: float = None - emax: float = None - homo: float = None - lumo: float = None - homo_filling: float = None - lumo_filling: float = None - is_metal: bool = None - etype: str = None - - broadening_type: str = None - broadening: float = None - kgrid: list = None - truncation_type: str = None - truncation_radius: float = None - pwcut: float = None - rhocut: float = None - - pp_type: str = None - total_electrons: float = None - semicore_electrons: int = None - valence_electrons: float = None - total_electrons_uncharged: int = None - semicore_electrons_uncharged: int = None - valence_electrons_uncharged: int = None - Nbands: int = None - - atom_elements: list = None - atom_elements_int: list = None - atom_types: list = None - spintype: str = None - nspin: int = None - nat: int = None - atom_coords_initial: list[list[float]] = None - atom_coords_final: list[list[float]] = None - atom_coords: list[list[float]] = None - - has_solvation: bool = False - fluid: str = None - is_gc: bool = None - - @property - def t_s(self) -> float: - """ - Returns the total time in seconds for the calculation - - Returns - ------- - t_s: float - The total time in seconds for the calculation - """ - t_s = None - if self.jstrucs: - t_s = self.jstrucs.t_s - return t_s - - @property - def is_converged(self) -> bool: - """ - Returns True if the electronic and geometric optimization have converged - (or only the former if a single-point calculation) - """ - converged = self.jstrucs.elec_converged - if self.geom_opt: - converged = converged and self.jstrucs.geom_converged - return converged - - @property - def trajectory(self) -> Trajectory: - """ - Returns a pymatgen trajectory object - """ - constant_lattice = self.jsettings_lattice.niterations == 0 - traj = Trajectory.from_structures( - structures=self.jstrucs, constant_lattice=constant_lattice - ) - return traj - - @property - def electronic_output(self) -> dict: - """ - Return a dictionary with all relevant electronic information. - Returns values corresponding to these keys in _electronic_output - field. - """ - dct = {} - for field in self.__dataclass_fields__: - if field in self._electronic_output: - value = getattr(self, field) - dct[field] = value - return dct - - @property - def structure(self) -> Structure: - structure = self.jstrucs[-1] - return structure - - @classmethod - def from_out_slice(cls, text: list[str]) -> JDFTXOutfileSlice: - """ - Read slice of out file into a JDFTXOutfileSlice instance - - Parameters - ---------- - text: list[str] - file to read - """ - instance = cls() - - instance._set_min_settings(text) - instance._set_geomopt_vars(text) - instance._set_jstrucs(text) - instance.prefix = instance._get_prefix(text) - spintype, nspin = instance._get_spinvars(text) - instance.xc_func = instance._get_xc_func(text) - instance.spintype = spintype - instance.nspin = nspin - broadening_type, broadening = instance._get_broadeningvars(text) - instance.broadening_type = broadening_type - instance.broadening = broadening - instance.kgrid = instance._get_kgrid(text) - truncation_type, truncation_radius = instance._get_truncationvars(text) - instance.truncation_type = truncation_type - instance.truncation_radius = truncation_radius - instance.pwcut = instance._get_pw_cutoff(text) - instance.rhocut = instance._get_rho_cutoff(text) - instance.fftgrid = instance._get_fftgrid(text) - instance._set_eigvars(text) - instance._set_orb_fillings() - instance.is_metal = instance._determine_is_metal() - instance._set_fluid(text) - instance._set_total_electrons(text) - instance._set_nbands(text) - instance._set_atom_vars(text) - instance._set_pseudo_vars(text) - instance._set_lattice_vars(text) - instance.has_solvation = instance.check_solvation() - - # @ Cooper added @# - instance.is_gc = key_exists("target-mu", text) - instance._set_ecomponents(text) - # instance._build_trajectory(templines) - - return instance - - def _get_xc_func(self, text: list[str]) -> str: - """Get the exchange-correlation functional used in the calculation. - Get the exchange-correlation functional used in the calculation. - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - xc_func: str - exchange-correlation functional used - """ - line = find_key("elec-ex-corr", text) - xc_func = text[line].strip().split()[-1].strip() - return xc_func - - def _get_prefix(self, text: list[str]) -> str: - """Get output prefix from the out file. - - Get output prefix from the out file. - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - prefix: str - prefix of dump files for JDFTx calculation - """ - prefix = None - line = find_key("dump-name", text) - dumpname = text[line].split()[1] - if "." in dumpname: - prefix = dumpname.split(".")[0] - return prefix - - def _get_spinvars(self, text: list[str]) -> tuple[str, int]: - """Set spintype and nspin from out file text for instance. - - Set spintype and nspin from out file text for instance. - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - spintype: str - type of spin in calculation - nspin: int - number of spin types in calculation - """ - line = find_key("spintype ", text) - spintype = text[line].split()[1] - if spintype == "no-spin": - spintype = None - nspin = 1 - elif spintype == "z-spin": - nspin = 2 - else: - raise NotImplementedError("have not considered this spin yet") - return spintype, nspin - - def _get_broadeningvars(self, text: list[str]) -> tuple[str, float]: - """Get broadening type and value from out file text. - - Get broadening type and value from out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - broadening_type: str - type of electronic smearing - broadening: float - parameter for electronic smearing - """ - line = find_key("elec-smearing ", text) - if line is not None: - broadening_type = text[line].split()[1] - broadening = float(text[line].split()[2]) - else: - broadening_type = None - broadening = 0 - return broadening_type, broadening - - def _get_truncationvars(self, text: list[str]) -> tuple[str, float]: - """Get truncation type and value from out file text. - - Get truncation type and value from out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - truncation_type: str - type of coulomb truncation - truncation_radius: float | None - radius of truncation (if truncation_type is spherical) - """ - maptypes = { - "Periodic": None, - "Slab": "slab", - "Cylindrical": "wire", - "Wire": "wire", - "Spherical": "spherical", - "Isolated": "box", - } - line = find_key("coulomb-interaction", text) - truncation_type = None - truncation_radius = None - if line is not None: - truncation_type = text[line].split()[1] - truncation_type = maptypes[truncation_type] - direc = None - if len(text[line].split()) == 3: - direc = text[line].split()[2] - if truncation_type == "slab" and direc != "001": - raise ValueError("BGW slab Coulomb truncation must be along z!") - if truncation_type == "wire" and direc != "001": - raise ValueError("BGW wire Coulomb truncation must be periodic in z!") - if truncation_type == "error": - raise ValueError("Problem with this truncation!") - if truncation_type == "spherical": - line = find_key("Initialized spherical truncation of radius", text) - truncation_radius = float(text[line].split()[5]) / ang_to_bohr - return truncation_type, truncation_radius - - def _get_pw_cutoff(self, text: list[str]) -> float: - """Get the electron cutoff from the out file text. - - Get the electron cutoff from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - line = find_key("elec-cutoff ", text) - pwcut = float(text[line].split()[1]) * Ha_to_eV - return pwcut - - def _get_rho_cutoff(self, text: list[str]) -> float: - """Get the electron cutoff from the out file text. - - Get the electron cutoff from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - line = find_key("elec-cutoff ", text) - lsplit = text[line].split() - if len(lsplit) == 3: - rhocut = float(lsplit[2]) * Ha_to_eV - else: - pwcut = self.pwcut - if self.pwcut is None: - pwcut = self._get_pw_cutoff(text) - rhocut = float(pwcut * 4) - return rhocut - - def _get_fftgrid(self, text: list[str]) -> list[int]: - """Get the FFT grid from the out file text. - - Get the FFT grid from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - line = find_key_first("Chosen fftbox size", text) - fftgrid = [int(x) for x in text[line].split()[6:9]] - return fftgrid - - def _get_kgrid(self, text: list[str]) -> list[int]: - """Get the kpoint grid from the out file text. - - Get the kpoint grid from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - line = find_key("kpoint-folding ", text) - kgrid = [int(x) for x in text[line].split()[1:4]] - return kgrid - - def _get_eigstats_varsdict( - self, text: list[str], prefix: str | None - ) -> dict[str, float]: - """Get the eigenvalue statistics from the out file text. - - Get the eigenvalue statistics from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - prefix: str - prefix for the eigStats section in the out file - - Returns - ------- - varsdict: dict[str, float] - dictionary of eigenvalue statistics - """ - varsdict = {} - _prefix = "" - if prefix is not None: - _prefix = f"{prefix}." - line = find_key(f"Dumping '{_prefix}eigStats' ...", text) - #if line is None: - # raise ValueError( - # 'Must run DFT job with "dump End EigStats" to get summary gap information!' - # ) - if line is None: - varsdict["emin"] = None - varsdict["homo"] = None - varsdict["efermi"] = None - varsdict["lumo"] = None - varsdict["emax"] = None - varsdict["egap"] = None - else: - - varsdict["emin"] = float(text[line + 1].split()[1]) * Ha_to_eV - varsdict["homo"] = float(text[line + 2].split()[1]) * Ha_to_eV - varsdict["efermi"] = float(text[line + 3].split()[2]) * Ha_to_eV - varsdict["lumo"] = float(text[line + 4].split()[1]) * Ha_to_eV - varsdict["emax"] = float(text[line + 5].split()[1]) * Ha_to_eV - varsdict["egap"] = float(text[line + 6].split()[2]) * Ha_to_eV - return varsdict - - def _set_eigvars(self, text: list[str]) -> None: - """Set the eigenvalue statistics variables. - - Set the eigenvalue statistics variables. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - eigstats = self._get_eigstats_varsdict(text, self.prefix) - self.emin = eigstats["emin"] - self.homo = eigstats["homo"] - self.efermi = eigstats["efermi"] - self.lumo = eigstats["lumo"] - self.emax = eigstats["emax"] - self.egap = eigstats["egap"] - - def _get_pp_type(self, text: list[str]) -> str: - """Get the pseudopotential type used in calculation. - - Get the pseudopotential type used in calculation. - - Parameters - ---------- - text: list[str] - output of read_file for out file - - Returns - ------- - pptype: str - Pseudopotential library used - """ - skey = "Reading pseudopotential file" - line = find_key(skey, text) - ppfile_example = text[line].split(skey)[1].split(":")[0].strip("'") - pptype = None - readable = ["GBRV", "SG15"] - for _pptype in readable: - if _pptype in ppfile_example: - if pptype is not None: - if ppfile_example.index(pptype) < ppfile_example.index(_pptype): - pptype = _pptype - else: - pass - else: - pptype = _pptype - if pptype is None: - raise ValueError( - f"Could not determine pseudopotential type from file name {ppfile_example}" - ) - return pptype - - def _set_pseudo_vars(self, text: list[str]) -> None: - """Set the pseudopotential variables. - - Set the pseudopotential variables. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - self.pp_type = self._get_pp_type(text) - if self.pp_type == "SG15": - self._set_pseudo_vars_sg15(text) - elif self.pp_type == "GBRV": - self._set_pseudo_vars_gbrv(text) - - def _set_pseudo_vars_sg15(self, text: list[str]) -> None: - """Set the pseudopotential variables for SG15 pseudopotentials. - - Set the pseudopotential variables for SG15 pseudopotentials. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - startline = find_key("---------- Setting up pseudopotentials ----------", text) - endline = find_first_range_key("Initialized ", text, startline=startline)[0] - lines = find_all_key("valence electrons", text) - lines = [x for x in lines if x < endline and x > startline] - atom_total_elec = [int(float(text[x].split()[0])) for x in lines] - total_elec_dict = dict(zip(self.atom_types, atom_total_elec)) - element_total_electrons = np.array( - [total_elec_dict[x] for x in self.atom_elements] - ) - element_valence_electrons = np.array( - [atom_valence_electrons[x] for x in self.atom_elements] - ) - element_semicore_electrons = element_total_electrons - element_valence_electrons - self.total_electrons_uncharged = np.sum(element_total_electrons) - self.valence_electrons_uncharged = np.sum(element_valence_electrons) - self.semicore_electrons_uncharged = np.sum(element_semicore_electrons) - self.semicore_electrons = self.semicore_electrons_uncharged - self.valence_electrons = ( - self.total_electrons - self.semicore_electrons - ) # accounts for if system is charged - - def _set_pseudo_vars_gbrv(self, text: list[str]) -> None: - """TODO: implement this method""" - self.total_electrons_uncharged = None - self.valence_electrons_uncharged = None - self.semicore_electrons_uncharged = None - self.semicore_electrons = None - self.valence_electrons = None - - def _collect_settings_lines(self, text: list[str], start_flag: str) -> list[int]: - """Collect the lines of settings from the out file text. - - Collect the lines of settings from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - start_flag: str - key to start collecting settings lines - - Returns - ------- - lines: list[int] - list of line numbers where settings occur - """ - started = False - lines = [] - for i, line in enumerate(text): - if started: - if line.strip().split()[-1].strip() == "\\": - lines.append(i) - else: - started = False - elif start_flag in line: - started = True - # lines.append(i) # we DONT want to do this - elif len(lines): - break - return lines - - def _create_settings_dict(self, text: list[str], start_flag: str) -> dict: - """Get a dictionary of settings from the out file text. - - Create a dictionary of settings from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - start_flag: str - key to start collecting settings lines - - Returns - ------- - settings_dict: dict - dictionary of settings - """ - lines = self._collect_settings_lines(text, start_flag) - settings_dict = {} - for line in lines: - line_text_list = text[line].strip().split() - key = line_text_list[0].lower() - value = line_text_list[1] - settings_dict[key] = value - return settings_dict - - def _get_settings_object( - self, - text: list[str], - settings_class: type[ - JMinSettingsElectronic - | JMinSettingsFluid - | JMinSettingsIonic - | JMinSettingsLattice - ], - ) -> ( - JMinSettingsElectronic - | JMinSettingsFluid - | JMinSettingsIonic - | JMinSettingsLattice - ): - """Get appropriate JMinSettings mutant. - - Get the settings object from the out file text - - Parameters - ---------- - text: list[str] - output of read_file for out file - settings_class: Type[JMinSettings] - settings class to create object from - - Returns - ------- - settings_obj: JMinSettings - settings object - """ - settings_dict = self._create_settings_dict(text, settings_class.start_flag) - return settings_class(**settings_dict) if len(settings_dict) else None - - def _set_min_settings(self, text: list[str]) -> None: - """Set the settings objects from the out file text. - - Set the settings objects from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - self.jsettings_fluid = self._get_settings_object(text, JMinSettingsFluid) - self.jsettings_electronic = self._get_settings_object( - text, JMinSettingsElectronic - ) - self.jsettings_lattice = self._get_settings_object(text, JMinSettingsLattice) - self.jsettings_ionic = self._get_settings_object(text, JMinSettingsIonic) - - def _set_geomopt_vars(self, text: list[str]) -> None: - """Set the geom_opt and geom_opt_type class variables. - - Set vars geom_opt and geom_opt_type for initializing self.jstrucs - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - if self.jsettings_ionic is None or self.jsettings_lattice is None: - self._set_min_settings(text) - if self.jsettings_ionic is None or self.jsettings_lattice is None: - raise ValueError("Unknown issue in setting settings objects") - if self.jsettings_lattice.niterations > 0: - self.geom_opt = True - self.geom_opt_type = "lattice" - elif self.jsettings_ionic.niterations > 0: - self.geom_opt = True - self.geom_opt_type = "ionic" - else: - self.geom_opt = False - self.geom_opt_type = "single point" - - def _set_jstrucs(self, text: list[str]) -> None: - """Set the jstrucs class variable. - - Set the JStructures object to jstrucs from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - self.jstrucs = JOutStructures.from_out_slice(text, iter_type=self.geom_opt_type) - if self.etype is None: - self.etype = self.jstrucs[-1].etype - - def _set_orb_fillings(self) -> None: - """Set the orbital fillings. - - Calculate and set homo and lumo fillings - """ - - if self.broadening_type is not None and self.efermi is not None: - self.homo_filling = (2 / self.nspin) * self.calculate_filling( - self.broadening_type, self.broadening, self.homo, self.efermi - ) - self.lumo_filling = (2 / self.nspin) * self.calculate_filling( - self.broadening_type, self.broadening, self.lumo, self.efermi - ) - else: - self.homo_filling = 2 / self.nspin - self.lumo_filling = 0 - - def _set_fluid( - self, text: list[str] - ) -> None: # Is this redundant to the fluid settings? - """Set the fluid class variable. - - Set the fluid class variable. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - line = find_first_range_key("fluid ", text) - self.fluid = text[line[0]].split()[1] - if self.fluid == "None": - self.fluid = None - - def _set_total_electrons(self, text: list[str]) -> None: - """Set the total_Electrons class variable. - - Set the total_electrons class variable. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - total_electrons = self.jstrucs[-1].elecmindata[-1].nelectrons - self.total_electrons = total_electrons - - def _set_nbands(self, text: list[str]) -> None: - """Set the Nbands class variable. - - Set the nbands class variable. - Prioritizes finding nBands from the reiteration of the input parameters. - If this line is not found, then it pulls it from "Setting up k-points, - bands, fillings" section. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - lines = find_all_key("elec-n-bands", text) - if len(lines): - line = lines[0] - nbands = int(text[line].strip().split()[-1].strip()) - else: - lines = find_all_key("nBands:", text) - line = lines[0] - nbands = int(text[line].split("nBands:")[1].strip().split()[0].strip()) - self.nbands = nbands - - def _set_atom_vars(self, text: list[str]) -> None: - """Set the atom variables. - - Set the atom variables from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - startline = find_key("Input parsed successfully", text) - endline = find_key("---------- Initializing the Grid ----------", text) - lines = find_first_range_key("ion ", text, startline=startline, endline=endline) - atom_elements = [text[x].split()[1] for x in lines] - self.nat = len(atom_elements) - atom_coords = [text[x].split()[2:5] for x in lines] - self.atom_coords_initial = np.array(atom_coords, dtype=float) - atom_types = [] - for x in atom_elements: - if x not in atom_types: - atom_types.append(x) - self.atom_elements = atom_elements - mapping_dict = dict(zip(atom_types, range(1, len(atom_types) + 1))) - self.atom_elements_int = [mapping_dict[x] for x in self.atom_elements] - self.atom_types = atom_types - line = find_key("# Ionic positions in", text) + 1 - coords = np.array( - [text[i].split()[2:5] for i in range(line, line + self.nat)], dtype=float - ) - self.atom_coords_final = coords - self.atom_coords = self.atom_coords_final.copy() - - def _set_lattice_vars(self, text: list[str]) -> None: - """Set the lattice variables. - - Set the lattice variables from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - self.lattice_initial = self.jstrucs[0].lattice.matrix - self.lattice_final = self.jstrucs[-1].lattice.matrix - self.lattice = self.lattice_final.copy() - self.a, self.b, self.c = np.sum(self.lattice**2, axis=1) ** 0.5 - - def _set_ecomponents(self, text: list[str]) -> None: - """Set the energy components dictionary. - - Set the energy components dictionary from the out file text. - - Parameters - ---------- - text: list[str] - output of read_file for out file - """ - ecomp = self.jstrucs[-1].ecomponents - if self.etype not in ecomp: - ecomp[self.etype] = self.jstrucs[-1].E - self.ecomponents = ecomp - - def calculate_filling( - self, broadening_type: str, broadening: float, eig: float, efermi: float - ) -> float: - """Calculate the filling for a given eigenvalue. - - Use the broadening type, broadening value, eigenvalue, and fermi energy - to calculate the filling at the eigenvalue. - - Parameters - ---------- - broadening_type: str - type of broadening to use - broadening: float - broadening parameter - eig: float - eigenvalue - efermi: float - fermi energy - - Returns - ------- - filling: float - filling at the eigenvalue - """ - # most broadening implementations do not have the denominator factor - # of 2, but JDFTx does currently. - # Remove if use this for other code outfile reading - x = (eig - efermi) / (2.0 * broadening) - if broadening_type == "Fermi": - filling = 0.5 * (1 - np.tanh(x)) - elif broadening_type == "Gauss": - filling = 0.5 * (1 - math.erf(x)) - elif broadening_type == "MP1": - filling = 0.5 * (1 - math.erf(x)) - x * np.exp(-1 * x**2) / (2 * np.pi**0.5) - elif broadening_type == "Cold": - filling = ( - 0.5 * (1 - math.erf(x + 0.5**0.5)) - + np.exp(-1 * (x + 0.5**0.5) ** 2) / (2 * np.pi) ** 0.5 - ) - else: - raise NotImplementedError("Have not added other broadening types") - - return filling - - def _determine_is_metal(self) -> bool: - """Determine if the system is a metal based. - - Determine if the system is a metal based on the fillings of - homo and lumo. - - Returns - ------- - is_metal: bool - True if system is metallic - """ - tol_partial = 0.01 - is_metal = True - if ( - self.homo_filling / (2 / self.nspin) > (1 - tol_partial) - and self.lumo_filling / (2 / self.nspin) < tol_partial - ): - is_metal = False - return is_metal - - def check_solvation(self) -> bool: - """Check for implicit solvation. - - Check if calculation used implicit solvation - - Returns - ------- - has_solvation: bool - True if calculation used implicit solvation - """ - return self.fluid is not None - - def write(self) -> NotImplementedError: - """Return an error. - - Return an error. (pre-commit needs a docustring here) - """ - # don't need a write method since will never do that - return NotImplementedError("There is no need to write a JDFTx out file") - - def to_dict(self) -> dict: - """Convert dataclass to dictionary representation. - - Convert dataclass to dictionary representation. - - Returns - ------- - dict - JDFTXOutfileSlice in dictionary format - """ - # convert dataclass to dictionary representation - dct = {} - for field in self.__dataclass_fields__: - value = getattr(self, field) - dct[field] = value - return dct diff --git a/src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py b/src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py deleted file mode 100644 index 219d4ebf38..0000000000 --- a/src/atomate2/jdftx/io/jdftxoutfileslice_helpers.py +++ /dev/null @@ -1,166 +0,0 @@ -""" Module containing helper functions for parsing JDFTx output files. - -This module contains helper functions for parsing JDFTx output files. -""" - -from typing import Optional - - -def get_start_lines( - text: list[str], - start_key: Optional[str] = "*************** JDFTx", - add_end: Optional[bool] = False, -) -> list[int]: - """ - Get the line numbers corresponding to the beginning of seperate JDFTx calculations - (in case of multiple calculations appending the same out file) - - Args: - text: output of read_file for out file - """ - start_lines = [] - for i, line in enumerate(text): - if start_key in line: - start_lines.append(i) - if add_end: - start_lines.append(i) - return start_lines - - -def find_key_first(key_input, tempfile): - """ - Finds first instance of key in output file. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - """ - key_input = str(key_input) - line = None - for i in range(len(tempfile)): - if key_input in tempfile[i]: - line = i - break - return line - - -def find_key(key_input, tempfile): - """ - Finds last instance of key in output file. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - """ - key_input = str(key_input) - line = None - lines = find_all_key(key_input, tempfile) - if len(lines): - line = lines[-1] - return line - - -def find_first_range_key( - key_input: str, - tempfile: list[str], - startline: int = 0, - endline: int = -1, - skip_pound: bool = False, -) -> list[int]: - """ - Find all lines that exactly begin with key_input in a range of lines - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - startline: int - line to start searching from - endline: int - line to stop searching at - skip_pound: bool - whether to skip lines that begin with a pound sign - - Returns - ------- - L: list[int] - list of line numbers where key_input occurs - - """ - key_input = str(key_input) - startlen = len(key_input) - L = [] - - if endline == -1: - endline = len(tempfile) - for i in range(startline, endline): - line = tempfile[i] - if skip_pound == True: - for j in range(10): # repeat to make sure no really weird formatting - line = line.lstrip() - line = line.lstrip("#") - line = line[0:startlen] - if line == key_input: - L.append(i) - if not L: - L = [len(tempfile)] - return L - - -def key_exists(key_input: str, tempfile: list[str]): - """ Check if key_input exists in tempfile. - - Search through tempfile for key_input. Return True if found, - False otherwise. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - - Returns - ------- - bool - True if key_input exists in tempfile, False otherwise - """ - line = find_key(key_input, tempfile) - if line == None: - return False - return True - - -def find_all_key(key_input: str, tempfile: list[str], startline: int = 0): - """ Find all lines containing key_input. - - Search through tempfile for all lines containing key_input. Returns a list - of line numbers. - - Parameters - ---------- - key_input: str - key string to match - tempfile: List[str] - output from readlines() function in read_file method - startline: int - line to start searching from - - Returns - ------- - line_list: list[int] - list of line numbers where key_input occurs - """ - line_list = [] # default - for i in range(startline, len(tempfile)): - if key_input in tempfile[i]: - line_list.append(i) - return line_list \ No newline at end of file diff --git a/src/atomate2/jdftx/io/jeiter.py b/src/atomate2/jdftx/io/jeiter.py deleted file mode 100644 index 71f795b6bb..0000000000 --- a/src/atomate2/jdftx/io/jeiter.py +++ /dev/null @@ -1,254 +0,0 @@ -"""Module for parsing JDFTx electronic minimization data. - -This module contains the JEiter class for parsing electronic minimization data. -""" - -from __future__ import annotations - -from pymatgen.core.units import Ha_to_eV - - -class JEiter: - """Electronic minimization data for a single SCF step. - - Class object for storing logged electronic minimization data for a single - SCF step. - """ - - iter_type: str = None - etype: str = None - iter: int = None - E: float = None - grad_k: float = None - alpha: float = None - linmin: float = None - t_s: float = None - mu: float = None - nelectrons: float = None - abs_magneticmoment: float = None - tot_magneticmoment: float = None - subspacerotationadjust: float = None - converged: bool = False - converged_reason: str = None - - @classmethod - def from_lines_collect( - cls, lines_collect: list[str], iter_type: str, etype: str - ) -> JEiter: - """Return JEiter object. - - Create a JEiter object from a list of lines of text from a JDFTx out - file corresponding to a single SCF step. - - Parameters - ---------- - lines_collect: list[str] - A list of lines of text from a JDFTx out file corresponding to a - single SCF step - iter_type: str - The type of electronic minimization step - etype: str - The type of energy component - """ - instance = cls() - instance.iter_type = iter_type - instance.etype = etype - _iter_flag = f"{iter_type}: Iter: " - for i, line_text in enumerate(lines_collect): - if instance.is_iter_line(i, line_text, _iter_flag): - instance.read_iter_line(line_text) - elif instance.is_fillings_line(i, line_text): - instance.read_fillings_line(line_text) - elif instance.is_subspaceadjust_line(i, line_text): - instance.read_subspaceadjust_line(line_text) - return instance - - def is_iter_line(self, i: int, line_text: str, _iter_flag: str) -> bool: - """Return True if opt iter line. - - Return True if the line_text is the start of a log message for a - JDFTx optimization step. - - Parameters - ---------- - i: int - The index of the line in the text slice - line_text: str - A line of text from a JDFTx out file - _iter_flag: str - The flag that indicates the start of a log message for a JDFTx - optimization step - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return _iter_flag in line_text - - def read_iter_line(self, line_text: str) -> None: - """Set class variables iter, E, grad_K, alpha, linmin, t_s. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file containing the electronic - minimization data - """ - self.iter = int(self._get_colon_var_t1(line_text, "Iter: ")) - self.E = self._get_colon_var_t1(line_text, f"{self.etype}: ") * Ha_to_eV - self.grad_k = self._get_colon_var_t1(line_text, "|grad|_K: ") - self.alpha = self._get_colon_var_t1(line_text, "alpha: ") - self.linmin = self._get_colon_var_t1(line_text, "linmin: ") - self.t_s = self._get_colon_var_t1(line_text, "t[s]: ") - - def is_fillings_line(self, i: int, line_text: str) -> bool: - """Return True if fillings line. - - Return True if the line_text is the start of a log message for a - JDFTx optimization step. - - Parameters - ---------- - i: int - The index of the line in the text slice - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "FillingsUpdate" in line_text - - def read_fillings_line(self, fillings_line: str) -> None: - """Set class variables mu, nelectrons, magneticmoment. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - fillings_line: str - A line of text from a JDFTx out file containing the electronic - minimization data - """ - if "FillingsUpdate:" in fillings_line: - self.set_mu(fillings_line) - self.set_nelectrons(fillings_line) - if "magneticMoment" in fillings_line: - self.set_magdata(fillings_line) - else: - raise ValueError("FillingsUpdate string not found") - - def is_subspaceadjust_line(self, i: int, line_text: str) -> bool: - """Return True if subspace adjust line. - - Return True if the line_text is the start of a log message for a - JDFTx optimization step. - - Parameters - ---------- - i: int - The index of the line in the text slice - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "SubspaceRotationAdjust" in line_text - - def read_subspaceadjust_line(self, line_text: str) -> None: - """Set class variable subspaceRotationAdjust. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file containing the electronic - minimization data - """ - self.subspacerotationadjust = self._get_colon_var_t1( - line_text, "SubspaceRotationAdjust: set factor to" - ) - - def set_magdata(self, fillings_line: str) -> None: - """Set class variables abs_magneticMoment, tot_magneticMoment. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - fillings_line: str - A line of text from a JDFTx out file containing the electronic - minimization data - """ - _fillings_line = ( - fillings_line.split("magneticMoment: [ ")[1].split(" ]")[0].strip() - ) - self.abs_magneticmoment = self._get_colon_var_t1(_fillings_line, "Abs: ") - self.tot_magneticmoment = self._get_colon_var_t1(_fillings_line, "Tot: ") - - def _get_colon_var_t1(self, linetext: str, lkey: str) -> float | None: - """Return float val from '...lkey: val...' in linetext. - - Read a float from an elec minimization line assuming value appears as - "... lkey value ...". - - Parameters - ---------- - linetext: str - A line of text from a JDFTx out file - lkey: str - The key to search for in the line of text - - Returns - ------- - colon_var: float | None - The float value found in the line of text - """ - colon_var = None - if lkey in linetext: - colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) - return colon_var - - def set_mu(self, fillings_line: str) -> None: - """Set mu class variable. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - fillings_line: str - A line of text from a JDFTx out file containing the electronic - minimization data - """ - self.mu = self._get_colon_var_t1(fillings_line, "mu: ") * Ha_to_eV - - def set_nelectrons(self, fillings_line: str) -> None: - """Set nelectrons class variable. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - fillings_line: str - A line of text from a JDFTx out file containing the electronic - minimization data - """ - self.nelectrons = self._get_colon_var_t1(fillings_line, "nElectrons: ") diff --git a/src/atomate2/jdftx/io/jeiters.py b/src/atomate2/jdftx/io/jeiters.py deleted file mode 100644 index e2fe8fe65a..0000000000 --- a/src/atomate2/jdftx/io/jeiters.py +++ /dev/null @@ -1,273 +0,0 @@ -"""Module for JEiters class object. - -This module contains the JEiters class object for parsing a series of SCF steps. - -""" - -from __future__ import annotations - -from dataclasses import field -from typing import Any - -from pymatgen.io.jdftx.jeiter import JEiter - - -def gather_line_collections( - iter_type: str, text_slice: list[str] -) -> tuple[list[list[str]], list[str]]: - """Gather line collections for JEiters initialization. - - Gathers list of line lists where each line list initializes a JEiter object, - and the remaining lines that do not initialize a JEiter object are used - for initialization unique to the JEiters object. - - Parameters - ---------- - iter_type: str - The type of electronic minimization step - text_slice: list[str] - A slice of text from a JDFTx out file corresponding to a series of - SCF steps - - Returns - ------- - line_collections: list[list[str]] - A list of lists of lines of text from a JDFTx out file corresponding to - a single SCF step - lines_collect: list[str] - A list of lines of text from a JDFTx out file corresponding to a single - SCF step - - """ - lines_collect = [] - line_collections = [] - _iter_flag = f"{iter_type}: Iter:" - for line_text in text_slice: - if len(line_text.strip()): - lines_collect.append(line_text) - if _iter_flag in line_text: - line_collections.append(lines_collect) - lines_collect = [] - else: - break - return line_collections, lines_collect - - -class JEiters: - """Class object for series of SCF steps. - - Class object for collecting and storing a series of SCF steps done between - geometric optimization steps. - """ - - iter_type: str = None - etype: str = None - iter_flag: str = None - converged: bool = False - converged_reason: str = None - slices: list[JEiter] = field(default_factory=list) - - @classmethod - def from_text_slice( - cls, text_slice: list[str], iter_type: str = "ElecMinimize", etype: str = "F" - ) -> JEiters: - """Return JEiters object. - - Create a JEiters object from a slice of an out file's text - corresponding to a series of SCF steps. - - Parameters - ---------- - text_slice : list[str] - A slice of text from a JDFTx out file corresponding to a series of - SCF steps - iter_type: str - The type of electronic minimization step - etype: str - The type of energy component - """ - line_collections, lines_collect = gather_line_collections(iter_type, text_slice) - # instance = cls.from_lines_collect(line_collections[-1], iter_type, etype) - instance = cls() - instance.iter_flag = f"{iter_type}: Iter:" - instance.iter_type = iter_type - instance.etype = etype - instance.slices = [] - for _lines_collect in line_collections: - instance.slices.append( - JEiter.from_lines_collect(_lines_collect, iter_type, etype) - ) - if len(lines_collect): - instance.parse_ending_lines(lines_collect) - lines_collect = [] - return instance - - def parse_text_slice(self, text_slice: list[str]) -> None: - """Parse text slice. - - Parse a slice of text from a JDFTx out file corresponding to a series - of SCF steps. - - Parameters - ---------- - text_slice: list[str] - A slice of text from a JDFTx out file corresponding to a series of - SCF steps - """ - lines_collect = [] - _iter_flag = f"{self.iter_type}: Iter:" - for line_text in text_slice: - if len(line_text.strip()): - lines_collect.append(line_text) - if _iter_flag in line_text: - self.slices.append( - JEiter.from_lines_collect( - lines_collect, self.iter_type, self.etype - ) - ) - lines_collect = [] - else: - break - if len(lines_collect): - self.parse_ending_lines(lines_collect) - lines_collect = [] - - def parse_ending_lines(self, ending_lines: list[str]) -> None: - """Parse ending lines. - - Parses the ending lines of text from a JDFTx out file corresponding to - a series of SCF steps. - - Parameters - ---------- - ending_lines: list[str] - The ending lines of text from a JDFTx out file corresponding to a - series of SCF steps - """ - for i, line in enumerate(ending_lines): - if self.is_converged_line(i, line): - self.read_converged_line(line) - - def is_converged_line(self, i: int, line_text: str) -> bool: - """Return True if converged line. - - Return True if the line_text is the start of a log message about - convergence for a JDFTx optimization step - - Parameters - ---------- - i: int - The index of the line in the text slice - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message about - convergence for a JDFTx optimization step - """ - return f"{self.iter_type}: Converged" in line_text - - def read_converged_line(self, line_text: str) -> None: - """Set class variables converged and converged_reason. - - Read the convergence message from a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file containing a message about - convergence for a JDFTx optimization step - """ - self.converged = True - self.converged_reason = line_text.split("(")[1].split(")")[0].strip() - - def __getatr__(self, name: str) -> Any: - """Return attribute value. - - Return the value of an attribute. - - Parameters - ---------- - name: str - The name of the attribute - - Returns - ------- - value - The value of the attribute - """ - if not hasattr(self, name): - if not hasattr(self.slices[-1], name): - raise AttributeError(f"{self.__class__.__name__} not found: {name}") - return getattr(self.slices[-1], name) - return getattr(self, name) - - def __getitem__(self, key: int | str) -> JEiter | Any: - """Return item. - - Return the value of an item. - - Parameters - ---------- - key: int | str - The key of the item - - Returns - ------- - val - The value of the item - """ - val = None - if type(key) is int: - val = self.getitem_int(key) - if type(key) is str: - val = self.getitem_str(key) - return val - - def getitem_int(self, key: int) -> JEiter: - """Return JEiter object. - - Return the JEiter object at the key index. - - Parameters - ---------- - key: int - The index of the JEiter object - - Returns - ------- - jeiter: JEiter - The JEiter object at the key index - """ - return self.slices[key] - - def getitem_str(self, key: str) -> Any: - """Return attribute value. - - Return the value of an attribute. - - Parameters - ---------- - key: str - The name of the attribute - - Returns - ------- - value - The value of the attribute - """ - return getattr(self, key) - - def __len__(self) -> int: - """Return length of JEiters object. - - Returns the number of SCF steps in the JEiters object. - - Returns - ------- - length: int - The number of SCF steps in the JEiters object - """ - return len(self.slices) diff --git a/src/atomate2/jdftx/io/jminsettings.py b/src/atomate2/jdftx/io/jminsettings.py deleted file mode 100644 index 05809830da..0000000000 --- a/src/atomate2/jdftx/io/jminsettings.py +++ /dev/null @@ -1,325 +0,0 @@ -"""Store generic minimization settings read from a JDFTx out file. - -This module contains the JMinSettings class for storing generic minimization -and mutants for storing specific minimization settings read from a JDFTx out -file. -""" - -from dataclasses import dataclass - - -@dataclass -class JMinSettings: - """Store generic minimization settings read from a JDFTx out file. - - Store generic minimization settings read from a JDFTx out file. - """ - - dirupdatescheme: str = None - linminmethod: str = None - niterations: int = None - history: int = None - knormthreshold: float = None - energydiffthreshold: float = None - nenergydiff: int = None - alphatstart: float = None - alphatmin: float = None - updateteststepsize: bool = None - alphatreducefactor: float = None - alphatincreasefactor: float = None - nalphaadjustmax: int = None - wolfeenergy: float = None - wolfegradient: float = None - fdtest: bool = None - maxthreshold: bool = None - start_flag: str = None - - def __init__( - self, - dirupdatescheme: str = None, - linminmethod: str = None, - niterations: int = None, - history: int = None, - knormthreshold: float = None, - energydiffthreshold: float = None, - nenergydiff: int = None, - alphatstart: float = None, - alphatmin: float = None, - updateteststepsize: bool = None, - alphatreducefactor: float = None, - alphatincreasefactor: float = None, - nalphaadjustmax: int = None, - wolfeenergy: float = None, - wolfegradient: float = None, - fdtest: bool = None, - maxthreshold: bool = None, - ) -> None: - """Initialize a generic JMInSettings class. - - Parameters - ---------- - dirupdatescheme : str - The direction update scheme used in the minimization. - linminmethod : str - The line minimization method used in the minimization. - niterations : int - The number of iterations used in the minimization. - history : int - The number of previous steps used in the minimization. - knormthreshold : float - The threshold for the norm of the gradient. - energydiffthreshold : float - The threshold for the energy difference. - nenergydiff : int - The number of energy differences. - alphatstart : float - The starting step size. - alphatmin : float - The minimum step size. - updateteststepsize : bool - Whether to update the step size. - alphatreducefactor : float - The factor by which to reduce the step size. - alphatincreasefactor : float - The factor by which to increase the step size. - nalphaadjustmax : int - The maximum number of step size adjustments. - wolfeenergy : float - The energy Wolfe condition. - wolfegradient : float - The gradient Wolfe condition. - fdtest : bool - Whether to use finite difference testing. - maxthreshold : bool - Whether to use the maximum threshold. - """ - # pre-commit was not a fan of the _assign_type method - self.dirupdatescheme = None if dirupdatescheme is None else str(dirupdatescheme) - self.linminmethod = None if linminmethod is None else str(linminmethod) - self.niterations = None if niterations is None else int(niterations) - self.history = None if history is None else int(history) - self.knormthreshold = None if knormthreshold is None else float(knormthreshold) - self.energydiffthreshold = ( - None if energydiffthreshold is None else float(energydiffthreshold) - ) - self.nenergydiff = None if nenergydiff is None else int(nenergydiff) - self.alphatstart = None if alphatstart is None else float(alphatstart) - self.alphatmin = None if alphatmin is None else float(alphatmin) - self.updateteststepsize = ( - None if updateteststepsize is None else bool(updateteststepsize) - ) - self.alphatreducefactor = ( - None if alphatreducefactor is None else float(alphatreducefactor) - ) - self.alphatincreasefactor = ( - None if alphatincreasefactor is None else float(alphatincreasefactor) - ) - self.nalphaadjustmax = None if nalphaadjustmax is None else int(nalphaadjustmax) - self.wolfeenergy = None if wolfeenergy is None else float(wolfeenergy) - self.wolfegradient = None if wolfegradient is None else float(wolfegradient) - self.fdtest = None if fdtest is None else bool(fdtest) - self.maxthreshold = None if maxthreshold is None else bool(maxthreshold) - - -@dataclass -class JMinSettingsElectronic(JMinSettings): - """JMInSettings mutant for electronic minimization settings. - - A class for storing electronic minimization settings read from a - JDFTx out file. - """ - - start_flag: str = "electronic-minimize" - - def __init__( - self, - dirupdatescheme: str = None, - linminmethod: str = None, - niterations: int = None, - history: int = None, - knormthreshold: float = None, - energydiffthreshold: float = None, - nenergydiff: int = None, - alphatstart: float = None, - alphatmin: float = None, - updateteststepsize: bool = None, - alphatreducefactor: float = None, - alphatincreasefactor: float = None, - nalphaadjustmax: int = None, - wolfeenergy: float = None, - wolfegradient: float = None, - fdtest: bool = None, - maxthreshold: bool = None, - ) -> None: - super().__init__( - dirupdatescheme=dirupdatescheme, - linminmethod=linminmethod, - niterations=niterations, - history=history, - knormthreshold=knormthreshold, - energydiffthreshold=energydiffthreshold, - nenergydiff=nenergydiff, - alphatstart=alphatstart, - alphatmin=alphatmin, - updateteststepsize=updateteststepsize, - alphatreducefactor=alphatreducefactor, - alphatincreasefactor=alphatincreasefactor, - nalphaadjustmax=nalphaadjustmax, - wolfeenergy=wolfeenergy, - wolfegradient=wolfegradient, - fdtest=fdtest, - maxthreshold=maxthreshold, - ) - - -@dataclass -class JMinSettingsFluid(JMinSettings): - """JMInSettings mutant for fluid minimization settings. - - A class for storing fluid minimization settings read from a - JDFTx out file. - """ - - start_flag: str = "fluid-minimize" - - def __init__( - self, - dirupdatescheme: str = None, - linminmethod: str = None, - niterations: int = None, - history: int = None, - knormthreshold: float = None, - energydiffthreshold: float = None, - nenergydiff: int = None, - alphatstart: float = None, - alphatmin: float = None, - updateteststepsize: bool = None, - alphatreducefactor: float = None, - alphatincreasefactor: float = None, - nalphaadjustmax: int = None, - wolfeenergy: float = None, - wolfegradient: float = None, - fdtest: bool = None, - maxthreshold: bool = None, - ) -> None: - super().__init__( - dirupdatescheme=dirupdatescheme, - linminmethod=linminmethod, - niterations=niterations, - history=history, - knormthreshold=knormthreshold, - energydiffthreshold=energydiffthreshold, - nenergydiff=nenergydiff, - alphatstart=alphatstart, - alphatmin=alphatmin, - updateteststepsize=updateteststepsize, - alphatreducefactor=alphatreducefactor, - alphatincreasefactor=alphatincreasefactor, - nalphaadjustmax=nalphaadjustmax, - wolfeenergy=wolfeenergy, - wolfegradient=wolfegradient, - fdtest=fdtest, - maxthreshold=maxthreshold, - ) - - -@dataclass -class JMinSettingsLattice(JMinSettings): - """JMInSettings mutant for lattice minimization settings. - - A class for storing lattice minimization settings read from a - JDFTx out file. - """ - - start_flag: str = "lattice-minimize" - - def __init__( - self, - dirupdatescheme: str = None, - linminmethod: str = None, - niterations: int = None, - history: int = None, - knormthreshold: float = None, - energydiffthreshold: float = None, - nenergydiff: int = None, - alphatstart: float = None, - alphatmin: float = None, - updateteststepsize: bool = None, - alphatreducefactor: float = None, - alphatincreasefactor: float = None, - nalphaadjustmax: int = None, - wolfeenergy: float = None, - wolfegradient: float = None, - fdtest: bool = None, - maxthreshold: bool = None, - ) -> None: - super().__init__( - dirupdatescheme=dirupdatescheme, - linminmethod=linminmethod, - niterations=niterations, - history=history, - knormthreshold=knormthreshold, - energydiffthreshold=energydiffthreshold, - nenergydiff=nenergydiff, - alphatstart=alphatstart, - alphatmin=alphatmin, - updateteststepsize=updateteststepsize, - alphatreducefactor=alphatreducefactor, - alphatincreasefactor=alphatincreasefactor, - nalphaadjustmax=nalphaadjustmax, - wolfeenergy=wolfeenergy, - wolfegradient=wolfegradient, - fdtest=fdtest, - maxthreshold=maxthreshold, - ) - - -@dataclass -class JMinSettingsIonic(JMinSettings): - """JMInSettings mutant for ionic minimization settings. - - A class for storing ionic minimization settings read from a - JDFTx out file. - """ - - start_flag: str = "ionic-minimize" - - def __init__( - self, - dirupdatescheme: str = None, - linminmethod: str = None, - niterations: int = None, - history: int = None, - knormthreshold: float = None, - energydiffthreshold: float = None, - nenergydiff: int = None, - alphatstart: float = None, - alphatmin: float = None, - updateteststepsize: bool = None, - alphatreducefactor: float = None, - alphatincreasefactor: float = None, - nalphaadjustmax: int = None, - wolfeenergy: float = None, - wolfegradient: float = None, - fdtest: bool = None, - maxthreshold: bool = None, - ) -> None: - super().__init__( - dirupdatescheme=dirupdatescheme, - linminmethod=linminmethod, - niterations=niterations, - history=history, - knormthreshold=knormthreshold, - energydiffthreshold=energydiffthreshold, - nenergydiff=nenergydiff, - alphatstart=alphatstart, - alphatmin=alphatmin, - updateteststepsize=updateteststepsize, - alphatreducefactor=alphatreducefactor, - alphatincreasefactor=alphatincreasefactor, - nalphaadjustmax=nalphaadjustmax, - wolfeenergy=wolfeenergy, - wolfegradient=wolfegradient, - fdtest=fdtest, - maxthreshold=maxthreshold, - ) diff --git a/src/atomate2/jdftx/io/joutstructure.py b/src/atomate2/jdftx/io/joutstructure.py deleted file mode 100644 index 6c4d951cc5..0000000000 --- a/src/atomate2/jdftx/io/joutstructure.py +++ /dev/null @@ -1,639 +0,0 @@ -"""Class object for storing a single JDFTx optimization step. - -A mutant of the pymatgen Structure class for flexibility in holding JDFTx -""" - -from __future__ import annotations - -from typing import ClassVar, TypeVar - -import numpy as np -from pymatgen.core.structure import Lattice, Structure -from pymatgen.core.units import Ha_to_eV, bohr_to_ang - -from pymatgen.io.jdftx.jeiters import JEiters -from pymatgen.io.jdftx.joutstructure_helpers import ( - _get_colon_var_t1, - correct_iter_type, - is_charges_line, - is_ecomp_start_line, - is_forces_start_line, - is_lattice_start_line, - is_lowdin_start_line, - is_moments_line, - is_posns_start_line, - is_strain_start_line, - is_stress_start_line, -) - -T = TypeVar("T", bound="JOutStructure") - - -class JOutStructure(Structure): - """Class object for storing a single JDFTx optimization step. - - A mutant of the pymatgen Structure class for flexibility in holding JDFTx - optimization data. - """ - - iter_type: str = None - etype: str = None - eiter_type: str = None - emin_flag: str = None - ecomponents: dict = None - elecmindata: JEiters = None - stress: np.ndarray = None - strain: np.ndarray = None - iter: int = None - E: float = None - grad_k: float = None - alpha: float = None - linmin: float = None - t_s: float = None - geom_converged: bool = False - geom_converged_reason: str = None - line_types: ClassVar[list[str]] = [ - "emin", - "lattice", - "strain", - "stress", - "posns", - "forces", - "ecomp", - "lowdin", - "opt", - ] - - def __init__( - self, - lattice: np.ndarray, - species: list[str], - coords: list[np.ndarray], - site_properties: dict[str, list], - ) -> None: - super().__init__( - lattice=lattice, - species=species, - coords=coords, - site_properties=site_properties, - ) - - @classmethod - def from_text_slice( - cls, - text_slice: list[str], - eiter_type: str = "ElecMinimize", - iter_type: str = "IonicMinimize", - emin_flag: str = "---- Electronic minimization -------", - ) -> JOutStructure: - """Return JOutStructure object. - - Create a JAtoms object from a slice of an out file's text corresponding - to a single step of a native JDFTx optimization. - - Parameters - ---------- - text_slice: list[str] - A slice of text from a JDFTx out file corresponding to a single - optimization step / SCF cycle - eiter_type: str - The type of electronic minimization step - iter_type: str - The type of optimization step - emin_flag: str - The flag that indicates the start of a log message for a JDFTx - optimization step - """ - instance = cls(lattice=np.eye(3), species=[], coords=[], site_properties={}) - if iter_type not in ["IonicMinimize", "LatticeMinimize"]: - iter_type = correct_iter_type(iter_type) - instance.eiter_type = eiter_type - instance.iter_type = iter_type - instance.emin_flag = emin_flag - line_collections = instance.init_line_collections() - for line in text_slice: - read_line = False - for line_type in line_collections: - sdict = line_collections[line_type] - if sdict["collecting"]: - lines, getting, got = instance.collect_generic_line( - line, sdict["lines"] - ) - sdict["lines"] = lines - sdict["collecting"] = getting - sdict["collected"] = got - read_line = True - break - if not read_line: - for line_type in line_collections: - if ( - not line_collections[line_type]["collected"] - ) and instance.is_generic_start_line(line, line_type): - line_collections[line_type]["collecting"] = True - line_collections[line_type]["lines"].append(line) - break - - # ecomponents needs to be parsed before emin to set etype - instance.parse_ecomp_lines(line_collections["ecomp"]["lines"]) - instance.parse_emin_lines(line_collections["emin"]["lines"]) - # Lattice must be parsed before posns/forces in case of direct - # coordinates - instance.parse_lattice_lines(line_collections["lattice"]["lines"]) - instance.parse_posns_lines(line_collections["posns"]["lines"]) - instance.parse_forces_lines(line_collections["forces"]["lines"]) - # Strain and stress can be parsed in any order - instance.parse_strain_lines(line_collections["strain"]["lines"]) - instance.parse_stress_lines(line_collections["stress"]["lines"]) - # Lowdin must be parsed after posns - instance.parse_lowdin_lines(line_collections["lowdin"]["lines"]) - # Opt line must be parsed after ecomp - instance.parse_opt_lines(line_collections["opt"]["lines"]) - - return instance - - def init_line_collections(self) -> dict: - """Initialize line collection dict. - - Initialize a dictionary of line collections for each type of line in a - JDFTx out file. - - Returns - ------- - line_collections: dict - A dictionary of line collections for each type of line in a JDFTx - out file - """ - line_collections = {} - for line_type in self.line_types: - line_collections[line_type] = { - "lines": [], - "collecting": False, - "collected": False, - } - return line_collections - - def is_emin_start_line(self, line_text: str) -> bool: - """Return True if emin start line. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return self.emin_flag in line_text - - def is_opt_start_line(self, line_text: str) -> bool: - """Return True if opt start line. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = f"{self.iter_type}:" in line_text - return is_line and "Iter:" in line_text - - def get_etype_from_emin_lines(self, emin_lines: list[str]) -> str: - """Return energy type string. - - Return the type of energy from the electronic minimization data of a - JDFTx out file. - - Parameters - ---------- - emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the - electronic minimization data - - Returns - ------- - etype: str - The type of energy from the electronic minimization data of a JDFTx - out file - """ - etype = None - for line in emin_lines: - if "F:" in line: - etype = "F" - break - if "G:" in line: - etype = "G" - break - if "Etot:" in line: - etype = "Etot" - break - return etype - - def set_etype_from_emin_lines(self, emin_lines: list[str]) -> None: - """Set etype class variable. - - Set the type of energy from the electronic minimization data of a - JDFTx out file. - - Parameters - ---------- - emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the - electronic minimization data - """ - self.etype = self.get_etype_from_emin_lines(emin_lines) - if self.etype is None: - raise ValueError( - "Could not determine energy type from electronic minimization \ - data" - ) - - def parse_emin_lines(self, emin_lines: list[str]) -> None: - """Parse electronic minimization lines. - - Parse the lines of text corresponding to the electronic minimization - data of a JDFTx out file. - - Parameters - ---------- - emin_lines: list[str] - A list of lines of text from a JDFTx out file containing the - electronic minimization data - """ - if len(emin_lines): - if self.etype is None: - self.set_etype_from_emin_lines(emin_lines) - self.elecmindata = JEiters.from_text_slice( - emin_lines, iter_type=self.eiter_type, etype=self.etype - ) - - def parse_lattice_lines(self, lattice_lines: list[str]) -> None: - """Parse lattice lines. - - Parse the lines of text corresponding to the lattice vectors of a - JDFTx out file. - - Parameters - ---------- - lattice_lines: list[str] - A list of lines of text from a JDFTx out file containing the - lattice vectors - """ - r = None - if len(lattice_lines): - r = self._brkt_list_of_3x3_to_nparray(lattice_lines, i_start=2) - r = r.T * bohr_to_ang - self.lattice = Lattice(r) - - def parse_strain_lines(self, strain_lines: list[str]) -> None: - """Parse strain lines. - - Parse the lines of text corresponding to the strain tensor of a - JDFTx out file. - - Parameters - ---------- - strain_lines: list[str] - A list of lines of text from a JDFTx out file containing the - strain tensor - """ - st = None - if len(strain_lines): - st = self._brkt_list_of_3x3_to_nparray(strain_lines, i_start=1) - st = st.T * 1 # Conversion factor? - self.strain = st - - def parse_stress_lines(self, stress_lines: list[str]) -> None: - """Parse stress lines. - - Parse the lines of text corresponding to the stress tensor of a - JDFTx out file. - - Parameters - ---------- - stress_lines: list[str] - A list of lines of text from a JDFTx out file containing the - stress tensor - """ - st = None - if len(stress_lines): - st = self._brkt_list_of_3x3_to_nparray(stress_lines, i_start=1) - st = st.T * 1 # Conversion factor? - self.stress = st - - def parse_posns_lines(self, posns_lines: list[str]) -> None: - """Parse positions lines. - - Parse the lines of text corresponding to the positions of a - JDFTx out file - - Parameters - ---------- - posns_lines: list[str] - A list of lines of text from a JDFTx out file - """ - natoms = len(posns_lines) - 1 - coords_type = posns_lines[0].split("positions in")[1] - coords_type = coords_type.strip().split()[0].strip() - posns = [] - names = [] - for i in range(natoms): - line = posns_lines[i + 1] - name = line.split()[1].strip() - posn = np.array([float(x.strip()) for x in line.split()[2:5]]) - names.append(name) - posns.append(posn) - posns = np.array(posns) - if coords_type.lower() != "cartesian": - posns = np.dot(posns, self.lattice.matrix) - else: - posns *= bohr_to_ang - for i in range(natoms): - self.append(species=names[i], coords=posns[i], coords_are_cartesian=True) - - def parse_forces_lines(self, forces_lines: list[str]) -> None: - """Parse forces lines. - - Parse the lines of text corresponding to the forces of a - JDFTx out file. - - Parameters - ---------- - forces_lines: list[str] - A list of lines of text from a JDFTx out file containing the forces - """ - natoms = len(forces_lines) - 1 - coords_type = forces_lines[0].split("Forces in")[1] - coords_type = coords_type.strip().split()[0].strip() - forces = [] - for i in range(natoms): - line = forces_lines[i + 1] - force = np.array([float(x.strip()) for x in line.split()[2:5]]) - forces.append(force) - forces = np.array(forces) - if coords_type.lower() != "cartesian": - forces = np.dot( - forces, self.lattice.matrix - ) # TODO: Double check this conversion - # (since self.cell is in Ang, and I need the forces in eV/ang, how - # would you convert forces from direct coordinates into cartesian?) - else: - forces *= 1 / bohr_to_ang - forces *= Ha_to_eV - self.forces = forces - - def parse_ecomp_lines(self, ecomp_lines: list[str]) -> None: - """Parse energy component lines. - - Parse the lines of text corresponding to the energy components of a - JDFTx out file - - Parameters - ---------- - ecomp_lines: list[str] - A list of lines of text from a JDFTx out file - """ - self.ecomponents = {} - for line in ecomp_lines: - if " = " in line: - lsplit = line.split(" = ") - key = lsplit[0].strip() - val = float(lsplit[1].strip()) - self.ecomponents[key] = val * Ha_to_eV - if (self.etype is None) and (key in ["F", "G"]): - self.etype = key - - def parse_lowdin_lines(self, lowdin_lines: list[str]) -> None: - """Parse Lowdin lines. - - Parse the lines of text corresponding to a Lowdin population analysis - in a JDFTx out file - - Parameters - ---------- - lowdin_lines: list[str] - A list of lines of text from a JDFTx out file - """ - charges_dict: dict[str, list[float]] = {} - moments_dict: dict[str, list[float]] = {} - for line in lowdin_lines: - if is_charges_line(line): - charges_dict = self.parse_lowdin_line(line, charges_dict) - elif is_moments_line(line): - moments_dict = self.parse_lowdin_line(line, moments_dict) - names = [s.name for s in self.species] - charges = None - moments = None - if len(charges_dict): - charges = np.zeros(len(names)) - for el in charges_dict: - idcs = [int(i) for i in range(len(names)) if names[i] == el] - for i, idx in enumerate(idcs): - charges[idx] += charges_dict[el][i] - if len(moments_dict): - moments = np.zeros(len(names)) - for el in moments_dict: - idcs = [i for i in range(len(names)) if names[i] == el] - for i, idx in enumerate(idcs): - moments[idx] += moments_dict[el][i] - self.charges = charges - self.magnetic_moments = moments - - def parse_lowdin_line( - self, lowdin_line: str, lowdin_dict: dict[str, list[float]] - ) -> dict[str, list[float]]: - """Parse Lowdin line. - - Parse a line of text from a JDFTx out file corresponding to a - Lowdin population analysis - - Parameters - ---------- - lowdin_line: str - A line of text from a JDFTx out file - lowdin_dict: dict[str, list[float]] - A dictionary of Lowdin population analysis data - - Returns - ------- - lowdin_dict: dict[str, float] - A dictionary of Lowdin population analysis data - """ - tokens = [v.strip() for v in lowdin_line.strip().split()] - name = tokens[2] - vals = [float(x) for x in tokens[3:]] - lowdin_dict[name] = vals - return lowdin_dict - - def is_opt_conv_line(self, line_text: str) -> bool: - """Return True if line_text is geom opt convergence line. - - Return True if the line_text is the end of a JDFTx optimization step - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the end of a JDFTx optimization step - """ - return f"{self.iter_type}: Converged" in line_text - - def parse_opt_lines(self, opt_lines: list[str]) -> None: - """Parse optimization lines. - - Parse the lines of text corresponding to the optimization step of a - JDFTx out file - - Parameters - ---------- - opt_lines: list[str] - A list of lines of text from a JDFTx out file - """ - if len(opt_lines): - for line in opt_lines: - if self.is_opt_start_line(line): - n_iter = int(_get_colon_var_t1(line, "Iter:")) - self.iter = n_iter - en = _get_colon_var_t1(line, f"{self.etype}:") - self.E = en * Ha_to_eV - grad_k = _get_colon_var_t1(line, "|grad|_K: ") - self.grad_k = grad_k - alpha = _get_colon_var_t1(line, "alpha: ") - self.alpha = alpha - linmin = _get_colon_var_t1(line, "linmin: ") - self.linmin = linmin - t_s = _get_colon_var_t1(line, "t[s]: ") - self.t_s = t_s - elif self.is_opt_conv_line(line): - self.geom_converged = True - self.geom_converged_reason = ( - line.split("(")[1].split(")")[0].strip() - ) - - def is_generic_start_line(self, line_text: str, line_type: str) -> bool: - # I am choosing to map line_type to a function this way because - # I've had horrible experiences with storing functions in dictionaries - # in the past - """Return True if the line_text is start of line_type log message. - - Return True if the line_text is the start of a section of the - JDFTx out file corresponding to the line_type. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - line_type: str - The type of line to check for - - Returns - ------- - is_line: bool - True if the line_text is the start of a section of the - JDFTx out file - """ - if line_type == "lowdin": - return is_lowdin_start_line(line_text) - if line_type == "opt": - return self.is_opt_start_line(line_text) - if line_type == "ecomp": - return is_ecomp_start_line(line_text) - if line_type == "forces": - return is_forces_start_line(line_text) - if line_type == "posns": - return is_posns_start_line(line_text) - if line_type == "stress": - return is_stress_start_line(line_text) - if line_type == "strain": - return is_strain_start_line(line_text) - if line_type == "lattice": - return is_lattice_start_line(line_text) - if line_type == "emin": - return self.is_emin_start_line(line_text) - raise ValueError(f"Unrecognized line type {line_type}") - - def collect_generic_line( - self, line_text: str, generic_lines: list[str] - ) -> tuple[list[str], bool, bool]: - """Collect generic log line. - - Collect a line of text into a list of lines if the line is not empty, - and otherwise updates the collecting and collected flags. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - generic_lines: list[str] - A list of lines of text of the same type - - Returns - ------- - generic_lines: list[str] - A list of lines of text of the same type - collecting: bool - True if the line_text is not empty - collected: bool - True if the line_text is empty (end of section) - """ - collecting = True - collected = False - if not len(line_text.strip()): - collecting = False - collected = True - else: - generic_lines.append(line_text) - return generic_lines, collecting, collected - - def _brkt_list_of_3_to_nparray(self, line: str) -> np.ndarray: - """Return 3x1 numpy array. - - Convert a string of the form "[ x y z ]" to a 3x1 numpy array - - Parameters - ---------- - line: str - A string of the form "[ x y z ]" - """ - return np.array([float(x) for x in line.split()[1:-1]]) - - def _brkt_list_of_3x3_to_nparray( - self, lines: list[str], i_start: int = 0 - ) -> np.ndarray: - """Return 3x3 numpy array. - - Convert a list of strings of the form "[ x y z ]" to a 3x3 numpy array - - Parameters - ---------- - lines: list[str] - A list of strings of the form "[ x y z ]" - i_start: int - The index of the first line in lines - - Returns - ------- - out: np.ndarray - A 3x3 numpy array - """ - out = np.zeros([3, 3]) - for i in range(3): - out[i, :] += self._brkt_list_of_3_to_nparray(lines[i + i_start]) - return out diff --git a/src/atomate2/jdftx/io/joutstructure_helpers.py b/src/atomate2/jdftx/io/joutstructure_helpers.py deleted file mode 100644 index 945da038e5..0000000000 --- a/src/atomate2/jdftx/io/joutstructure_helpers.py +++ /dev/null @@ -1,223 +0,0 @@ -def _get_colon_var_t1(linetext: str, lkey: str) -> float | None: - """ Return float val from '...lkey: val...' in linetext. - - Read a float from an elec minimization line assuming value appears as - "... lkey value ...". - - Parameters - ---------- - linetext: str - A line of text from a JDFTx out file - lkey: str - A string that appears before the float value in linetext - """ - colon_var = None - if lkey in linetext: - colon_var = float(linetext.split(lkey)[1].strip().split(" ")[0]) - return colon_var - - -def correct_iter_type(iter_type: str | None) -> str | None: - """ Return recognizable iter_type string. - - Correct the iter_type string to match the JDFTx convention. - - Parameters - ---------- - iter_type: - The type of optimization step - - Returns - ------- - iter_type: str | None - The corrected type of optimization step - """ - if iter_type is not None: - if "lattice" in iter_type.lower(): - iter_type = "LatticeMinimize" - elif "ionic" in iter_type.lower(): - iter_type = "IonicMinimize" - else: - iter_type = None - return iter_type - - -def is_strain_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of strain log message. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "# Strain tensor in" in line_text - - -def is_lattice_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of lattice log message. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "# Lattice vectors:" in line_text - - -def is_forces_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of forces log message. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - is_line = "# Forces in" in line_text - return is_line - - -def is_stress_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of stress log message. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "# Stress tensor in" in line_text - - -def is_posns_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of posns log message. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file containing the positions of atoms - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "# Ionic positions" in line_text - - -def is_ecomp_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of ecomp log message. - - Return True if the line_text is the start of a log message for a JDFTx - optimization step. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a log message for a JDFTx - optimization step - """ - return "# Energy components" in line_text - - -def is_lowdin_start_line(line_text: str) -> bool: - """ Return True if the line_text is the start of Lowdin log message. - - Return True if the line_text is the start of a Lowdin population analysis - in a JDFTx out file. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is the start of a Lowdin population analysis in a - JDFTx out file - """ - return "#--- Lowdin population analysis ---" in line_text - - -def is_charges_line(line_text: str) -> bool: - """ Return True if the line_text is start of charges log message. - - Return True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population analysis. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population - """ - return "oxidation-state" in line_text - - -def is_moments_line(line_text: str) -> bool: - """ Return True if the line_text is start of moments log message. - - Return True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population analysis. - - Parameters - ---------- - line_text: str - A line of text from a JDFTx out file - - Returns - ------- - is_line: bool - True if the line_text is a line of text from a JDFTx out file - corresponding to a Lowdin population - """ - return "magnetic-moments" in line_text \ No newline at end of file diff --git a/src/atomate2/jdftx/io/joutstructures.py b/src/atomate2/jdftx/io/joutstructures.py deleted file mode 100644 index ffc1cbc4eb..0000000000 --- a/src/atomate2/jdftx/io/joutstructures.py +++ /dev/null @@ -1,293 +0,0 @@ -"""Module for JOutStructures class. - -This module contains the JOutStructures class for storing a series of -JOutStructure. -""" - -from __future__ import annotations - -from dataclasses import dataclass, field -from typing import Any - -from pymatgen.io.jdftx.joutstructure import JOutStructure -from pymatgen.io.jdftx.joutstructure_helpers import ( - correct_iter_type, - is_lowdin_start_line, -) - -elec_min_start_flag: str = "-------- Electronic minimization -----------" - - -def get_start_idx( - out_slice: list[str], - out_slice_start_flag: str = elec_min_start_flag, -) -> int: - """Return index of first line of first structure. - - Return the index of the first line of the first structure in the out_slice. - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - - Returns - ------- - i: int - The index of the first line of the first structure in the out_slice - """ - for i, line in enumerate(out_slice): - if out_slice_start_flag in line: - return i - return i - - -def get_step_bounds( - out_slice: list[str], - out_slice_start_flag: str = elec_min_start_flag, -) -> list[list[int]]: - """Return list of boundary indices for each structure in out_slice. - - Return a list of lists of integers where each sublist contains the start and end - of an individual optimization step (or SCF cycle if no optimization). - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - - Returns - ------- - bounds_list: list[list[int, int]] - A list of lists of integers where each sublist contains the start and end - of an individual optimization step (or SCF cycle if no optimization) - """ - bounds_list = [] - bounds = None - end_started = False - for i, line in enumerate(out_slice): - if not end_started: - if out_slice_start_flag in line: - bounds = [i] - elif (bounds is not None) and (is_lowdin_start_line(line)): - end_started = True - elif not len(line.strip()): - bounds.append(i) - bounds_list.append(bounds) - bounds = None - end_started = False - return bounds_list - - -@dataclass -class JOutStructures: - """Class for storing a series of JStructure objects. - - A class for storing a series of JStructure objects. - """ - - out_slice_start_flag = "-------- Electronic minimization -----------" - iter_type: str = None - geom_converged: bool = False - geom_converged_reason: str = None - elec_converged: bool = False - elec_converged_reason: str = None - _t_s: float = None - slices: list[JOutStructure] = field(default_factory=list) - - @classmethod - def from_out_slice( - cls, out_slice: list[str], iter_type: str = "IonicMinimize" - ) -> JOutStructures: - """Return JStructures object. - - Create a JStructures object from a slice of an out file's text - corresponding to a single JDFTx call. - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - """ - instance = cls() - if iter_type not in ["IonicMinimize", "LatticeMinimize"]: - iter_type = correct_iter_type(iter_type) - instance.iter_type = iter_type - start_idx = get_start_idx(out_slice) - instance.set_joutstructure_list(out_slice[start_idx:]) - if instance.iter_type is None and len(instance) > 1: - raise Warning( - "iter type interpreted as single-point calculation, but \ - multiple structures found" - ) - return instance - - @property - def t_s(self) -> float: - """Return time of calculation. - - Return the total time in seconds for the calculation. - - Returns - ------- - t_s: float - The total time in seconds for the calculation - """ - if self._t_s is not None: - return self._t_s - if len(self): - if self.iter_type in ["single point", None]: - self._t_s = self[-1].elecmindata[-1].t_s - else: - self._t_s = self[-1].t_s - return self._t_s - - def get_joutstructure_list(self, out_slice: list[str]) -> list[JOutStructure]: - """Return list of JOutStructure objects. - - Set relevant variables for the JStructures object by parsing the - out_slice. - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - """ - out_bounds = get_step_bounds(out_slice) - # out_list = [ - # JOutStructure.from_text_slice( - # out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type - # ) - # for bounds in out_bounds - # ] - # for bounds in out_bounds: - # out_list.append( - # JOutStructure.from_text_slice( - # out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type - # ) - # ) - return [ - JOutStructure.from_text_slice( - out_slice[bounds[0] : bounds[1]], iter_type=self.iter_type - ) - for bounds in out_bounds - ] - - def set_joutstructure_list(self, out_slice: list[str]) -> None: - """Set list of JOutStructure objects to slices. - - Set the list of JOutStructure objects to the slices attribute. - - Parameters - ---------- - out_slice: list[str] - A slice of a JDFTx out file (individual call of JDFTx) - """ - out_list = self.get_joutstructure_list(out_slice) - for jos in out_list: - self.slices.append(jos) - - def check_convergence(self) -> None: - """Set convergence flags. - - Check if the geometry and electronic density of last structure in the - list has converged. - """ - jst = self.slices[-1] - if jst.elecmindata.converged: - self.elec_converged = True - self.elec_converged_reason = jst.elecmindata.converged_reason - if jst.geom_converged: - self.geom_converged = True - self.geom_converged_reason = jst.geom_converged_reason - - def __getatr__(self, name: str) -> Any: - """Return attribute value. - - Return the value of an attribute. - - Parameters - ---------- - name: str - The name of the attribute - - Returns - ------- - value - The value of the attribute - """ - if not hasattr(self, name): - if not hasattr(self.slices[-1], name): - raise AttributeError(f"{self.__class__.__name__} not found: {name}") - return getattr(self.slices[-1], name) - return getattr(self, name) - - def __getitem__(self, key: int | str) -> JOutStructure | Any: - """Return item. - - Return the value of an item. - - Parameters - ---------- - key: int | str - The key of the item - - Returns - ------- - val - The value of the item - """ - val = None - if type(key) is int: - val = self.getitem_int(key) - if type(key) is str: - val = self.getitem_str(key) - return val - - def getitem_int(self, key: int) -> JOutStructure: - """Return JOutStructure object. - - Return the JOutStructure object at the key index. - - Parameters - ---------- - key: int - The index of the JOutStructure object - - Returns - ------- - joutstructure: JOutStructure - The JOutStructure object at the key index - """ - return self.slices[key] - - def getitem_str(self, key: str) -> Any: - """Return attribute value. - - Return the value of an attribute. - - Parameters - ---------- - key: str - The name of the attribute - - Returns - ------- - value - The value of the attribute - """ - return getattr(self, key) - - def __len__(self) -> int: - """Return length of JOutStructures object. - - Returns the number of geometric optimization steps in the - JOutStructures object. - - Returns - ------- - length: int - The number of geometric optimization steps in the JOutStructures - object - """ - return len(self.slices) diff --git a/src/atomate2/jdftx/io/latticeminimize.out b/src/atomate2/jdftx/io/latticeminimize.out deleted file mode 100644 index 6bb76b0bb0..0000000000 --- a/src/atomate2/jdftx/io/latticeminimize.out +++ /dev/null @@ -1,6576 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:32:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.41 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total -PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total -PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total -PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total -PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total -PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total -PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total -PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total -PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total -PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total -PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:37:49 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.35 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total -PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total -PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total -PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total -PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total -PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total -PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total -PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:40:38 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 - FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. - FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 - FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 - FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. - FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.58 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 - FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 - FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.829 -ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 - FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.47 -ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 - FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 - FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 - FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 - FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.296 -ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 - FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 - FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 - FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.225 -ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 - FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.251 -ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 - FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 - FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 - FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 - FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.227 -ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 - FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.252e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] -[ -5.05844e-09 1.50167e-06 1.80343e-09 ] -[ -6.45052e-10 1.80343e-09 3.63613e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 -force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 -force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 -force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 -force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 -force B 0.000000000089181 0.000010363745084 0.000001024576714 1 -force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 -force B -0.000000574721566 0.000020250944631 0.000000467978667 1 - -# Energy components: - Eewald = -214.7218140470664878 - EH = 28.5719961571363683 - Eloc = -40.0422816065842255 - Enl = -69.0116182477997597 - EvdW = -0.1193984275041179 - Exc = -90.7880416330360873 - Exc_core = 50.3731920977531473 - KE = 89.2072752081214304 -------------------------------------- - Etot = -246.5306904989797090 - TS = 0.0003221820062828 -------------------------------------- - F = -246.5310126809859810 - -LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.482 -ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 - FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.536 -ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.344e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.23038e-05 5.30331e-05 ] -[ 1.02631e-05 16.379 0.00198389 ] -[ 4.00334e-05 -0.00554623 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69267e-05 4.26059e-08 5.4331e-09 ] -[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] -[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] -[ -2.6207e-09 1.34129e-06 4.43056e-09 ] -[ 1.0734e-09 4.43056e-09 3.64521e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 -ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 -ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 -ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 -ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 -ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 -ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 -ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 -force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 -force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 -force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 -force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 -force B 0.000000010742381 0.000018141959634 0.000000704717162 1 -force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 -force B -0.000000135415601 0.000030436183407 0.000000606166842 1 - -# Energy components: - Eewald = -214.7216898800857336 - EH = 28.5720246970213658 - Eloc = -40.0424125527360886 - Enl = -69.0116613015474059 - EvdW = -0.1193984352710888 - Exc = -90.7880343709147866 - Exc_core = 50.3731921006565670 - KE = 89.2072892570580933 -------------------------------------- - Etot = -246.5306904858190364 - TS = 0.0003222593774852 -------------------------------------- - F = -246.5310127451965343 - -LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.432 -ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.121e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.476 -ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. - FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.402 -ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.224e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.398 -ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. - FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.660e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17788 -9.01146e-05 5.27979e-05 ] -[ 1.10908e-05 16.3779 0.00198263 ] -[ 3.9782e-05 -0.00554927 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] -[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] -[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] -[ -3.48519e-10 8.84741e-07 2.56347e-09 ] -[ -8.31675e-11 2.56347e-09 3.82394e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 -ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 -ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 -ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 -ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 -ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 -ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 -ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 -force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 -force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 -force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 -force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 -force B -0.000000031387175 0.000031700277010 0.000000469458753 1 -force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 -force B -0.000000011657485 0.000029786323842 0.000000316939952 1 - -# Energy components: - Eewald = -214.7214053684233193 - EH = 28.5722945818389888 - Eloc = -40.0429311051848984 - Enl = -69.0116809815140186 - EvdW = -0.1193990991094699 - Exc = -90.7880224653361978 - Exc_core = 50.3731921286497411 - KE = 89.2072622415116001 -------------------------------------- - Etot = -246.5306900675675479 - TS = 0.0003228234624111 -------------------------------------- - F = -246.5310128910299454 - -LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000424 - Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total -PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total -PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total -PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total -PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total -PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total -PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total -PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total -PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total -PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total -PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total -PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total -PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:43:47 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.45 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.38 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total -PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total -PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total -PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total -PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total -PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total -PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total -PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total -PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total -PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total -PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total -PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:49:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total -PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total -PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total -PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total -PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total -PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total -PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total -PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:52:05 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.49 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 - FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. - FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 - FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 - FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. - FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 - FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 - FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.822 -ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 - FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.465 -ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. - FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 - FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 - FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] - SubspaceRotationAdjust: set factor to 0.357 -ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 - FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.292 -ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 - FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 - FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 - FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 - FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 - FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 - FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 - FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 - FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.226 -ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 - FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.216 -ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.249e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] -[ -3.95354e-09 1.54487e-06 1.20787e-09 ] -[ -6.25166e-10 1.20787e-09 3.41483e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 -force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 -force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 -force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 -force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 -force B 0.000000006356690 0.000007101282325 0.000000881417089 1 -force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 -force B -0.000000542136310 0.000017655728352 0.000000354083051 1 - -# Energy components: - Eewald = -214.7218150888479329 - EH = 28.5720094990194511 - Eloc = -40.0422840946638345 - Enl = -69.0116202633650175 - EvdW = -0.1193984755565007 - Exc = -90.7880388249910055 - Exc_core = 50.3731920987926003 - KE = 89.2072646863605172 -------------------------------------- - Etot = -246.5306904632517444 - TS = 0.0003222188807289 -------------------------------------- - F = -246.5310126821324843 - -LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.479 -ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 - FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.159e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.24562e-05 5.30321e-05 ] -[ 1.02056e-05 16.379 0.00198391 ] -[ 4.00324e-05 -0.00554615 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69857e-05 3.32996e-08 5.26561e-09 ] -[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] -[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] -[ -3.82604e-09 1.37517e-06 5.64985e-09 ] -[ 1.04119e-09 5.64985e-09 3.46144e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 -ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 -ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 -ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 -ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 -ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 -ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 -ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 -force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 -force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 -force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 -force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 -force B 0.000000061557964 0.000017089166952 0.000000623707019 1 -force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 -force B -0.000000158771652 0.000027959007599 0.000000540790670 1 - -# Energy components: - Eewald = -214.7216988997853093 - EH = 28.5720336156608710 - Eloc = -40.0424045277521330 - Enl = -69.0116629502477252 - EvdW = -0.1193984904923919 - Exc = -90.7880322974790488 - Exc_core = 50.3731921019174749 - KE = 89.2072809991999378 -------------------------------------- - Etot = -246.5306904489783051 - TS = 0.0003222985846747 -------------------------------------- - F = -246.5310127475629827 - -LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. - FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.535 -ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.401e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. - FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.453 -ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.255e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.389 -ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. - FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.375 -ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.014e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17791 -8.93992e-05 5.27852e-05 ] -[ 1.13607e-05 16.3778 0.00198228 ] -[ 3.97683e-05 -0.00555021 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 0.000102924 2.20413e-07 -3.73735e-08 ] -[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] -[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] -[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] -[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 -ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 -ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 -ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 -ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 -ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 -ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 -ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 -force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 -force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 -force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 -force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 -force B -0.000000027740062 0.000037827991177 0.000000499947470 1 -force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 -force B 0.000000020718327 0.000029101593897 0.000000322650259 1 - -# Energy components: - Eewald = -214.7214222899662559 - EH = 28.5723069202201891 - Eloc = -40.0429216846552762 - Enl = -69.0116827639429999 - EvdW = -0.1193992083073895 - Exc = -90.7880219267241415 - Exc_core = 50.3731921321150651 - KE = 89.2072588085694207 -------------------------------------- - Etot = -246.5306900126914229 - TS = 0.0003228886105675 -------------------------------------- - F = -246.5310129013019775 - -LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000423 - Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) -Done! - -PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total -PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total -PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total -PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total -PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total -PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total -PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total -PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total -PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total -PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total -PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total -PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total -PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total -PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total -PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total -PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/src/atomate2/jdftx/io/outputs.py b/src/atomate2/jdftx/io/outputs.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index c907790747..1dc88c7aeb 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -2,13 +2,14 @@ from __future__ import annotations +import logging +import os from dataclasses import dataclass, field from pathlib import Path from typing import TYPE_CHECKING, Callable -import os from jobflow import Maker, Response, job -import logging + logger = logging.getLogger(__name__) from atomate2.jdftx.sets.base import JdftxInputGenerator @@ -69,6 +70,7 @@ def jdftx_job(method: Callable) -> job: """ return job(method, data=_DATA_OBJECTS, output_schema=TaskDoc) + @dataclass class BaseJdftxMaker(Maker): """ @@ -124,8 +126,6 @@ def make(self, structure: Structure) -> Response: stop_children = should_stop_children(task_doc) - - return Response( stop_children=stop_children, stored_data={}, diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index 84587ba323..27f77061cc 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -7,8 +7,11 @@ from typing import TYPE_CHECKING from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.sets.core import SinglePointSetGenerator, IonicMinSetGenerator, LatticeMinSetGenerator - +from atomate2.jdftx.sets.core import ( + IonicMinSetGenerator, + LatticeMinSetGenerator, + SinglePointSetGenerator, +) if TYPE_CHECKING: from atomate2.jdftx.sets.base import JdftxInputGenerator @@ -22,18 +25,26 @@ class SinglePointMaker(BaseJdftxMaker): """Maker to create JDFTx ionic optimization job""" name: str = "single_point" - input_set_generator: JdftxInputGenerator = field(default_factory=SinglePointSetGenerator) + input_set_generator: JdftxInputGenerator = field( + default_factory=SinglePointSetGenerator + ) + @dataclass class IonicMinMaker(BaseJdftxMaker): """Maker to create JDFTx ionic optimization job""" name: str = "ionic_min" - input_set_generator: JdftxInputGenerator = field(default_factory=IonicMinSetGenerator) + input_set_generator: JdftxInputGenerator = field( + default_factory=IonicMinSetGenerator + ) + @dataclass class LatticeMinMaker(BaseJdftxMaker): """Maker to create JDFTx lattice optimization job""" name: str = "lattice_min" - input_set_generator: JdftxInputGenerator = field(default_factory=LatticeMinSetGenerator) \ No newline at end of file + input_set_generator: JdftxInputGenerator = field( + default_factory=LatticeMinSetGenerator + ) diff --git a/src/atomate2/jdftx/jobs/test_run.py b/src/atomate2/jdftx/jobs/test_run.py index 9ec6ae5dca..a7185ce7f7 100644 --- a/src/atomate2/jdftx/jobs/test_run.py +++ b/src/atomate2/jdftx/jobs/test_run.py @@ -1,8 +1,3 @@ -from atomate2.jdftx.sets.core import IonicMinSetGenerator, LatticeMinSetGenerator -from atomate2.jdftx.jobs.core import IonicMinMaker, LatticeMinMaker -from pymatgen.core import Structure -from pathlib import Path -from jobflow import run_locally from atomate2.jdftx.run import run_jdftx # curr_dir = (Path(__file__).resolve().parent / f"../../../../tests/test_data/structures/Si.cif").resolve() @@ -12,4 +7,3 @@ # responses = run_locally(job, create_folders=True, ensure_success=True) run = run_jdftx() - diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index b263543c1e..092dd55228 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -2,15 +2,13 @@ from __future__ import annotations +import os from typing import Any from custodian.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum -from atomate2 import SETTINGS from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc -import os - class JobType(ValueEnum): @@ -19,13 +17,15 @@ class JobType(ValueEnum): NORMAL = "normal" # Only running through Custodian now, can add DIRECT method later. + def get_jdftx_cmd(): current_dir = os.getcwd() return f"docker run -t --rm -v {current_dir}:/root/research jdftx jdftx" + def run_jdftx( job_type: JobType | str = JobType.NORMAL, - jdftx_cmd: str = None, + jdftx_cmd: str = None, jdftx_job_kwargs: dict[str, Any] = None, ) -> None: jdftx_job_kwargs = jdftx_job_kwargs or {} diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 2bd0180830..0641cc6ac9 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -3,22 +3,20 @@ # mypy: ignore-errors import logging -from dataclasses import asdict from pathlib import Path from typing import Optional, Union from pydantic import BaseModel, Field from pymatgen.core.structure import Structure - from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile + from atomate2.jdftx.schemas.enums import TaskType __author__ = "Cooper Tezak " logger = logging.getLogger(__name__) - class CalculationInput(BaseModel): """Document defining JDFTx calculation inputs.""" @@ -100,10 +98,7 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": "ionic_settings": ionic_settings, } - return cls( - structure=optimized_structure, - parameters=parameters - ) + return cls(structure=optimized_structure, parameters=parameters) class Calculation(BaseModel): diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 438a8e885d..feace965c7 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -80,6 +80,6 @@ ion-species: GBRV_v1.5/$ID_pbe_v1.uspp ### Output Files ### dump-name: jdftx.$VAR dump: - - End: - Dtot: True + - End: + Dtot: True State: True diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 727d0954a4..6ce3ff1aa8 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -10,11 +10,7 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet - -from pymatgen.io.jdftx.jdftxinfile import ( - JDFTXInfile, - JDFTXStructure, -) +from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile, JDFTXStructure if TYPE_CHECKING: from pymatgen.core import Structure @@ -22,10 +18,8 @@ _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") -FILE_NAMES = { - "in": "init.in", - "out": "jdftx.out" -} +FILE_NAMES = {"in": "init.in", "out": "jdftx.out"} + class JdftxInputSet(InputSet): """ @@ -136,7 +130,6 @@ def get_input_set( def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure ) -> JDFTXInfile: - """ Function to combine a JDFTXInputs class with calculation settings and a JDFTxStructure that defines the structure @@ -156,6 +149,5 @@ def condense_jdftxinputs( A JDFTXInfile that includes the calculation parameters and input structure. """ - condensed_inputs = jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) return condensed_inputs diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index f131a7b320..ee2a18485d 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -26,6 +26,7 @@ class SinglePointSetGenerator(JdftxInputGenerator): } ) + @dataclass class IonicMinSetGenerator(JdftxInputGenerator): """Class to generate JDFTx relax sets.""" @@ -43,10 +44,10 @@ class IonicMinSetGenerator(JdftxInputGenerator): } ) - + @dataclass class LatticeMinSetGenerator(JdftxInputGenerator): - """Class to generate JDFTx lattice minimization sets. """ + """Class to generate JDFTx lattice minimization sets.""" default_settings: dict = field( default_factory=lambda: { @@ -60,4 +61,4 @@ class LatticeMinSetGenerator(JdftxInputGenerator): "lattice-minimize": {"nIterations": 100}, "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1}, } - ) \ No newline at end of file + ) diff --git a/tests/cp2k/conftest.py b/tests/cp2k/conftest.py index b7443c13a4..ddb87132df 100644 --- a/tests/cp2k/conftest.py +++ b/tests/cp2k/conftest.py @@ -17,7 +17,7 @@ _FAKE_RUN_CP2K_KWARGS = {} -@pytest.fixture(autouse=True) +@pytest.fixture(autouse=True) def patch_settings(monkeypatch, test_dir): settings = { "PMG_CP2K_DATA_DIR": Path(test_dir / "cp2k/data"), @@ -107,7 +107,9 @@ def mock_run_cp2k(*args, **kwargs): ref_path = cp2k_test_dir / _REF_PATHS[name] fake_run_cp2k(check_input, ref_path, **_FAKE_RUN_CP2K_KWARGS.get(name, {})) - get_input_set_orig = Cp2kInputGenerator.get_input_set #doesn't call it, just assigns the method + get_input_set_orig = ( + Cp2kInputGenerator.get_input_set + ) # doesn't call it, just assigns the method def mock_get_input_set(self, *args, **kwargs): return get_input_set_orig(self, *args, **kwargs) @@ -130,7 +132,8 @@ def _run(ref_paths, fake_run_cp2k_kwargs=None): _FAKE_RUN_CP2K_KWARGS.clear() -def fake_run_cp2k(check_input, +def fake_run_cp2k( + check_input, ref_path: str | Path, input_settings: Sequence[str] = (), check_inputs: Sequence[Literal["cp2k.inp"]] = _VFILES, diff --git a/tests/cp2k/jobs/output.txt b/tests/cp2k/jobs/output.txt index 7e4221e494..dbf6be3faa 100644 --- a/tests/cp2k/jobs/output.txt +++ b/tests/cp2k/jobs/output.txt @@ -55,34 +55,34 @@ basis_and_potential = {'basis_and_potential': {'Si': {'aux_basis': 'pFIT3', 'bas def test_static_maker(tmp_path, mock_cp2k, si_structure, basis_and_potential): import os - + from jobflow import run_locally - + from atomate2.cp2k.jobs.core import StaticMaker from atomate2.cp2k.schemas.task import TaskDocument from atomate2.cp2k.sets.core import StaticSetGenerator - + # mapping from job name to directory containing test files ref_paths = {"static": "Si_static_test"} - + # settings passed to fake_run_cp2k; adjust these to check for certain input settings fake_run_cp2k_kwargs = {} - + # automatically use fake CP2K mock_cp2k(ref_paths, fake_run_cp2k_kwargs) - + # generate job maker = StaticMaker( input_set_generator=StaticSetGenerator(user_input_settings=basis_and_potential) ) job = maker.make(si_structure) - + # run the flow or job and ensure that it finished running successfully os.chdir(tmp_path) > responses = run_locally(job, create_folders=True, ensure_success=True) -/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/jobs/test_core.py:30: -_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ +/Users/sophi/envs/jobflow_py310/src/atomate2/tests/cp2k/jobs/test_core.py:30: +_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ flow = Flow(name='Flow', uuid='ed425058-0c5d-4e1f-8dd5-b4c7850ce038') 1. Job(name='static', uuid='e6f8546f-69d4-4f05-8db5-86135bec3657') @@ -104,7 +104,7 @@ raise_immediately = False ) -> dict[str, dict[int, jobflow.Response]]: """ Run a :obj:`Job` or :obj:`Flow` locally. - + Parameters ---------- flow : Flow | Job | list[Job] @@ -130,7 +130,7 @@ raise_immediately = False If True, raise an exception immediately if a job fails. If False, continue running the flow and only raise an exception at the end if the flow did not finish running successfully. - + Returns ------- dict[str, dict[int, Response]] @@ -140,37 +140,37 @@ raise_immediately = False from datetime import datetime, timezone from pathlib import Path from random import randint - + from monty.os import cd - + from jobflow import SETTINGS, initialize_logger from jobflow.core.flow import get_flow from jobflow.core.reference import OnMissing - + if store is None: store = SETTINGS.JOB_STORE - + root_dir = Path.cwd() if root_dir is None else Path(root_dir).resolve() root_dir.mkdir(exist_ok=True) - + store.connect() - + if log: initialize_logger() - + flow = get_flow(flow, allow_external_references=allow_external_references) - + stopped_parents: set[str] = set() errored: set[str] = set() responses: dict[str, dict[int, jobflow.Response]] = defaultdict(dict) stop_jobflow = False - + def _run_job(job: jobflow.Job, parents): nonlocal stop_jobflow - + if stop_jobflow: return None, True - + if len(set(parents).intersection(stopped_parents)) > 0: # stop children has been called for one of the jobs' parents logger.info( @@ -178,14 +178,14 @@ raise_immediately = False ) stopped_parents.add(job.uuid) return None, False - + if ( len(set(parents).intersection(errored)) > 0 and job.config.on_missing_references == OnMissing.ERROR ): errored.add(job.uuid) return None, False - + if raise_immediately: response = job.run(store=store) else: @@ -193,42 +193,42 @@ raise_immediately = False response = job.run(store=store) except Exception: import traceback - + logger.info( f"{job.name} failed with exception:\n{traceback.format_exc()}" ) errored.add(job.uuid) return None, False - + responses[job.uuid][job.index] = response - + if response.stored_data is not None: logger.warning("Response.stored_data is not supported with local manager.") - + if response.stop_children: stopped_parents.add(job.uuid) - + if response.stop_jobflow: stop_jobflow = True return None, True - + diversion_responses = [] if response.replace is not None: # first run any restarts diversion_responses.append(_run(response.replace)) - + if response.detour is not None: # next any detours diversion_responses.append(_run(response.detour)) - + if response.addition is not None: # finally any additions diversion_responses.append(_run(response.addition)) - + if not all(diversion_responses): return None, False return response, False - + def _get_job_dir(): if create_folders: time_now = datetime.now(tz=timezone.utc).strftime(SETTINGS.DIRECTORY_FORMAT) @@ -236,26 +236,26 @@ raise_immediately = False job_dir.mkdir() return job_dir return root_dir - + def _run(root_flow): encountered_bad_response = False for job, parents in root_flow.iterflow(): job_dir = _get_job_dir() with cd(job_dir): response, jobflow_stopped = _run_job(job, parents) - + if response is not None: response.job_dir = job_dir encountered_bad_response = encountered_bad_response or response is None if jobflow_stopped: return False - + return not encountered_bad_response - + logger.info("Started executing jobs locally") finished_successfully = _run(flow) logger.info("Finished executing jobs locally") - + if ensure_success and not finished_successfully: > raise RuntimeError("Flow did not finish running successfully") E RuntimeError: Flow did not finish running successfully diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 46df5d6ffb..219aed9beb 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -1,41 +1,47 @@ from __future__ import annotations import logging +import math import os -logger = logging.getLogger(__name__) +import shutil from pathlib import Path from typing import TYPE_CHECKING, Literal + import pytest -from monty.io import zopen +from jobflow import CURRENT_JOB from monty.os.path import zpath as monty_zpath -from contextlib import contextmanager -from atomate2.jdftx.sets.base import FILE_NAMES from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile -from jobflow import CURRENT_JOB -import shutil -import math + +import atomate2.jdftx.jobs.base +import atomate2.jdftx.run +from atomate2.jdftx.sets.base import FILE_NAMES, JdftxInputGenerator if TYPE_CHECKING: from collections.abc import Sequence + logger = logging.getLogger("atomate2") _JFILES = "init.in" _REF_PATHS: dict[str, str | Path] = {} -_FAKE_RUN_JDFTX_KWARGS: dict[str, dict] = {} +_FAKE_RUN_JDFTX_KWARGS: dict[str, dict] = {} + def zpath(path: str | Path) -> Path: return Path(monty_zpath(str(path))) + @pytest.fixture(scope="session") def jdftx_test_dir(test_dir): return test_dir / "jdftx" + @pytest.fixture def mock_cwd(monkeypatch, request): test_name = request.param - print(f"test_name: {test_name}") - mock_path = (Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}").resolve() + mock_path = ( + Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}" + ).resolve() monkeypatch.setattr(os, "getcwd", lambda: mock_path) @@ -44,20 +50,14 @@ def mock_filenames(monkeypatch): monkeypatch.setitem(FILE_NAMES, "in", "inputs/init.in") monkeypatch.setitem(FILE_NAMES, "out", "outputs/jdftx.out") + @pytest.fixture def mock_jdftx(monkeypatch, jdftx_test_dir: Path): - import atomate2.jdftx.jobs.base - import atomate2.jdftx.run - from atomate2.jdftx.sets.base import JdftxInputGenerator - def mock_run_jdftx(*args, **kwargs): - name = CURRENT_JOB.job.name - print(f"name:", name) ref_path = jdftx_test_dir / _REF_PATHS[name] logger.info("mock_run called") fake_run_jdftx(ref_path, **_FAKE_RUN_JDFTX_KWARGS, clear_inputs=False) - get_input_set_orig = JdftxInputGenerator.get_input_set @@ -67,9 +67,9 @@ def mock_get_input_set(self, *args, **kwargs): monkeypatch.setattr(atomate2.jdftx.run, "run_jdftx", mock_run_jdftx) monkeypatch.setattr(atomate2.jdftx.jobs.base, "run_jdftx", mock_run_jdftx) - monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) + monkeypatch.setattr(JdftxInputGenerator, "get_input_set", mock_get_input_set) - def _run(ref_paths, fake_run_jdftx_kwargs=None): + def _run(ref_paths, fake_run_jdftx_kwargs=None): if fake_run_jdftx_kwargs is None: fake_run_jdftx_kwargs = {} @@ -82,7 +82,7 @@ def _run(ref_paths, fake_run_jdftx_kwargs=None): monkeypatch.undo() _REF_PATHS.clear() _FAKE_RUN_JDFTX_KWARGS.clear() - + def fake_run_jdftx( ref_path: str | Path, @@ -99,56 +99,62 @@ def fake_run_jdftx( if isinstance(user_val, dict) and isinstance(ref_val, dict): compare_dict(user_val, ref_val, key) else: - assert user_val == ref_val, f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" + assert ( + user_val == ref_val + ), f"Mismatch for {key}: user_val={user_val}, ref_val={ref_val}" logger.info("Verified inputs successfully") - + if clear_inputs: clear_jdftx_inputs() copy_jdftx_outputs(ref_path) + def check_input(ref_path, input_settings: Sequence[str] = None): logger.info("Checking inputs.") ref_input = JDFTXInfile.from_file(ref_path / "inputs" / "init.in") user_input = JDFTXInfile.from_file(zpath("init.in")) - keys_to_check = ( - set(user_input) if input_settings is None else set(input_settings) - ) + keys_to_check = set(user_input) if input_settings is None else set(input_settings) results = {} for key in keys_to_check: user_val = user_input.get(key) ref_val = ref_input.get(key) results[key] = (user_val, ref_val) - + return results + def compare_dict(user_val, ref_val, key, rel_tol=1e-9): for sub_key, user_sub_val in user_val.items(): ref_sub_val = ref_val[sub_key] - if isinstance(user_sub_val, (int, float)) and isinstance(ref_sub_val, (int, float)): + if isinstance(user_sub_val, (int, float)) and isinstance( + ref_sub_val, (int, float) + ): # Compare numerical values with tolerance assert math.isclose(user_sub_val, ref_sub_val, rel_tol=rel_tol), ( - f"Mismatch for {key}.{sub_key}: user_val={user_sub_val}, ref_val={ref_sub_val}" - ) + f"Mismatch for {key}.{sub_key}: " + f"user_val={user_sub_val}, ref_val={ref_sub_val}" + ) else: assert user_sub_val == ref_sub_val, ( - f"Mismatch for {key}.{sub_key}: user_val={user_sub_val}, ref_val={ref_sub_val}" + f"Mismatch for {key}.{sub_key}: " + f"user_val={user_sub_val}, ref_val={ref_sub_val}" ) + def clear_jdftx_inputs(): - if (file_path:= zpath("init.in")).exists(): + if (file_path := zpath("init.in")).exists(): file_path.unlink() - print(f"Deleting file: {file_path.resolve()}") logger.info("Cleared jdftx inputs") + def copy_jdftx_outputs(ref_path: Path): - import os output_path = ref_path / "outputs" for output_file in output_path.iterdir(): if output_file.is_file(): - shutil.copy(output_file, ".") \ No newline at end of file + shutil.copy(output_file, ".") diff --git a/tests/jdftx/io/__init__.py b/tests/jdftx/io/__init__.py deleted file mode 100644 index 6854b2c1e3..0000000000 --- a/tests/jdftx/io/__init__.py +++ /dev/null @@ -1 +0,0 @@ -# these testchecks will have to be migrated over to pymatgen once the io functions are migrated there diff --git a/tests/jdftx/io/deleteme.ipynb b/tests/jdftx/io/deleteme.ipynb deleted file mode 100644 index 9f7b5c663c..0000000000 --- a/tests/jdftx/io/deleteme.ipynb +++ /dev/null @@ -1,153 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "import os\n", - "from pathlib import Path\n", - "\n", - "from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile\n", - "from pymatgen.io.jdftx.JDFTXOutfile import JDFTXOutfile" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [], - "source": [ - "from typing import Any, List\n", - "def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]:\n", - " \"\"\"Flattens list of lists into a single list, then stops\"\"\"\n", - " if not isinstance(list_of_lists, list):\n", - " raise ValueError(f\"{tag}: You must provide a list to flatten_list()!\")\n", - " while any([isinstance(x, list) for x in list_of_lists]):\n", - " list_of_lists = sum(list_of_lists, [])\n", - " return list_of_lists\n", - "\n", - "def flatten_list(tag: str, list_of_lists: List[Any]) -> List[Any]:\n", - " \"\"\"Flattens list of lists into a single list, then stops\"\"\"\n", - " if not isinstance(list_of_lists, list):\n", - " raise ValueError(f\"{tag}: You must provide a list to flatten_list()!\")\n", - " flist = []\n", - " for v in list_of_lists:\n", - " if isinstance(v, list):\n", - " flist.extend(flatten_list(tag, v))\n", - " else:\n", - " flist.append(v)\n", - " return flist\n" - ] - }, - { - "cell_type": "code", - "execution_count": 5, - "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "[True, True, True, True, True]" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], - "source": [ - "\n", - "flatten_list(\"test\", [True, True, [True, True], True])\n" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "here\n", - "here\n" - ] - } - ], - "source": [ - "jif = JDFTXInfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.in\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "jif.get_text_list()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "test = JDFTXOutfile.from_file(Path(os.getcwd()) / \"example_files\" / \"example_sp.out\")\n", - "print(test[-1].jstrucs.iter_type)\n", - "print(test[-1].t_s)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from pymatgen.io.jdftx.jdftxinfile_master_format import *" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "tag_ex = \"fluid-anion\"\n", - "\n", - "instance = JDFTXInfile()\n", - "lines = [\n", - " \"fluid-anion Cl- 0.5\",\n", - " \"lattice \\\\\",\n", - " \"1.0 0.0 0.0 \\\\\",\n", - " \"1.0 0.0 0.0 \\\\\",\n", - " \"1.0 0.0 0.0\",\n", - " \"latt-move-scale 0 0 0\",\n", - " \"ion Cl 0.0 0.0 0.0 1\",\n", - " \"ion-species GBRV_v1.5/$ID_pbe_v1.uspp\",\n", - "]\n", - "# lines = instance._gather_tags(lines)\n", - "\n", - "test = JDFTXInfile.from_str(\"\\n\".join(lines))" - ] - } - ], - "metadata": { - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.4" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/tests/jdftx/io/deleteme2.ipynb b/tests/jdftx/io/deleteme2.ipynb deleted file mode 100644 index ccf71dca8b..0000000000 --- a/tests/jdftx/io/deleteme2.ipynb +++ /dev/null @@ -1,231 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": 1, - "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\n", - "A module that was compiled using NumPy 1.x cannot be run in\n", - "NumPy 2.1.0 as it may crash. To support both 1.x and 2.x\n", - "versions of NumPy, modules must be compiled with NumPy 2.0.\n", - "Some module may need to rebuild instead e.g. with 'pybind11>=2.12'.\n", - "\n", - "If you are a user of the module, the easiest solution will be to\n", - "downgrade to 'numpy<2' or try to upgrade the affected module.\n", - "We expect that some modules will need time to support NumPy 2.\n", - "\n", - "Traceback (most recent call last): File \"\", line 198, in _run_module_as_main\n", - " File \"\", line 88, in _run_code\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel_launcher.py\", line 18, in \n", - " app.launch_new_instance()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/traitlets/config/application.py\", line 1075, in launch_instance\n", - " app.start()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelapp.py\", line 739, in start\n", - " self.io_loop.start()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/tornado/platform/asyncio.py\", line 205, in start\n", - " self.asyncio_loop.run_forever()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 641, in run_forever\n", - " self._run_once()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/base_events.py\", line 1987, in _run_once\n", - " handle._run()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/asyncio/events.py\", line 88, in _run\n", - " self._context.run(self._callback, *self._args)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 545, in dispatch_queue\n", - " await self.process_one()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 534, in process_one\n", - " await dispatch(*args)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 437, in dispatch_shell\n", - " await result\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 362, in execute_request\n", - " await super().execute_request(stream, ident, parent)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/kernelbase.py\", line 778, in execute_request\n", - " reply_content = await reply_content\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/ipkernel.py\", line 449, in do_execute\n", - " res = shell.run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/ipykernel/zmqshell.py\", line 549, in run_cell\n", - " return super().run_cell(*args, **kwargs)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3075, in run_cell\n", - " result = self._run_cell(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3130, in _run_cell\n", - " result = runner(coro)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/async_helpers.py\", line 128, in _pseudo_sync_runner\n", - " coro.send(None)\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3334, in run_cell_async\n", - " has_raised = await self.run_ast_nodes(code_ast.body, cell_name,\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3517, in run_ast_nodes\n", - " if await self.run_code(code, result, async_=asy):\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/IPython/core/interactiveshell.py\", line 3577, in run_code\n", - " exec(code_obj, self.user_global_ns, self.user_ns)\n", - " File \"/var/folders/v3/dhcqls6s33s55hmm47b0wr500000gn/T/ipykernel_99679/128994231.py\", line 1, in \n", - " from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile\n", - " File \"/Users/richb/vs/atomate2/src/atomate2/__init__.py\", line 6, in \n", - " SETTINGS = Atomate2Settings()\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic_settings/main.py\", line 144, in __init__\n", - " super().__init__(\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/pydantic/main.py\", line 193, in __init__\n", - " self.__pydantic_validator__.validate_python(data, self_instance=self)\n", - " File \"/Users/richb/vs/atomate2/src/atomate2/settings.py\", line 256, in load_default_settings\n", - " from monty.serialization import loadfn\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/serialization.py\", line 18, in \n", - " from monty.json import MontyDecoder, MontyEncoder\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/monty/json.py\", line 56, in \n", - " import torch\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/__init__.py\", line 1477, in \n", - " from .functional import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/functional.py\", line 9, in \n", - " import torch.nn.functional as F\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/__init__.py\", line 1, in \n", - " from .modules import * # noqa: F403\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/__init__.py\", line 35, in \n", - " from .transformer import TransformerEncoder, TransformerDecoder, \\\n", - " File \"/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py\", line 20, in \n", - " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n", - "/Users/richb/anaconda3/envs/dev3_atomate2/lib/python3.12/site-packages/torch/nn/modules/transformer.py:20: UserWarning: Failed to initialize NumPy: _ARRAY_API not found (Triggered internally at /Users/runner/work/pytorch/pytorch/pytorch/torch/csrc/utils/tensor_numpy.cpp:84.)\n", - " device: torch.device = torch.device(torch._C._get_default_device()), # torch.device('cpu'),\n" - ] - } - ], - "source": [ - "from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile" - ] - }, - { - "cell_type": "code", - "execution_count": 2, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "True\n", - "/Users/richb/vs/atomate2/tests/jdftx/io/example_files\n" - ] - } - ], - "source": [ - "from pathlib import Path\n", - "from os import getcwd\n", - "\n", - "ex_files_dir = Path(getcwd())/ \"example_files\"\n", - "ex_input_fname = ex_files_dir / \"input-simple1.in\"\n", - "print(Path(ex_input_fname).exists())\n", - "print(Path(ex_input_fname).parents[0])\n", - "# ex_outslice1 = []\n", - "# with open(ex_outslice_fname1) as f:\n", - "# for line in f:\n", - "# ex_outslice1.append(line)\n", - "\n", - "joss = JDFTXInfile.from_file(ex_input_fname)" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "here\n", - "lattice \\\n", - " 10.000000000000 0.500000000000 0.000000000000 \\\n", - " 0.000000000000 11.000000000000 0.000000000000 \\\n", - " 0.000000000000 1.000000000000 12.000000000000 \n", - "ion C 0.500000000000 0.500000000000 0.600000000000 v 0.100000000000 0.200000000000 0.300000000000 0 \n", - "ion C 0.500000000000 0.500000000000 0.900000000000 v 0.100000000000 0.200000000000 0.300000000000 0 \n", - "ion O 0.200000000000 0.300000000000 0.400000000000 v 0.700000000000 0.800000000000 0.900000000000 1 \n", - "ion F 0.000000000000 0.010000000000 0.020000000000 v 0.990000000000 0.990000000000 0.990000000000 0 \n", - "ion C 0.100000000000 0.500000000000 0.600000000000 v 0.100000000000 0.200000000000 0.300000000000 0 \n", - "\n", - "symmetry-matrix \\\n", - " 1 0 0 \\\n", - " 0 1 0 \\\n", - " 0 0 1 \\\n", - " 0.000000000000 0.000000000000 0.000000000000 \n", - "symmetry-matrix \\\n", - " 1 0 0 \\\n", - " 0 -1 0 \\\n", - " 0 1 -1 \\\n", - " 0.500000000000 0.500000000000 0.500000000000 \n", - "\n", - "elec-cutoff 30.0 100.0 \n", - "elec-n-bands 34 \n", - "spintype no-spin \n", - "converge-empty-states yes \n", - "\n", - "electronic-scf \\\n", - " nIterations 100 \\\n", - " verbose yes \n", - "\n", - "dump-only \n", - "dump End State \n", - "dump End BandEigs \n", - "\n", - "\n" - ] - } - ], - "source": [ - "print(joss)" - ] - }, - { - "cell_type": "code", - "execution_count": 4, - "metadata": {}, - "outputs": [ - { - "ename": "TypeError", - "evalue": "Trajectory.__init__() missing 2 required positional arguments: 'species' and 'coords'", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[4], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m joss \u001b[38;5;241m=\u001b[39m \u001b[43mJOutStructures\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfrom_out_slice\u001b[49m\u001b[43m(\u001b[49m\u001b[43mex_outslice1\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43miter_type\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mLatticeMinimize\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\n", - "Cell \u001b[0;32mIn[1], line 37\u001b[0m, in \u001b[0;36mJOutStructures.from_out_slice\u001b[0;34m(cls, out_slice, iter_type)\u001b[0m\n\u001b[1;32m 26\u001b[0m \u001b[38;5;129m@classmethod\u001b[39m\n\u001b[1;32m 27\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mfrom_out_slice\u001b[39m(\u001b[38;5;28mcls\u001b[39m, out_slice: \u001b[38;5;28mlist\u001b[39m[\u001b[38;5;28mstr\u001b[39m], iter_type: \u001b[38;5;28mstr\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mIonicMinimize\u001b[39m\u001b[38;5;124m\"\u001b[39m):\n\u001b[1;32m 28\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 29\u001b[0m \u001b[38;5;124;03m Create a JStructures object from a slice of an out file's text corresponding\u001b[39;00m\n\u001b[1;32m 30\u001b[0m \u001b[38;5;124;03m to a single JDFTx call\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;124;03m A slice of a JDFTx out file (individual call of JDFTx)\u001b[39;00m\n\u001b[1;32m 36\u001b[0m \u001b[38;5;124;03m \"\"\"\u001b[39;00m\n\u001b[0;32m---> 37\u001b[0m instance \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mcls\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 38\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m iter_type \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mIonicMinimize\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mLatticeMinimize\u001b[39m\u001b[38;5;124m\"\u001b[39m]:\n\u001b[1;32m 39\u001b[0m iter_type \u001b[38;5;241m=\u001b[39m correct_iter_type(iter_type)\n", - "Cell \u001b[0;32mIn[1], line 23\u001b[0m, in \u001b[0;36mJOutStructures.__init__\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 22\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m__init__\u001b[39m(\u001b[38;5;28mself\u001b[39m, \u001b[38;5;241m*\u001b[39margs: Any, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs: Any):\n\u001b[0;32m---> 23\u001b[0m \u001b[38;5;28;43msuper\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[38;5;21;43m__init__\u001b[39;49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 24\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_t_s \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n", - "\u001b[0;31mTypeError\u001b[0m: Trajectory.__init__() missing 2 required positional arguments: 'species' and 'coords'" - ] - } - ], - "source": [ - "joss = JOutStructures.from_out_slice(ex_outslice1, iter_type=\"LatticeMinimize\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] - } - ], - "metadata": { - "kernelspec": { - "display_name": "dev3_atomate2", - "language": "python", - "name": "python3" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.12.4" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/tests/jdftx/io/example_files/.str_jif.swp b/tests/jdftx/io/example_files/.str_jif.swp deleted file mode 100644 index 40ba70d5fa9a28b0305d0f1635be3924e7064d6d..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 12288 zcmeI2&u<$=6vwABlymGlg24hQ6&zQW}{Cw^E~tBy^qIIqU@ly zx3NiEl^VhIEFtH&e;t1E@!x0ZT|$hE#{(aK$ki6gvP~YhwLW0mMzbrGRL49$z3jsx zVRdS&-06%vQLj2-ovrRCLw8t}x+)HNmZzdWl&P>)>r8)N4o{~E<6s~dcq9YoNTVJV zAN7}CdXZkdaPyI}ghjzXFc1s`1HnKr5DWwZ!9XzZcp7l|8S)WIf1)gZxxAk_buWkE z77PRf!9Xw&3IPfm$gAH&QTm%;Y z0lz&>$WP!~@D=zH81Nq8;7xE9Tn5hp0{%h|KZEbUJ@5ti6ih)M_#SVAa0LUwKrj#t z1Ovf9Fc1s`1OJnOWRm5yrxMzWb(U)-l(UqQ+7w{}iWXmgeHy9^Iif4je z+FQFp@!Pl@81AH2mQJkb;O-2U-iy-IXk^E0JG0CWF+GnnHswZg{Q5^FWZ_JWBlce8myOJ_Je#OBC^ zHS`YiKhmNYrq}?7$I_@-25g2Vr5e$7VKNCnwOWMEeB~^jI6WNFI)W4p<2xl&u2>=r zd!O^v(r%-iDh^q!jiI9vM_C8C#^!7Y7d~}Vd?9XUStgv3s88YCBZ4kbo``+uwf2p@ z{xqsItCu#q{d^$&U}E!}qE923Myn~$Sv(f;L7Bi?>QIK-qNs_-Sc|J1FV9E*ovKx$ zTC3G)maqE`{mLyrv)*X7R!^*~H&&L9Gtqjbex=@AEmNV9`MX|-I?6xa;r occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': - Title: N. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -9.763716. 5 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.681964 - |210> occupation: 3 eigenvalue: -0.260726 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 491 points: - l: 0 eig: -0.681964 rCut: 1.15 - l: 0 eig: 0.000000 rCut: 1.15 - l: 1 eig: -0.260729 rCut: 1.2 - l: 1 eig: 0.500000 rCut: 1.2 - Partial core density with radius 0.8 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.20 bohrs. - -Initialized 3 species with 41 total atoms. - -Folded 1 k-points by 4x4x1 to 16 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 325.000000 nBands: 195 nStates: 32 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 55826.812 , ideal nbasis = 55824.864 - ----------- Setting up coulomb interaction ---------- -Fluid mode embedding: using embedded box, but periodic Coulomb kernel. -(Fluid response is responsible for (approximate) separation between periodic images.) -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 141.501 ] -unit cell volume = 18700.5 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00194044 -0.00112192 0.0444037 ] -Chosen fftbox size, S = [ 56 56 640 ] -Integer grid location selected as the embedding center: - Grid: [ 25 24 90 ] - Lattice: [ 0.452104 0.427715 0.282269 ] - Cartesian: [ 8.21814 4.57743 20.4455 ] -Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] - -Initializing DFT-D2 calculator for fluid / solvation: - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 5.703087 bohr. -Real space sum over 1125 unit cells with max indices [ 7 7 2 ] -Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -C pseudo-atom occupations: s ( 2 ) p ( 2 ) -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -N pseudo-atom occupations: s ( 2 ) p ( 3 ) - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] -LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] -LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 -LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] -LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] -LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] -LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] -LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] -LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] -LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 -LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. -LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] -LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] -LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] -LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] -LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] -LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] -LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] -LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] -LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] -LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] -LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] -LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] -LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] -LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] -LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] -LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] -LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 -LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0137949 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Grand-canonical (fixed-potential) DFT: - R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 97.80 - - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 - FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] - SubspaceRotationAdjust: set factor to 0.53 -ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 - FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] - SubspaceRotationAdjust: set factor to 0.255 -ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. - FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 - FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] - SubspaceRotationAdjust: set factor to 0.109 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. - FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] - SubspaceRotationAdjust: set factor to 0.0676 -ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 - FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. - FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] - SubspaceRotationAdjust: set factor to 0.0795 -ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 - FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 - FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 - FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] - SubspaceRotationAdjust: set factor to 0.0671 -ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 - FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 - FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] - SubspaceRotationAdjust: set factor to 0.0427 -ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. - FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] - SubspaceRotationAdjust: set factor to 0.0291 -ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 - FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] - SubspaceRotationAdjust: set factor to 0.041 -ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 - FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] - SubspaceRotationAdjust: set factor to 0.036 -ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 - FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 - FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] - SubspaceRotationAdjust: set factor to 0.0456 -ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 - FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 - FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 - FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 - FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 - FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 - FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 - FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 - FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 - FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 - FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] - SubspaceRotationAdjust: set factor to 0.0311 -ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 - FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 - FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 - FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] - SubspaceRotationAdjust: set factor to 0.0315 -ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 - FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 - FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 - FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 - FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 - FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] - SubspaceRotationAdjust: set factor to 0.0391 -ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 - FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 - FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 - FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 - FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 - FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] - SubspaceRotationAdjust: set factor to 0.0284 -ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 - FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 - FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 - FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] - SubspaceRotationAdjust: set factor to 0.0272 -ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 - FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 - FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 - FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] - SubspaceRotationAdjust: set factor to 0.0306 -ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 - FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 - FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 - FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 - FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 - FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 - FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 - FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 - FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 - FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 -ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. - FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 - FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] - SubspaceRotationAdjust: set factor to 0.0664 -ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 -ElecMinimize: Bad step direction: g.d > 0. -ElecMinimize: Undoing step. -ElecMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 - FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] - SubspaceRotationAdjust: set factor to 0.018 -ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. - FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] - SubspaceRotationAdjust: set factor to 0.0226 -ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 - FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 - FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 - FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] - SubspaceRotationAdjust: set factor to 0.024 -ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 - FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] - SubspaceRotationAdjust: set factor to 0.0267 -ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 - FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 - FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] - SubspaceRotationAdjust: set factor to 0.0243 -ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 - FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] - SubspaceRotationAdjust: set factor to 0.0223 -ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 - FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] - SubspaceRotationAdjust: set factor to 0.0261 -ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 - FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 - FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] - SubspaceRotationAdjust: set factor to 0.0256 -ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 - FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 - FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 - FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] - SubspaceRotationAdjust: set factor to 0.0343 -ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 - FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 - FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] - SubspaceRotationAdjust: set factor to 0.0423 -ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 - FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 - FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 - FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 - FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 - FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] - SubspaceRotationAdjust: set factor to 0.0475 -ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 - FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] - SubspaceRotationAdjust: set factor to 0.0507 -ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 - FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] - SubspaceRotationAdjust: set factor to 0.0501 -ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 - FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] - SubspaceRotationAdjust: set factor to 0.0606 -ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 - FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 - FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 - FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] - SubspaceRotationAdjust: set factor to 0.0645 -ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 - FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] - SubspaceRotationAdjust: set factor to 0.0716 -ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 - FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] - SubspaceRotationAdjust: set factor to 0.0641 -ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 - FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 - FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 - FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 - FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] - SubspaceRotationAdjust: set factor to 0.078 -ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 - FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] - SubspaceRotationAdjust: set factor to 0.0757 -ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 - FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] - SubspaceRotationAdjust: set factor to 0.0846 -ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 - FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 - FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 - FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] - SubspaceRotationAdjust: set factor to 0.0917 -ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 - FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] - SubspaceRotationAdjust: set factor to 0.0977 -ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 - FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.184e-03 -Vacuum energy after initial minimize, F = -1058.928482659418250 - -Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] -ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] - SubspaceRotationAdjust: set factor to 0.0247 -ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] - SubspaceRotationAdjust: set factor to 0.0339 -ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] - SubspaceRotationAdjust: set factor to 0.0439 -ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] - SubspaceRotationAdjust: set factor to 0.0554 -ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] - SubspaceRotationAdjust: set factor to 0.0649 -ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] - SubspaceRotationAdjust: set factor to 0.0832 -ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] - SubspaceRotationAdjust: set factor to 0.14 -ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] - SubspaceRotationAdjust: set factor to 0.164 -ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] - SubspaceRotationAdjust: set factor to 0.209 -ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] - SubspaceRotationAdjust: set factor to 0.282 -ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] - SubspaceRotationAdjust: set factor to 0.409 -ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] - SubspaceRotationAdjust: set factor to 0.54 -ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] - SubspaceRotationAdjust: set factor to 0.598 -ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] - SubspaceRotationAdjust: set factor to 0.68 -ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] - SubspaceRotationAdjust: set factor to 0.764 -ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] - SubspaceRotationAdjust: set factor to 0.753 -ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] - SubspaceRotationAdjust: set factor to 0.678 -ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] - SubspaceRotationAdjust: set factor to 0.919 - SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] - SubspaceRotationAdjust: set factor to 0.569 -ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] - SubspaceRotationAdjust: set factor to 0.339 -ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] - SubspaceRotationAdjust: set factor to 0.139 -ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] - SubspaceRotationAdjust: set factor to 0.12 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] - SubspaceRotationAdjust: set factor to 0.0382 -ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] - SubspaceRotationAdjust: set factor to 0.0353 -ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] - SubspaceRotationAdjust: set factor to 0.0346 -ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] - SubspaceRotationAdjust: set factor to 0.0348 -ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] - SubspaceRotationAdjust: set factor to 0.0364 -ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] - SubspaceRotationAdjust: set factor to 0.0444 -ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] - SubspaceRotationAdjust: set factor to 0.0429 -ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] - SubspaceRotationAdjust: set factor to 0.0449 -ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] - SubspaceRotationAdjust: set factor to 0.0493 -ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] - SubspaceRotationAdjust: set factor to 0.0602 -ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] - SubspaceRotationAdjust: set factor to 0.0563 -ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] - SubspaceRotationAdjust: set factor to 0.0631 -ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] - SubspaceRotationAdjust: set factor to 0.0943 -ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] - SubspaceRotationAdjust: set factor to 0.0814 -ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] - SubspaceRotationAdjust: set factor to 0.166 -ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.200e-04 -Single-point solvation energy estimate, DeltaG = -0.062010596103164 - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - -# Ionic positions in cartesian coordinates: -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 - -# Forces in Cartesian coordinates: -force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 -force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 -force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 -force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 -force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 -force C 0.000313351282455 0.009280009598958 0.003550903720212 1 -force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 -force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 -force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 -force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 -force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 -force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 -force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 -force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 -force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 -force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 -force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 -force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 -force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 -force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 -force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 -force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 -force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 -force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 -force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 -force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 -force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 -force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 -force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 -force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 -force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 -force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 -force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 -force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 -force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 -force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 -force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 -force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 -force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 -force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 -force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 - -# Energy components: - A_diel = -0.5520817657706983 - Eewald = 38770.7949928904708941 - EH = 39738.1618029754172312 - Eloc = -79577.9549065649043769 - Enl = -270.1277374653776633 - EvdW = -0.3326955674138712 - Exc = -796.5618471953540620 - Exc_core = 594.6256479051780843 - KE = 421.1007285301809588 - MuShift = -0.0084208898122683 -------------------------------------- - Etot = -1120.8545171473820119 - TS = 0.0019585648597569 -------------------------------------- - F = -1120.8564757122417177 - muN = -61.8659824567202961 -------------------------------------- - G = -1058.9904932555214145 - -IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 - -#--- Lowdin population analysis --- -# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 -# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 -# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 -# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 -# oxidation-state N -1.094 -# magnetic-moments N -0.027 - - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] -ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] - SubspaceRotationAdjust: set factor to 0.0938 -ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] - SubspaceRotationAdjust: set factor to 0.0801 -ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] - SubspaceRotationAdjust: set factor to 0.0574 -ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] - SubspaceRotationAdjust: set factor to 0.0495 -ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] - SubspaceRotationAdjust: set factor to 0.083 -ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0597 -ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] - SubspaceRotationAdjust: set factor to 0.0825 -ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] - SubspaceRotationAdjust: set factor to 0.0344 -ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0356 -ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] - SubspaceRotationAdjust: set factor to 0.0424 -ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] - SubspaceRotationAdjust: set factor to 0.0624 -ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] - SubspaceRotationAdjust: set factor to 0.0586 -ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.185e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 -Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] -ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] - SubspaceRotationAdjust: set factor to 0.0325 -ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] - SubspaceRotationAdjust: set factor to 0.0235 -ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] - SubspaceRotationAdjust: set factor to 0.0251 -ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] - SubspaceRotationAdjust: set factor to 0.0271 -ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] - SubspaceRotationAdjust: set factor to 0.034 -ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] - SubspaceRotationAdjust: set factor to 0.0372 -ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] - SubspaceRotationAdjust: set factor to 0.0457 -ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] - SubspaceRotationAdjust: set factor to 0.0516 -ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] - SubspaceRotationAdjust: set factor to 0.0537 -ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] - SubspaceRotationAdjust: set factor to 0.0576 -ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] - SubspaceRotationAdjust: set factor to 0.0613 -ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] - SubspaceRotationAdjust: set factor to 0.0668 -ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] - SubspaceRotationAdjust: set factor to 0.0823 -ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] - SubspaceRotationAdjust: set factor to 0.0898 -ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] - SubspaceRotationAdjust: set factor to 0.116 -ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] - SubspaceRotationAdjust: set factor to 0.15 -ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] - SubspaceRotationAdjust: set factor to 0.148 -ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] - SubspaceRotationAdjust: set factor to 0.138 -ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] - SubspaceRotationAdjust: set factor to 0.0809 -ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] - SubspaceRotationAdjust: set factor to 0.09 -ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] - SubspaceRotationAdjust: set factor to 0.0946 -ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] - SubspaceRotationAdjust: set factor to 0.0931 -ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] - SubspaceRotationAdjust: set factor to 0.137 -ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] - SubspaceRotationAdjust: set factor to 0.167 -ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] - SubspaceRotationAdjust: set factor to 0.195 -ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] - SubspaceRotationAdjust: set factor to 0.128 -ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.240e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 - -# Ionic positions in cartesian coordinates: -ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 -ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 -ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 -ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 -ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 -ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 -ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 -ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 -ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 - -# Forces in Cartesian coordinates: -force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 -force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 -force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 -force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 -force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 -force C -0.000054415932264 0.004299284865123 0.005140866661383 1 -force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 -force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 -force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 -force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 -force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 -force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 -force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 -force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 -force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 -force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 -force C -0.000047774071816 0.000479137029067 0.001623561632319 1 -force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 -force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 -force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 -force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 -force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 -force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 -force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 -force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 -force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 -force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 -force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 -force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 -force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 -force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 -force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 -force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 -force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 -force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 -force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 -force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 -force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 -force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 -force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 -force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 - -# Energy components: - A_diel = -0.5707683957829115 - Eewald = 38756.7710350306733744 - EH = 39732.6852943400299409 - Eloc = -79558.4555548908829223 - Enl = -270.1289788131679757 - EvdW = -0.3325608525674292 - Exc = -796.5774800527392472 - Exc_core = 594.6256223180482721 - KE = 421.1049263588306530 - MuShift = -0.0088016449665616 -------------------------------------- - Etot = -1120.8872666025299623 - TS = 0.0019273280457110 -------------------------------------- - F = -1120.8891939305756296 - muN = -61.8712266671527331 -------------------------------------- - G = -1059.0179672634228609 - -IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 - -#--- Lowdin population analysis --- -# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 -# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 -# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 -# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 -# oxidation-state N -1.036 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] -ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] - SubspaceRotationAdjust: set factor to 0.0616 -ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] - SubspaceRotationAdjust: set factor to 0.0875 -ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] - SubspaceRotationAdjust: set factor to 0.086 -ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] - SubspaceRotationAdjust: set factor to 0.0361 -ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] - SubspaceRotationAdjust: set factor to 0.051 -ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] - SubspaceRotationAdjust: set factor to 0.0442 -ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0281 -ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] - SubspaceRotationAdjust: set factor to 0.0342 -ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] - SubspaceRotationAdjust: set factor to 0.054 -ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] - SubspaceRotationAdjust: set factor to 0.0443 -ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] - SubspaceRotationAdjust: set factor to 0.0589 -ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.791e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 -Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] -ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] - SubspaceRotationAdjust: set factor to 0.0308 -ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] - SubspaceRotationAdjust: set factor to 0.0407 -ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] - SubspaceRotationAdjust: set factor to 0.0418 -ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] - SubspaceRotationAdjust: set factor to 0.0351 -ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] - SubspaceRotationAdjust: set factor to 0.0302 -ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.0263 -ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] - SubspaceRotationAdjust: set factor to 0.0289 -ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] - SubspaceRotationAdjust: set factor to 0.0242 -ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] - SubspaceRotationAdjust: set factor to 0.035 -ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] - SubspaceRotationAdjust: set factor to 0.0388 -ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] - SubspaceRotationAdjust: set factor to 0.0532 -ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] - SubspaceRotationAdjust: set factor to 0.0498 -ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] - SubspaceRotationAdjust: set factor to 0.0612 -ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] - SubspaceRotationAdjust: set factor to 0.0723 -ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] - SubspaceRotationAdjust: set factor to 0.0822 -ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] - SubspaceRotationAdjust: set factor to 0.098 -ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] - SubspaceRotationAdjust: set factor to 0.0745 -ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] - SubspaceRotationAdjust: set factor to 0.079 -ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] - SubspaceRotationAdjust: set factor to 0.0984 -ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] - SubspaceRotationAdjust: set factor to 0.0911 -ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] - SubspaceRotationAdjust: set factor to 0.0787 -ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] - SubspaceRotationAdjust: set factor to 0.0833 -ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] - SubspaceRotationAdjust: set factor to 0.126 -ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.169 -ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] - SubspaceRotationAdjust: set factor to 0.162 -ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] - SubspaceRotationAdjust: set factor to 0.232 -ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] - SubspaceRotationAdjust: set factor to 0.207 -ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] - SubspaceRotationAdjust: set factor to 0.261 -ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] - SubspaceRotationAdjust: set factor to 0.3 -ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] - SubspaceRotationAdjust: set factor to 0.19 -ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] - SubspaceRotationAdjust: set factor to 0.131 -ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.347e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 - -# Ionic positions in cartesian coordinates: -ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 -ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 -ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 -ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 -ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 -ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 -ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 -ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 -ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 - -# Forces in Cartesian coordinates: -force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 -force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 -force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 -force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 -force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 -force C 0.000064497720986 0.005164250476068 0.004620663040566 1 -force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 -force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 -force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 -force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 -force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 -force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 -force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 -force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 -force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 -force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 -force C -0.000034812838480 0.000198684579589 0.002158680190135 1 -force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 -force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 -force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 -force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 -force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 -force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 -force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 -force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 -force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 -force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 -force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 -force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 -force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 -force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 -force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 -force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 -force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 -force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 -force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 -force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 -force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 -force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 -force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 -force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 - -# Energy components: - A_diel = -0.6017999088258488 - Eewald = 38747.6436483572615543 - EH = 39727.2466259735301719 - Eloc = -79543.9370673291268758 - Enl = -270.1374359284492357 - EvdW = -0.3325479994262917 - Exc = -796.6218297879697730 - Exc_core = 594.6254758271419405 - KE = 421.2131575782876212 - MuShift = -0.0087621959431202 -------------------------------------- - Etot = -1120.9105354135226662 - TS = 0.0018592357082178 -------------------------------------- - F = -1120.9123946492309187 - muN = -61.8706833285322375 -------------------------------------- - G = -1059.0417113206985960 - -IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 - -#--- Lowdin population analysis --- -# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 -# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 -# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 -# oxidation-state N -0.958 -# magnetic-moments N -0.030 - - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 -Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] -ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] - SubspaceRotationAdjust: set factor to 0.0726 -ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] - SubspaceRotationAdjust: set factor to 0.0569 -ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] - SubspaceRotationAdjust: set factor to 0.0611 -ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] - SubspaceRotationAdjust: set factor to 0.0451 -ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] - SubspaceRotationAdjust: set factor to 0.0295 -ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] - SubspaceRotationAdjust: set factor to 0.0591 -ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] - SubspaceRotationAdjust: set factor to 0.074 -ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.075 -ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] - SubspaceRotationAdjust: set factor to 0.0674 -ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] - SubspaceRotationAdjust: set factor to 0.0797 -ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] - SubspaceRotationAdjust: set factor to 0.0677 -ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] - SubspaceRotationAdjust: set factor to 0.0684 -ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.630e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 - -# Ionic positions in cartesian coordinates: -ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 -ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 -ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 -ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 -ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 -ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 -ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 -ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 -ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 - -# Forces in Cartesian coordinates: -force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 -force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 -force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 -force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 -force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 -force C 0.000020202100229 0.004191701608925 0.003307755851012 1 -force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 -force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 -force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 -force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 -force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 -force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 -force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 -force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 -force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 -force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 -force C -0.000055294629132 0.000251629221638 0.002138593305189 1 -force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 -force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 -force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 -force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 -force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 -force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 -force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 -force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 -force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 -force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 -force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 -force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 -force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 -force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 -force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 -force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 -force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 -force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 -force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 -force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 -force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 -force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 -force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 -force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 - -# Energy components: - A_diel = -0.6118388452893918 - Eewald = 38749.0553856746046222 - EH = 39728.1279658669227501 - Eloc = -79546.2562491338321706 - Enl = -270.1410790056738165 - EvdW = -0.3326080487741668 - Exc = -796.6406216852557236 - Exc_core = 594.6255026577516674 - KE = 421.2684762030652337 - MuShift = -0.0086197941512999 -------------------------------------- - Etot = -1120.9136861106244396 - TS = 0.0018157133271025 -------------------------------------- - F = -1120.9155018239514447 - muN = -61.8687220025886688 -------------------------------------- - G = -1059.0467798213628612 - -IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 -# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 -# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 -# oxidation-state N -0.931 -# magnetic-moments N -0.024 - - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 -Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] -ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] - SubspaceRotationAdjust: set factor to 0.0598 -ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] - SubspaceRotationAdjust: set factor to 0.0421 -ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] - SubspaceRotationAdjust: set factor to 0.0293 -ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] - SubspaceRotationAdjust: set factor to 0.0453 -ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] - SubspaceRotationAdjust: set factor to 0.0519 -ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] - SubspaceRotationAdjust: set factor to 0.0447 -ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] - SubspaceRotationAdjust: set factor to 0.0536 -ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] - SubspaceRotationAdjust: set factor to 0.0701 -ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] - SubspaceRotationAdjust: set factor to 0.0772 -ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] - SubspaceRotationAdjust: set factor to 0.0965 -ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] - SubspaceRotationAdjust: set factor to 0.0957 -ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.501e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 - -# Ionic positions in cartesian coordinates: -ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 -ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 -ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 -ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 -ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 -ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 -ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 -ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 -ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 - -# Forces in Cartesian coordinates: -force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 -force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 -force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 -force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 -force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 -force C 0.000042589973823 0.003017898500597 0.001816849585111 1 -force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 -force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 -force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 -force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 -force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 -force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 -force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 -force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 -force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 -force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 -force C -0.000053809031958 0.000319088929691 0.001865340490761 1 -force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 -force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 -force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 -force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 -force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 -force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 -force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 -force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 -force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 -force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 -force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 -force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 -force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 -force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 -force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 -force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 -force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 -force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 -force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 -force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 -force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 -force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 -force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 -force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 - -# Energy components: - A_diel = -0.6269840396748644 - Eewald = 38751.3403470910270698 - EH = 39729.4054605848286883 - Eloc = -79549.8314249258983182 - Enl = -270.1434151435408921 - EvdW = -0.3326799817897925 - Exc = -796.6546182001472971 - Exc_core = 594.6256431408623939 - KE = 421.3105981131880071 - MuShift = -0.0084308612387170 -------------------------------------- - Etot = -1120.9155042223871988 - TS = 0.0017688078817831 -------------------------------------- - F = -1120.9172730302689160 - muN = -61.8661197950019215 -------------------------------------- - G = -1059.0511532352670656 - -IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 - -#--- Lowdin population analysis --- -# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 -# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 -# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 -# oxidation-state N -0.911 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 -Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] -ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] - SubspaceRotationAdjust: set factor to 0.0534 -ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] - SubspaceRotationAdjust: set factor to 0.0541 -ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] - SubspaceRotationAdjust: set factor to 0.0619 -ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] - SubspaceRotationAdjust: set factor to 0.0521 -ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] - SubspaceRotationAdjust: set factor to 0.0355 -ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] - SubspaceRotationAdjust: set factor to 0.0282 -ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] - SubspaceRotationAdjust: set factor to 0.0298 -ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] - SubspaceRotationAdjust: set factor to 0.0413 -ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] - SubspaceRotationAdjust: set factor to 0.0568 -ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.444e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 - -# Ionic positions in cartesian coordinates: -ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 -ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 -ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 -ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 -ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 -ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 -ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 -ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 -ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 - -# Forces in Cartesian coordinates: -force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 -force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 -force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 -force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 -force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 -force C 0.000037606778520 0.001951246054116 0.000734625190565 1 -force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 -force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 -force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 -force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 -force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 -force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 -force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 -force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 -force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 -force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 -force C -0.000025755674739 0.000293212753048 0.001319421509704 1 -force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 -force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 -force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 -force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 -force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 -force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 -force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 -force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 -force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 -force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 -force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 -force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 -force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 -force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 -force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 -force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 -force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 -force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 -force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 -force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 -force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 -force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 -force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 -force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 - -# Energy components: - A_diel = -0.6444303774905467 - Eewald = 38755.4371147923957324 - EH = 39732.0201970120979240 - Eloc = -79556.5448439156316454 - Enl = -270.1453124230117737 - EvdW = -0.3327787764461141 - Exc = -796.6640565818037203 - Exc_core = 594.6258085250892691 - KE = 421.3401734371097405 - MuShift = -0.0082060486770553 -------------------------------------- - Etot = -1120.9163343563689068 - TS = 0.0017149449460560 -------------------------------------- - F = -1120.9180493013150226 - muN = -61.8630234104410945 -------------------------------------- - G = -1059.0550258908738215 - -IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 - -#--- Lowdin population analysis --- -# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 -# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 -# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 -# oxidation-state N -0.895 -# magnetic-moments N -0.015 - - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 -Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] -ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] - SubspaceRotationAdjust: set factor to 0.0626 -ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] - SubspaceRotationAdjust: set factor to 0.04 -ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] - SubspaceRotationAdjust: set factor to 0.0432 -ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] - SubspaceRotationAdjust: set factor to 0.0538 -ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] - SubspaceRotationAdjust: set factor to 0.0279 -ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] - SubspaceRotationAdjust: set factor to 0.0505 -ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] - SubspaceRotationAdjust: set factor to 0.0463 -ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] - SubspaceRotationAdjust: set factor to 0.0375 -ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0557 -ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0605 -ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] - SubspaceRotationAdjust: set factor to 0.0923 -ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.217e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 - -# Ionic positions in cartesian coordinates: -ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 -ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 -ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 -ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 -ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 -ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 -ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 -ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 -ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 - -# Forces in Cartesian coordinates: -force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 -force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 -force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 -force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 -force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 -force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 -force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 -force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 -force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 -force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 -force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 -force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 -force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 -force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 -force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 -force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 -force C -0.000032506140577 0.000302694304285 0.001031080266242 1 -force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 -force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 -force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 -force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 -force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 -force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 -force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 -force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 -force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 -force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 -force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 -force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 -force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 -force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 -force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 -force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 -force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 -force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 -force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 -force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 -force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 -force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 -force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 -force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 - -# Energy components: - A_diel = -0.6652799721293755 - Eewald = 38763.4775161221987219 - EH = 39738.4559500552277314 - Eloc = -79571.0164374760206556 - Enl = -270.1480003888457873 - EvdW = -0.3329362004130016 - Exc = -796.6726736638231614 - Exc_core = 594.6257586468889258 - KE = 421.3673752214735373 - MuShift = -0.0079799506877409 -------------------------------------- - Etot = -1120.9167076061280568 - TS = 0.0016405844501551 -------------------------------------- - F = -1120.9183481905781719 - muN = -61.8599093214499334 -------------------------------------- - G = -1059.0584388691281674 - -IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 - -#--- Lowdin population analysis --- -# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 -# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 -# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 -# oxidation-state N -0.884 -# magnetic-moments N -0.012 - - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 -Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] -ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] - SubspaceRotationAdjust: set factor to 0.12 -ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] - SubspaceRotationAdjust: set factor to 0.0735 -ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] - SubspaceRotationAdjust: set factor to 0.0782 -ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] - SubspaceRotationAdjust: set factor to 0.0811 -ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] - SubspaceRotationAdjust: set factor to 0.066 -ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] - SubspaceRotationAdjust: set factor to 0.0592 -ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] - SubspaceRotationAdjust: set factor to 0.0487 -ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] - SubspaceRotationAdjust: set factor to 0.0387 -ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] - SubspaceRotationAdjust: set factor to 0.0312 -ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] - SubspaceRotationAdjust: set factor to 0.037 -ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] - SubspaceRotationAdjust: set factor to 0.0379 -ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] - SubspaceRotationAdjust: set factor to 0.0459 -ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] - SubspaceRotationAdjust: set factor to 0.0491 -ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] - SubspaceRotationAdjust: set factor to 0.058 -ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] - SubspaceRotationAdjust: set factor to 0.062 -ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] - SubspaceRotationAdjust: set factor to 0.0719 -ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] - SubspaceRotationAdjust: set factor to 0.0573 -ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] - SubspaceRotationAdjust: set factor to 0.0511 -ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.305e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 - -# Ionic positions in cartesian coordinates: -ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 -ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 -ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 -ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 -ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 -ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 -ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 -ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 -ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 - -# Forces in Cartesian coordinates: -force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 -force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 -force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 -force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 -force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 -force C 0.000072159316459 0.001252335986685 0.001609436916569 1 -force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 -force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 -force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 -force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 -force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 -force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 -force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 -force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 -force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 -force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 -force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 -force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 -force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 -force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 -force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 -force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 -force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 -force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 -force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 -force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 -force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 -force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 -force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 -force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 -force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 -force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 -force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 -force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 -force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 -force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 -force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 -force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 -force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 -force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 -force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 - -# Energy components: - A_diel = -0.6897056104240998 - Eewald = 38769.6900734416776686 - EH = 39743.4606667840489536 - Eloc = -79582.2133746949984925 - Enl = -270.1478890031953597 - EvdW = -0.3330681347070247 - Exc = -796.6734763226399991 - Exc_core = 594.6258300946381041 - KE = 421.3727504138347513 - MuShift = -0.0077678922655923 -------------------------------------- - Etot = -1120.9159609240275586 - TS = 0.0015630114396621 -------------------------------------- - F = -1120.9175239354672158 - muN = -61.8569886019870978 -------------------------------------- - G = -1059.0605353334801748 - -IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 - -#--- Lowdin population analysis --- -# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 -# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 -# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 -# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 -# oxidation-state N -0.869 -# magnetic-moments N -0.010 - - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 -Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] -ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] - SubspaceRotationAdjust: set factor to 0.0249 -ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] - SubspaceRotationAdjust: set factor to 0.0485 -ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] - SubspaceRotationAdjust: set factor to 0.0313 -ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] - SubspaceRotationAdjust: set factor to 0.0337 -ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] - SubspaceRotationAdjust: set factor to 0.0476 -ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] - SubspaceRotationAdjust: set factor to 0.0934 -ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] - SubspaceRotationAdjust: set factor to 0.0655 -ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] - SubspaceRotationAdjust: set factor to 0.0693 -ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.0659 -ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] - SubspaceRotationAdjust: set factor to 0.0896 -ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.256e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 - -# Ionic positions in cartesian coordinates: -ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 -ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 -ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 -ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 -ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 -ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 -ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 -ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 -ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 - -# Forces in Cartesian coordinates: -force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 -force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 -force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 -force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 -force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 -force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 -force C 0.000014794201877 0.000006712553073 0.000815489906254 1 -force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 -force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 -force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 -force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 -force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 -force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 -force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 -force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 -force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 -force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 -force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 -force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 -force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 -force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 -force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 -force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 -force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 -force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 -force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 -force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 -force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 -force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 -force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 -force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 -force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 -force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 -force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 -force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 -force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 -force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 -force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 -force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 -force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 -force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 - -# Energy components: - A_diel = -0.7118523933825396 - Eewald = 38779.6693761472270126 - EH = 39752.6947013274257188 - Eloc = -79601.4249698905332480 - Enl = -270.1534625975173185 - EvdW = -0.3332234850449560 - Exc = -796.6865276257407231 - Exc_core = 594.6258066030057989 - KE = 421.4123961704768817 - MuShift = -0.0076089625025492 -------------------------------------- - Etot = -1120.9153647065857058 - TS = 0.0014892958831286 -------------------------------------- - F = -1120.9168540024688809 - muN = -61.8547996332706518 -------------------------------------- - G = -1059.0620543691982220 - -IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 - -#--- Lowdin population analysis --- -# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 -# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 -# oxidation-state N -0.863 -# magnetic-moments N -0.008 - - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 -Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] -ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] - SubspaceRotationAdjust: set factor to 0.0262 -ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] - SubspaceRotationAdjust: set factor to 0.0316 -ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] - SubspaceRotationAdjust: set factor to 0.0336 -ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] - SubspaceRotationAdjust: set factor to 0.053 -ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] - SubspaceRotationAdjust: set factor to 0.038 -ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] - SubspaceRotationAdjust: set factor to 0.0384 -ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] - SubspaceRotationAdjust: set factor to 0.0292 -ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] - SubspaceRotationAdjust: set factor to 0.0359 -ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] - SubspaceRotationAdjust: set factor to 0.0509 -ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] - SubspaceRotationAdjust: set factor to 0.0555 -ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] - SubspaceRotationAdjust: set factor to 0.0892 -ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] - SubspaceRotationAdjust: set factor to 0.0821 -ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] - SubspaceRotationAdjust: set factor to 0.0675 -ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] - SubspaceRotationAdjust: set factor to 0.0673 -ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] - SubspaceRotationAdjust: set factor to 0.091 -ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] - SubspaceRotationAdjust: set factor to 0.0829 -ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] - SubspaceRotationAdjust: set factor to 0.0608 -ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] - SubspaceRotationAdjust: set factor to 0.0916 -ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] - SubspaceRotationAdjust: set factor to 0.0758 -ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] - SubspaceRotationAdjust: set factor to 0.093 -ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] - SubspaceRotationAdjust: set factor to 0.114 -ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] - SubspaceRotationAdjust: set factor to 0.092 -ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] - SubspaceRotationAdjust: set factor to 0.0956 -ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] - SubspaceRotationAdjust: set factor to 0.111 -ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] - SubspaceRotationAdjust: set factor to 0.105 -ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] - SubspaceRotationAdjust: set factor to 0.0948 -ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] - SubspaceRotationAdjust: set factor to 0.119 -ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] - SubspaceRotationAdjust: set factor to 0.0926 -ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] - SubspaceRotationAdjust: set factor to 0.163 -ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] - SubspaceRotationAdjust: set factor to 0.159 -ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] - SubspaceRotationAdjust: set factor to 0.145 -ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] - SubspaceRotationAdjust: set factor to 0.334 -ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] - SubspaceRotationAdjust: set factor to 0.308 -ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] - SubspaceRotationAdjust: set factor to 0.346 -ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] - SubspaceRotationAdjust: set factor to 0.351 -ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] - SubspaceRotationAdjust: set factor to 0.463 -ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] - SubspaceRotationAdjust: set factor to 0.284 -ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] - SubspaceRotationAdjust: set factor to 0.297 -ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] - SubspaceRotationAdjust: set factor to 0.253 -ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] - SubspaceRotationAdjust: set factor to 0.219 -ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] - SubspaceRotationAdjust: set factor to 0.204 -ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.068e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 - -# Ionic positions in cartesian coordinates: -ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 -ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 -ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 -ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 -ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 -ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 -ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 -ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 -ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 - -# Forces in Cartesian coordinates: -force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 -force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 -force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 -force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 -force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 -force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 -force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 -force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 -force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 -force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 -force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 -force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 -force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 -force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 -force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 -force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 -force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 -force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 -force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 -force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 -force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 -force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 -force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 -force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 -force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 -force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 -force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 -force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 -force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 -force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 -force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 -force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 -force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 -force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 -force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 -force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 -force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 -force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 -force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 -force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 -force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 - -# Energy components: - A_diel = -0.7320579393514058 - Eewald = 38794.1410491641290719 - EH = 39766.0375185524899280 - Eloc = -79629.2447557189589133 - Enl = -270.1594677016043988 - EvdW = -0.3334782106493844 - Exc = -796.7011054863980917 - Exc_core = 594.6257437730023412 - KE = 421.4606504893110923 - MuShift = -0.0074274603517292 -------------------------------------- - Etot = -1120.9133305383718380 - TS = 0.0014895137979732 -------------------------------------- - F = -1120.9148200521697163 - muN = -61.8522997709257680 -------------------------------------- - G = -1059.0625202812439056 - -IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 - -#--- Lowdin population analysis --- -# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 -# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 -# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.851 -# magnetic-moments N -0.004 - - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 -Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] -ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] - SubspaceRotationAdjust: set factor to 0.0882 -ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] - SubspaceRotationAdjust: set factor to 0.0986 -ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] - SubspaceRotationAdjust: set factor to 0.0935 -ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] - SubspaceRotationAdjust: set factor to 0.0697 -ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] - SubspaceRotationAdjust: set factor to 0.0679 -ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] - SubspaceRotationAdjust: set factor to 0.0808 -ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] - SubspaceRotationAdjust: set factor to 0.0691 -ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] - SubspaceRotationAdjust: set factor to 0.0807 -ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] - SubspaceRotationAdjust: set factor to 0.0732 -ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] - SubspaceRotationAdjust: set factor to 0.087 -ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] - SubspaceRotationAdjust: set factor to 0.0894 -ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] - SubspaceRotationAdjust: set factor to 0.106 -ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] - SubspaceRotationAdjust: set factor to 0.089 -ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] - SubspaceRotationAdjust: set factor to 0.11 -ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.058e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 - -# Ionic positions in cartesian coordinates: -ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 -ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 -ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 -ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 -ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 -ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 -ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 -ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 -ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 - -# Forces in Cartesian coordinates: -force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 -force C -0.000130693165026 0.000127341190726 0.000126405933288 1 -force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 -force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 -force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 -force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 -force C 0.000072840408546 0.000033277444893 0.000242279343374 1 -force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 -force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 -force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 -force C -0.000491147216625 0.000222379552207 0.000234470930230 1 -force C 0.000002243732279 0.000005204114622 0.000080387235671 1 -force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 -force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 -force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 -force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 -force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 -force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 -force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 -force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 -force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 -force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 -force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 -force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 -force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 -force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 -force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 -force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 -force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 -force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 -force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 -force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 -force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 -force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 -force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 -force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 -force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 -force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 -force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 -force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 -force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 - -# Energy components: - A_diel = -0.7286928900790074 - Eewald = 38795.9260681061714422 - EH = 39768.0231878057093127 - Eloc = -79633.0231477865454508 - Enl = -270.1594417408389290 - EvdW = -0.3334999611453632 - Exc = -796.7039564091730881 - Exc_core = 594.6257512163722367 - KE = 421.4674306582320469 - MuShift = -0.0074550707430036 -------------------------------------- - Etot = -1120.9137560720330384 - TS = 0.0014752725980177 -------------------------------------- - F = -1120.9152313446311382 - muN = -61.8526800538985171 -------------------------------------- - G = -1059.0625512907326993 - -IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.849 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 -Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] -ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] - SubspaceRotationAdjust: set factor to 0.0777 -ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] - SubspaceRotationAdjust: set factor to 0.0535 -ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] - SubspaceRotationAdjust: set factor to 0.0603 -ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] - SubspaceRotationAdjust: set factor to 0.0575 -ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] - SubspaceRotationAdjust: set factor to 0.0627 -ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] - SubspaceRotationAdjust: set factor to 0.0812 -ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.171e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 - -# Ionic positions in cartesian coordinates: -ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 -ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 -ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 -ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 -ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 -ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 -ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 -ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 -ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 - -# Forces in Cartesian coordinates: -force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 -force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 -force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 -force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 -force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 -force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 -force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 -force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 -force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 -force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 -force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 -force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 -force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 -force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 -force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 -force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 -force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 -force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 -force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 -force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 -force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 -force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 -force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 -force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 -force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 -force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 -force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 -force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 -force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 -force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 -force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 -force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 -force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 -force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 -force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 -force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 -force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 -force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 -force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 -force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 -force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 - -# Energy components: - A_diel = -0.7273669922087918 - Eewald = 38796.5298414231001516 - EH = 39768.5403526348891319 - Eloc = -79634.1450405560608488 - Enl = -270.1596273416523672 - EvdW = -0.3335161594042274 - Exc = -796.7037877430670960 - Exc_core = 594.6257629160249962 - KE = 421.4670822609709830 - MuShift = -0.0074532100896885 -------------------------------------- - Etot = -1120.9137527674886314 - TS = 0.0014711591013757 -------------------------------------- - F = -1120.9152239265899880 - muN = -61.8526544267798428 -------------------------------------- - G = -1059.0625694998102517 - -IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 -# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 -Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] -ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] - SubspaceRotationAdjust: set factor to 0.0435 -ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] - SubspaceRotationAdjust: set factor to 0.0802 -ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] - SubspaceRotationAdjust: set factor to 0.069 -ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] - SubspaceRotationAdjust: set factor to 0.048 -ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] - SubspaceRotationAdjust: set factor to 0.0907 -ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] - SubspaceRotationAdjust: set factor to 0.0776 -ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 -ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.125e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 - -# Ionic positions in cartesian coordinates: -ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 -ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 -ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 -ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 -ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 -ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 -ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 -ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 -ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 - -# Forces in Cartesian coordinates: -force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 -force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 -force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 -force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 -force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 -force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 -force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 -force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 -force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 -force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 -force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 -force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 -force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 -force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 -force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 -force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 -force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 -force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 -force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 -force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 -force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 -force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 -force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 -force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 -force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 -force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 -force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 -force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 -force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 -force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 -force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 -force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 -force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 -force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 -force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 -force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 -force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 -force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 -force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 -force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 -force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 - -# Energy components: - A_diel = -0.7278852361940140 - Eewald = 38799.9547770912613487 - EH = 39771.9116527662408771 - Eloc = -79640.9448731117008720 - Enl = -270.1609106229860231 - EvdW = -0.3335812705641850 - Exc = -796.7066589994444712 - Exc_core = 594.6257932052495789 - KE = 421.4754009793348359 - MuShift = -0.0074509218982978 -------------------------------------- - Etot = -1120.9137361206994683 - TS = 0.0014677993096100 -------------------------------------- - F = -1120.9152039200091622 - muN = -61.8526229111009940 -------------------------------------- - G = -1059.0625810089081824 - -IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 -# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 -Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] -ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] - SubspaceRotationAdjust: set factor to 0.0367 -ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] - SubspaceRotationAdjust: set factor to 0.0694 -ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] - SubspaceRotationAdjust: set factor to 0.0678 -ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] - SubspaceRotationAdjust: set factor to 0.0769 -ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] - SubspaceRotationAdjust: set factor to 0.0722 -ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.750e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 - -# Ionic positions in cartesian coordinates: -ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 -ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 -ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 -ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 -ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 -ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 -ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 -ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 -ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 - -# Forces in Cartesian coordinates: -force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 -force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 -force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 -force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 -force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 -force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 -force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 -force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 -force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 -force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 -force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 -force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 -force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 -force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 -force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 -force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 -force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 -force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 -force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 -force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 -force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 -force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 -force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 -force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 -force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 -force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 -force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 -force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 -force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 -force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 -force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 -force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 -force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 -force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 -force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 -force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 -force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 -force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 -force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 -force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 -force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 - -# Energy components: - A_diel = -0.7278150050546144 - Eewald = 38802.1446665253170067 - EH = 39774.2292264261268429 - Eloc = -79645.4548552065243712 - Enl = -270.1617597387623277 - EvdW = -0.3336183495272870 - Exc = -796.7087024018451302 - Exc_core = 594.6258041871979003 - KE = 421.4806014929992557 - MuShift = -0.0074630668416212 -------------------------------------- - Etot = -1120.9139151369222418 - TS = 0.0014645869285871 -------------------------------------- - F = -1120.9153797238507195 - muN = -61.8527901856283577 -------------------------------------- - G = -1059.0625895382222552 - -IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 -# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 -Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] -ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] - SubspaceRotationAdjust: set factor to 0.0486 -ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] - SubspaceRotationAdjust: set factor to 0.0552 -ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] - SubspaceRotationAdjust: set factor to 0.0599 -ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.921e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 - -# Ionic positions in cartesian coordinates: -ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 -ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 -ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 -ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 -ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 -ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 -ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 -ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 -ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 - -# Forces in Cartesian coordinates: -force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 -force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 -force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 -force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 -force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 -force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 -force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 -force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 -force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 -force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 -force C -0.000086146806251 0.000083844841309 0.000042051860206 1 -force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 -force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 -force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 -force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 -force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 -force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 -force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 -force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 -force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 -force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 -force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 -force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 -force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 -force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 -force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 -force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 -force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 -force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 -force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 -force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 -force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 -force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 -force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 -force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 -force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 -force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 -force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 -force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 -force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 -force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 - -# Energy components: - A_diel = -0.7269950599345385 - Eewald = 38803.1912795634780196 - EH = 39775.3166089357473538 - Eloc = -79647.5920994735934073 - Enl = -270.1618154209642739 - EvdW = -0.3336358293145684 - Exc = -796.7101488293942566 - Exc_core = 594.6258099922279143 - KE = 421.4844651353773770 - MuShift = -0.0074686521623701 -------------------------------------- - Etot = -1120.9139996385417817 - TS = 0.0014609776617570 -------------------------------------- - F = -1120.9154606162035179 - muN = -61.8528671132733550 -------------------------------------- - G = -1059.0625935029302127 - -IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 -# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) - mu : -0.190000 - LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - HOMO-LUMO gap: +0.001225 - Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'kPts' ... done -End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) -Done! - -PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total -PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total -PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total -PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total -PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total -PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total -PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total -PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total -PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total -PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total -PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total -PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total -PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total -PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total -PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total -PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total -PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total -PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total -PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total -PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total -PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total -PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total -PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total - -MEMUSAGE: ColumnBundle 5.784960 GB -MEMUSAGE: complexScalarFieldTilde 0.014954 GB -MEMUSAGE: IndexArrays 0.030359 GB -MEMUSAGE: matrix 0.171459 GB -MEMUSAGE: misc 0.008798 GB -MEMUSAGE: RealKernel 0.003762 GB -MEMUSAGE: ScalarField 0.381317 GB -MEMUSAGE: ScalarFieldTilde 0.270287 GB -MEMUSAGE: Total 6.116683 GB diff --git a/tests/jdftx/io/example_files/ex_out_slice_ionmin b/tests/jdftx/io/example_files/ex_out_slice_ionmin deleted file mode 100644 index 26c5a7e5fb..0000000000 --- a/tests/jdftx/io/example_files/ex_out_slice_ionmin +++ /dev/null @@ -1,6732 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash e155c65d) *************** - -Start date and time: Wed Jun 5 01:17:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001652 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Slab 001 -coulomb-truncation-embed 8.21814 4.57743 20.4455 -davidson-band-ratio 1.1 -dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump -dump-name $VAR -elec-cutoff 25 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 195 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 12.348814000000001 6.161090000000000 0.000000000000000 \ - 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -target-mu -0.19 no - -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 70.7507 ] -unit cell volume = 9350.26 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00388087 -0.00224385 0.0888074 ] -Minimum fftbox size, Smin = [ 56 56 320 ] -Chosen fftbox size, S = [ 56 56 320 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': - Title: N. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -9.763716. 5 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.681964 - |210> occupation: 3 eigenvalue: -0.260726 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 491 points: - l: 0 eig: -0.681964 rCut: 1.15 - l: 0 eig: 0.000000 rCut: 1.15 - l: 1 eig: -0.260729 rCut: 1.2 - l: 1 eig: 0.500000 rCut: 1.2 - Partial core density with radius 0.8 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.20 bohrs. - -Initialized 3 species with 41 total atoms. - -Folded 1 k-points by 4x4x1 to 16 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 325.000000 nBands: 195 nStates: 32 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 55826.812 , ideal nbasis = 55824.864 - ----------- Setting up coulomb interaction ---------- -Fluid mode embedding: using embedded box, but periodic Coulomb kernel. -(Fluid response is responsible for (approximate) separation between periodic images.) -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 141.501 ] -unit cell volume = 18700.5 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00194044 -0.00112192 0.0444037 ] -Chosen fftbox size, S = [ 56 56 640 ] -Integer grid location selected as the embedding center: - Grid: [ 25 24 90 ] - Lattice: [ 0.452104 0.427715 0.282269 ] - Cartesian: [ 8.21814 4.57743 20.4455 ] -Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] - -Initializing DFT-D2 calculator for fluid / solvation: - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 5.703087 bohr. -Real space sum over 1125 unit cells with max indices [ 7 7 2 ] -Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -C pseudo-atom occupations: s ( 2 ) p ( 2 ) -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -N pseudo-atom occupations: s ( 2 ) p ( 3 ) - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] -LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] -LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 -LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] -LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] -LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] -LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] -LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] -LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] -LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 -LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. -LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] -LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] -LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] -LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] -LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] -LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] -LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] -LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] -LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] -LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] -LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] -LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] -LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] -LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] -LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] -LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] -LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 -LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0137949 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Grand-canonical (fixed-potential) DFT: - R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 97.80 - - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 - FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] - SubspaceRotationAdjust: set factor to 0.53 -ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 - FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] - SubspaceRotationAdjust: set factor to 0.255 -ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. - FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 - FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] - SubspaceRotationAdjust: set factor to 0.109 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. - FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] - SubspaceRotationAdjust: set factor to 0.0676 -ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 - FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. - FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] - SubspaceRotationAdjust: set factor to 0.0795 -ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 - FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 - FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 - FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] - SubspaceRotationAdjust: set factor to 0.0671 -ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 - FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 - FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] - SubspaceRotationAdjust: set factor to 0.0427 -ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. - FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] - SubspaceRotationAdjust: set factor to 0.0291 -ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 - FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] - SubspaceRotationAdjust: set factor to 0.041 -ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 - FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] - SubspaceRotationAdjust: set factor to 0.036 -ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 - FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 - FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] - SubspaceRotationAdjust: set factor to 0.0456 -ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 - FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 - FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 - FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 - FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 - FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 - FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 - FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 - FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 - FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 - FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] - SubspaceRotationAdjust: set factor to 0.0311 -ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 - FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 - FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 - FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] - SubspaceRotationAdjust: set factor to 0.0315 -ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 - FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 - FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 - FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 - FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 - FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] - SubspaceRotationAdjust: set factor to 0.0391 -ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 - FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 - FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 - FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 - FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 - FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] - SubspaceRotationAdjust: set factor to 0.0284 -ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 - FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 - FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 - FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] - SubspaceRotationAdjust: set factor to 0.0272 -ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 - FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 - FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 - FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] - SubspaceRotationAdjust: set factor to 0.0306 -ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 - FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 - FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 - FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 - FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 - FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 - FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 - FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 - FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 - FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 -ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. - FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 - FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] - SubspaceRotationAdjust: set factor to 0.0664 -ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 -ElecMinimize: Bad step direction: g.d > 0. -ElecMinimize: Undoing step. -ElecMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 - FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] - SubspaceRotationAdjust: set factor to 0.018 -ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. - FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] - SubspaceRotationAdjust: set factor to 0.0226 -ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 - FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 - FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 - FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] - SubspaceRotationAdjust: set factor to 0.024 -ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 - FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] - SubspaceRotationAdjust: set factor to 0.0267 -ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 - FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 - FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] - SubspaceRotationAdjust: set factor to 0.0243 -ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 - FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] - SubspaceRotationAdjust: set factor to 0.0223 -ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 - FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] - SubspaceRotationAdjust: set factor to 0.0261 -ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 - FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 - FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] - SubspaceRotationAdjust: set factor to 0.0256 -ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 - FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 - FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 - FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] - SubspaceRotationAdjust: set factor to 0.0343 -ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 - FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 - FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] - SubspaceRotationAdjust: set factor to 0.0423 -ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 - FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 - FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 - FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 - FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 - FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] - SubspaceRotationAdjust: set factor to 0.0475 -ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 - FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] - SubspaceRotationAdjust: set factor to 0.0507 -ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 - FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] - SubspaceRotationAdjust: set factor to 0.0501 -ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 - FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] - SubspaceRotationAdjust: set factor to 0.0606 -ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 - FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 - FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 - FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] - SubspaceRotationAdjust: set factor to 0.0645 -ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 - FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] - SubspaceRotationAdjust: set factor to 0.0716 -ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 - FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] - SubspaceRotationAdjust: set factor to 0.0641 -ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 - FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 - FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 - FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 - FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] - SubspaceRotationAdjust: set factor to 0.078 -ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 - FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] - SubspaceRotationAdjust: set factor to 0.0757 -ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 - FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] - SubspaceRotationAdjust: set factor to 0.0846 -ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 - FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 - FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 - FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] - SubspaceRotationAdjust: set factor to 0.0917 -ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 - FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] - SubspaceRotationAdjust: set factor to 0.0977 -ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 - FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.184e-03 -Vacuum energy after initial minimize, F = -1058.928482659418250 - -Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] -ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] - SubspaceRotationAdjust: set factor to 0.0247 -ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] - SubspaceRotationAdjust: set factor to 0.0339 -ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] - SubspaceRotationAdjust: set factor to 0.0439 -ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] - SubspaceRotationAdjust: set factor to 0.0554 -ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] - SubspaceRotationAdjust: set factor to 0.0649 -ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] - SubspaceRotationAdjust: set factor to 0.0832 -ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] - SubspaceRotationAdjust: set factor to 0.14 -ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] - SubspaceRotationAdjust: set factor to 0.164 -ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] - SubspaceRotationAdjust: set factor to 0.209 -ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] - SubspaceRotationAdjust: set factor to 0.282 -ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] - SubspaceRotationAdjust: set factor to 0.409 -ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] - SubspaceRotationAdjust: set factor to 0.54 -ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] - SubspaceRotationAdjust: set factor to 0.598 -ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] - SubspaceRotationAdjust: set factor to 0.68 -ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] - SubspaceRotationAdjust: set factor to 0.764 -ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] - SubspaceRotationAdjust: set factor to 0.753 -ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] - SubspaceRotationAdjust: set factor to 0.678 -ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] - SubspaceRotationAdjust: set factor to 0.919 - SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] - SubspaceRotationAdjust: set factor to 0.569 -ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] - SubspaceRotationAdjust: set factor to 0.339 -ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] - SubspaceRotationAdjust: set factor to 0.139 -ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] - SubspaceRotationAdjust: set factor to 0.12 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] - SubspaceRotationAdjust: set factor to 0.0382 -ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] - SubspaceRotationAdjust: set factor to 0.0353 -ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] - SubspaceRotationAdjust: set factor to 0.0346 -ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] - SubspaceRotationAdjust: set factor to 0.0348 -ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] - SubspaceRotationAdjust: set factor to 0.0364 -ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] - SubspaceRotationAdjust: set factor to 0.0444 -ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] - SubspaceRotationAdjust: set factor to 0.0429 -ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] - SubspaceRotationAdjust: set factor to 0.0449 -ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] - SubspaceRotationAdjust: set factor to 0.0493 -ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] - SubspaceRotationAdjust: set factor to 0.0602 -ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] - SubspaceRotationAdjust: set factor to 0.0563 -ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] - SubspaceRotationAdjust: set factor to 0.0631 -ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] - SubspaceRotationAdjust: set factor to 0.0943 -ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] - SubspaceRotationAdjust: set factor to 0.0814 -ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] - SubspaceRotationAdjust: set factor to 0.166 -ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.200e-04 -Single-point solvation energy estimate, DeltaG = -0.062010596103164 - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - -# Ionic positions in cartesian coordinates: -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 - -# Forces in Cartesian coordinates: -force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 -force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 -force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 -force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 -force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 -force C 0.000313351282455 0.009280009598958 0.003550903720212 1 -force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 -force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 -force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 -force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 -force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 -force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 -force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 -force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 -force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 -force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 -force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 -force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 -force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 -force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 -force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 -force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 -force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 -force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 -force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 -force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 -force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 -force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 -force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 -force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 -force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 -force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 -force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 -force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 -force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 -force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 -force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 -force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 -force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 -force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 -force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 - -# Energy components: - A_diel = -0.5520817657706983 - Eewald = 38770.7949928904708941 - EH = 39738.1618029754172312 - Eloc = -79577.9549065649043769 - Enl = -270.1277374653776633 - EvdW = -0.3326955674138712 - Exc = -796.5618471953540620 - Exc_core = 594.6256479051780843 - KE = 421.1007285301809588 - MuShift = -0.0084208898122683 -------------------------------------- - Etot = -1120.8545171473820119 - TS = 0.0019585648597569 -------------------------------------- - F = -1120.8564757122417177 - muN = -61.8659824567202961 -------------------------------------- - G = -1058.9904932555214145 - -IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 - -#--- Lowdin population analysis --- -# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 -# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 -# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 -# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 -# oxidation-state N -1.094 -# magnetic-moments N -0.027 - - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] -ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] - SubspaceRotationAdjust: set factor to 0.0938 -ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] - SubspaceRotationAdjust: set factor to 0.0801 -ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] - SubspaceRotationAdjust: set factor to 0.0574 -ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] - SubspaceRotationAdjust: set factor to 0.0495 -ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] - SubspaceRotationAdjust: set factor to 0.083 -ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0597 -ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] - SubspaceRotationAdjust: set factor to 0.0825 -ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] - SubspaceRotationAdjust: set factor to 0.0344 -ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0356 -ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] - SubspaceRotationAdjust: set factor to 0.0424 -ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] - SubspaceRotationAdjust: set factor to 0.0624 -ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] - SubspaceRotationAdjust: set factor to 0.0586 -ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.185e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 -Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] -ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] - SubspaceRotationAdjust: set factor to 0.0325 -ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] - SubspaceRotationAdjust: set factor to 0.0235 -ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] - SubspaceRotationAdjust: set factor to 0.0251 -ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] - SubspaceRotationAdjust: set factor to 0.0271 -ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] - SubspaceRotationAdjust: set factor to 0.034 -ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] - SubspaceRotationAdjust: set factor to 0.0372 -ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] - SubspaceRotationAdjust: set factor to 0.0457 -ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] - SubspaceRotationAdjust: set factor to 0.0516 -ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] - SubspaceRotationAdjust: set factor to 0.0537 -ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] - SubspaceRotationAdjust: set factor to 0.0576 -ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] - SubspaceRotationAdjust: set factor to 0.0613 -ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] - SubspaceRotationAdjust: set factor to 0.0668 -ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] - SubspaceRotationAdjust: set factor to 0.0823 -ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] - SubspaceRotationAdjust: set factor to 0.0898 -ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] - SubspaceRotationAdjust: set factor to 0.116 -ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] - SubspaceRotationAdjust: set factor to 0.15 -ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] - SubspaceRotationAdjust: set factor to 0.148 -ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] - SubspaceRotationAdjust: set factor to 0.138 -ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] - SubspaceRotationAdjust: set factor to 0.0809 -ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] - SubspaceRotationAdjust: set factor to 0.09 -ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] - SubspaceRotationAdjust: set factor to 0.0946 -ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] - SubspaceRotationAdjust: set factor to 0.0931 -ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] - SubspaceRotationAdjust: set factor to 0.137 -ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] - SubspaceRotationAdjust: set factor to 0.167 -ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] - SubspaceRotationAdjust: set factor to 0.195 -ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] - SubspaceRotationAdjust: set factor to 0.128 -ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.240e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 - -# Ionic positions in cartesian coordinates: -ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 -ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 -ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 -ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 -ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 -ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 -ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 -ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 -ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 - -# Forces in Cartesian coordinates: -force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 -force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 -force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 -force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 -force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 -force C -0.000054415932264 0.004299284865123 0.005140866661383 1 -force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 -force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 -force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 -force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 -force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 -force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 -force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 -force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 -force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 -force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 -force C -0.000047774071816 0.000479137029067 0.001623561632319 1 -force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 -force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 -force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 -force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 -force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 -force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 -force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 -force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 -force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 -force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 -force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 -force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 -force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 -force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 -force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 -force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 -force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 -force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 -force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 -force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 -force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 -force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 -force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 -force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 - -# Energy components: - A_diel = -0.5707683957829115 - Eewald = 38756.7710350306733744 - EH = 39732.6852943400299409 - Eloc = -79558.4555548908829223 - Enl = -270.1289788131679757 - EvdW = -0.3325608525674292 - Exc = -796.5774800527392472 - Exc_core = 594.6256223180482721 - KE = 421.1049263588306530 - MuShift = -0.0088016449665616 -------------------------------------- - Etot = -1120.8872666025299623 - TS = 0.0019273280457110 -------------------------------------- - F = -1120.8891939305756296 - muN = -61.8712266671527331 -------------------------------------- - G = -1059.0179672634228609 - -IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 - -#--- Lowdin population analysis --- -# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 -# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 -# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 -# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 -# oxidation-state N -1.036 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] -ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] - SubspaceRotationAdjust: set factor to 0.0616 -ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] - SubspaceRotationAdjust: set factor to 0.0875 -ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] - SubspaceRotationAdjust: set factor to 0.086 -ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] - SubspaceRotationAdjust: set factor to 0.0361 -ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] - SubspaceRotationAdjust: set factor to 0.051 -ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] - SubspaceRotationAdjust: set factor to 0.0442 -ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0281 -ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] - SubspaceRotationAdjust: set factor to 0.0342 -ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] - SubspaceRotationAdjust: set factor to 0.054 -ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] - SubspaceRotationAdjust: set factor to 0.0443 -ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] - SubspaceRotationAdjust: set factor to 0.0589 -ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.791e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 -Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] -ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] - SubspaceRotationAdjust: set factor to 0.0308 -ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] - SubspaceRotationAdjust: set factor to 0.0407 -ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] - SubspaceRotationAdjust: set factor to 0.0418 -ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] - SubspaceRotationAdjust: set factor to 0.0351 -ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] - SubspaceRotationAdjust: set factor to 0.0302 -ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.0263 -ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] - SubspaceRotationAdjust: set factor to 0.0289 -ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] - SubspaceRotationAdjust: set factor to 0.0242 -ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] - SubspaceRotationAdjust: set factor to 0.035 -ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] - SubspaceRotationAdjust: set factor to 0.0388 -ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] - SubspaceRotationAdjust: set factor to 0.0532 -ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] - SubspaceRotationAdjust: set factor to 0.0498 -ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] - SubspaceRotationAdjust: set factor to 0.0612 -ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] - SubspaceRotationAdjust: set factor to 0.0723 -ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] - SubspaceRotationAdjust: set factor to 0.0822 -ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] - SubspaceRotationAdjust: set factor to 0.098 -ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] - SubspaceRotationAdjust: set factor to 0.0745 -ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] - SubspaceRotationAdjust: set factor to 0.079 -ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] - SubspaceRotationAdjust: set factor to 0.0984 -ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] - SubspaceRotationAdjust: set factor to 0.0911 -ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] - SubspaceRotationAdjust: set factor to 0.0787 -ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] - SubspaceRotationAdjust: set factor to 0.0833 -ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] - SubspaceRotationAdjust: set factor to 0.126 -ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.169 -ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] - SubspaceRotationAdjust: set factor to 0.162 -ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] - SubspaceRotationAdjust: set factor to 0.232 -ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] - SubspaceRotationAdjust: set factor to 0.207 -ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] - SubspaceRotationAdjust: set factor to 0.261 -ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] - SubspaceRotationAdjust: set factor to 0.3 -ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] - SubspaceRotationAdjust: set factor to 0.19 -ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] - SubspaceRotationAdjust: set factor to 0.131 -ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.347e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 - -# Ionic positions in cartesian coordinates: -ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 -ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 -ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 -ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 -ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 -ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 -ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 -ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 -ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 - -# Forces in Cartesian coordinates: -force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 -force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 -force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 -force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 -force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 -force C 0.000064497720986 0.005164250476068 0.004620663040566 1 -force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 -force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 -force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 -force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 -force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 -force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 -force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 -force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 -force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 -force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 -force C -0.000034812838480 0.000198684579589 0.002158680190135 1 -force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 -force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 -force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 -force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 -force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 -force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 -force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 -force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 -force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 -force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 -force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 -force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 -force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 -force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 -force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 -force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 -force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 -force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 -force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 -force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 -force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 -force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 -force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 -force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 - -# Energy components: - A_diel = -0.6017999088258488 - Eewald = 38747.6436483572615543 - EH = 39727.2466259735301719 - Eloc = -79543.9370673291268758 - Enl = -270.1374359284492357 - EvdW = -0.3325479994262917 - Exc = -796.6218297879697730 - Exc_core = 594.6254758271419405 - KE = 421.2131575782876212 - MuShift = -0.0087621959431202 -------------------------------------- - Etot = -1120.9105354135226662 - TS = 0.0018592357082178 -------------------------------------- - F = -1120.9123946492309187 - muN = -61.8706833285322375 -------------------------------------- - G = -1059.0417113206985960 - -IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 - -#--- Lowdin population analysis --- -# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 -# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 -# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 -# oxidation-state N -0.958 -# magnetic-moments N -0.030 - - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 -Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] -ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] - SubspaceRotationAdjust: set factor to 0.0726 -ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] - SubspaceRotationAdjust: set factor to 0.0569 -ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] - SubspaceRotationAdjust: set factor to 0.0611 -ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] - SubspaceRotationAdjust: set factor to 0.0451 -ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] - SubspaceRotationAdjust: set factor to 0.0295 -ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] - SubspaceRotationAdjust: set factor to 0.0591 -ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] - SubspaceRotationAdjust: set factor to 0.074 -ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.075 -ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] - SubspaceRotationAdjust: set factor to 0.0674 -ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] - SubspaceRotationAdjust: set factor to 0.0797 -ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] - SubspaceRotationAdjust: set factor to 0.0677 -ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] - SubspaceRotationAdjust: set factor to 0.0684 -ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.630e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 - -# Ionic positions in cartesian coordinates: -ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 -ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 -ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 -ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 -ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 -ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 -ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 -ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 -ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 - -# Forces in Cartesian coordinates: -force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 -force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 -force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 -force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 -force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 -force C 0.000020202100229 0.004191701608925 0.003307755851012 1 -force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 -force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 -force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 -force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 -force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 -force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 -force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 -force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 -force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 -force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 -force C -0.000055294629132 0.000251629221638 0.002138593305189 1 -force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 -force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 -force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 -force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 -force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 -force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 -force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 -force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 -force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 -force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 -force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 -force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 -force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 -force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 -force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 -force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 -force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 -force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 -force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 -force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 -force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 -force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 -force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 -force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 - -# Energy components: - A_diel = -0.6118388452893918 - Eewald = 38749.0553856746046222 - EH = 39728.1279658669227501 - Eloc = -79546.2562491338321706 - Enl = -270.1410790056738165 - EvdW = -0.3326080487741668 - Exc = -796.6406216852557236 - Exc_core = 594.6255026577516674 - KE = 421.2684762030652337 - MuShift = -0.0086197941512999 -------------------------------------- - Etot = -1120.9136861106244396 - TS = 0.0018157133271025 -------------------------------------- - F = -1120.9155018239514447 - muN = -61.8687220025886688 -------------------------------------- - G = -1059.0467798213628612 - -IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 -# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 -# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 -# oxidation-state N -0.931 -# magnetic-moments N -0.024 - - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 -Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] -ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] - SubspaceRotationAdjust: set factor to 0.0598 -ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] - SubspaceRotationAdjust: set factor to 0.0421 -ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] - SubspaceRotationAdjust: set factor to 0.0293 -ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] - SubspaceRotationAdjust: set factor to 0.0453 -ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] - SubspaceRotationAdjust: set factor to 0.0519 -ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] - SubspaceRotationAdjust: set factor to 0.0447 -ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] - SubspaceRotationAdjust: set factor to 0.0536 -ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] - SubspaceRotationAdjust: set factor to 0.0701 -ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] - SubspaceRotationAdjust: set factor to 0.0772 -ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] - SubspaceRotationAdjust: set factor to 0.0965 -ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] - SubspaceRotationAdjust: set factor to 0.0957 -ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.501e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 - -# Ionic positions in cartesian coordinates: -ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 -ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 -ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 -ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 -ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 -ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 -ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 -ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 -ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 - -# Forces in Cartesian coordinates: -force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 -force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 -force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 -force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 -force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 -force C 0.000042589973823 0.003017898500597 0.001816849585111 1 -force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 -force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 -force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 -force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 -force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 -force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 -force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 -force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 -force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 -force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 -force C -0.000053809031958 0.000319088929691 0.001865340490761 1 -force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 -force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 -force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 -force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 -force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 -force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 -force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 -force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 -force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 -force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 -force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 -force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 -force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 -force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 -force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 -force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 -force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 -force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 -force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 -force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 -force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 -force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 -force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 -force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 - -# Energy components: - A_diel = -0.6269840396748644 - Eewald = 38751.3403470910270698 - EH = 39729.4054605848286883 - Eloc = -79549.8314249258983182 - Enl = -270.1434151435408921 - EvdW = -0.3326799817897925 - Exc = -796.6546182001472971 - Exc_core = 594.6256431408623939 - KE = 421.3105981131880071 - MuShift = -0.0084308612387170 -------------------------------------- - Etot = -1120.9155042223871988 - TS = 0.0017688078817831 -------------------------------------- - F = -1120.9172730302689160 - muN = -61.8661197950019215 -------------------------------------- - G = -1059.0511532352670656 - -IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 - -#--- Lowdin population analysis --- -# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 -# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 -# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 -# oxidation-state N -0.911 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 -Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] -ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] - SubspaceRotationAdjust: set factor to 0.0534 -ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] - SubspaceRotationAdjust: set factor to 0.0541 -ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] - SubspaceRotationAdjust: set factor to 0.0619 -ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] - SubspaceRotationAdjust: set factor to 0.0521 -ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] - SubspaceRotationAdjust: set factor to 0.0355 -ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] - SubspaceRotationAdjust: set factor to 0.0282 -ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] - SubspaceRotationAdjust: set factor to 0.0298 -ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] - SubspaceRotationAdjust: set factor to 0.0413 -ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] - SubspaceRotationAdjust: set factor to 0.0568 -ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.444e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 - -# Ionic positions in cartesian coordinates: -ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 -ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 -ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 -ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 -ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 -ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 -ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 -ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 -ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 - -# Forces in Cartesian coordinates: -force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 -force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 -force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 -force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 -force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 -force C 0.000037606778520 0.001951246054116 0.000734625190565 1 -force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 -force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 -force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 -force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 -force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 -force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 -force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 -force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 -force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 -force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 -force C -0.000025755674739 0.000293212753048 0.001319421509704 1 -force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 -force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 -force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 -force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 -force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 -force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 -force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 -force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 -force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 -force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 -force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 -force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 -force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 -force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 -force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 -force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 -force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 -force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 -force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 -force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 -force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 -force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 -force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 -force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 - -# Energy components: - A_diel = -0.6444303774905467 - Eewald = 38755.4371147923957324 - EH = 39732.0201970120979240 - Eloc = -79556.5448439156316454 - Enl = -270.1453124230117737 - EvdW = -0.3327787764461141 - Exc = -796.6640565818037203 - Exc_core = 594.6258085250892691 - KE = 421.3401734371097405 - MuShift = -0.0082060486770553 -------------------------------------- - Etot = -1120.9163343563689068 - TS = 0.0017149449460560 -------------------------------------- - F = -1120.9180493013150226 - muN = -61.8630234104410945 -------------------------------------- - G = -1059.0550258908738215 - -IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 - -#--- Lowdin population analysis --- -# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 -# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 -# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 -# oxidation-state N -0.895 -# magnetic-moments N -0.015 - - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 -Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] -ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] - SubspaceRotationAdjust: set factor to 0.0626 -ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] - SubspaceRotationAdjust: set factor to 0.04 -ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] - SubspaceRotationAdjust: set factor to 0.0432 -ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] - SubspaceRotationAdjust: set factor to 0.0538 -ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] - SubspaceRotationAdjust: set factor to 0.0279 -ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] - SubspaceRotationAdjust: set factor to 0.0505 -ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] - SubspaceRotationAdjust: set factor to 0.0463 -ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] - SubspaceRotationAdjust: set factor to 0.0375 -ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0557 -ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0605 -ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] - SubspaceRotationAdjust: set factor to 0.0923 -ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.217e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 - -# Ionic positions in cartesian coordinates: -ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 -ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 -ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 -ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 -ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 -ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 -ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 -ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 -ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 - -# Forces in Cartesian coordinates: -force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 -force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 -force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 -force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 -force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 -force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 -force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 -force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 -force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 -force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 -force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 -force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 -force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 -force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 -force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 -force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 -force C -0.000032506140577 0.000302694304285 0.001031080266242 1 -force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 -force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 -force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 -force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 -force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 -force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 -force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 -force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 -force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 -force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 -force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 -force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 -force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 -force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 -force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 -force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 -force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 -force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 -force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 -force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 -force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 -force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 -force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 -force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 - -# Energy components: - A_diel = -0.6652799721293755 - Eewald = 38763.4775161221987219 - EH = 39738.4559500552277314 - Eloc = -79571.0164374760206556 - Enl = -270.1480003888457873 - EvdW = -0.3329362004130016 - Exc = -796.6726736638231614 - Exc_core = 594.6257586468889258 - KE = 421.3673752214735373 - MuShift = -0.0079799506877409 -------------------------------------- - Etot = -1120.9167076061280568 - TS = 0.0016405844501551 -------------------------------------- - F = -1120.9183481905781719 - muN = -61.8599093214499334 -------------------------------------- - G = -1059.0584388691281674 - -IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 - -#--- Lowdin population analysis --- -# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 -# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 -# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 -# oxidation-state N -0.884 -# magnetic-moments N -0.012 - - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 -Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] -ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] - SubspaceRotationAdjust: set factor to 0.12 -ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] - SubspaceRotationAdjust: set factor to 0.0735 -ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] - SubspaceRotationAdjust: set factor to 0.0782 -ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] - SubspaceRotationAdjust: set factor to 0.0811 -ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] - SubspaceRotationAdjust: set factor to 0.066 -ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] - SubspaceRotationAdjust: set factor to 0.0592 -ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] - SubspaceRotationAdjust: set factor to 0.0487 -ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] - SubspaceRotationAdjust: set factor to 0.0387 -ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] - SubspaceRotationAdjust: set factor to 0.0312 -ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] - SubspaceRotationAdjust: set factor to 0.037 -ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] - SubspaceRotationAdjust: set factor to 0.0379 -ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] - SubspaceRotationAdjust: set factor to 0.0459 -ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] - SubspaceRotationAdjust: set factor to 0.0491 -ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] - SubspaceRotationAdjust: set factor to 0.058 -ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] - SubspaceRotationAdjust: set factor to 0.062 -ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] - SubspaceRotationAdjust: set factor to 0.0719 -ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] - SubspaceRotationAdjust: set factor to 0.0573 -ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] - SubspaceRotationAdjust: set factor to 0.0511 -ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.305e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 - -# Ionic positions in cartesian coordinates: -ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 -ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 -ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 -ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 -ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 -ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 -ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 -ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 -ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 - -# Forces in Cartesian coordinates: -force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 -force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 -force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 -force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 -force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 -force C 0.000072159316459 0.001252335986685 0.001609436916569 1 -force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 -force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 -force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 -force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 -force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 -force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 -force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 -force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 -force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 -force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 -force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 -force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 -force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 -force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 -force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 -force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 -force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 -force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 -force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 -force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 -force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 -force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 -force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 -force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 -force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 -force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 -force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 -force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 -force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 -force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 -force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 -force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 -force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 -force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 -force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 - -# Energy components: - A_diel = -0.6897056104240998 - Eewald = 38769.6900734416776686 - EH = 39743.4606667840489536 - Eloc = -79582.2133746949984925 - Enl = -270.1478890031953597 - EvdW = -0.3330681347070247 - Exc = -796.6734763226399991 - Exc_core = 594.6258300946381041 - KE = 421.3727504138347513 - MuShift = -0.0077678922655923 -------------------------------------- - Etot = -1120.9159609240275586 - TS = 0.0015630114396621 -------------------------------------- - F = -1120.9175239354672158 - muN = -61.8569886019870978 -------------------------------------- - G = -1059.0605353334801748 - -IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 - -#--- Lowdin population analysis --- -# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 -# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 -# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 -# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 -# oxidation-state N -0.869 -# magnetic-moments N -0.010 - - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 -Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] -ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] - SubspaceRotationAdjust: set factor to 0.0249 -ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] - SubspaceRotationAdjust: set factor to 0.0485 -ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] - SubspaceRotationAdjust: set factor to 0.0313 -ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] - SubspaceRotationAdjust: set factor to 0.0337 -ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] - SubspaceRotationAdjust: set factor to 0.0476 -ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] - SubspaceRotationAdjust: set factor to 0.0934 -ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] - SubspaceRotationAdjust: set factor to 0.0655 -ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] - SubspaceRotationAdjust: set factor to 0.0693 -ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.0659 -ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] - SubspaceRotationAdjust: set factor to 0.0896 -ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.256e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 - -# Ionic positions in cartesian coordinates: -ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 -ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 -ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 -ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 -ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 -ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 -ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 -ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 -ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 - -# Forces in Cartesian coordinates: -force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 -force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 -force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 -force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 -force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 -force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 -force C 0.000014794201877 0.000006712553073 0.000815489906254 1 -force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 -force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 -force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 -force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 -force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 -force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 -force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 -force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 -force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 -force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 -force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 -force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 -force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 -force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 -force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 -force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 -force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 -force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 -force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 -force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 -force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 -force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 -force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 -force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 -force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 -force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 -force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 -force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 -force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 -force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 -force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 -force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 -force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 -force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 - -# Energy components: - A_diel = -0.7118523933825396 - Eewald = 38779.6693761472270126 - EH = 39752.6947013274257188 - Eloc = -79601.4249698905332480 - Enl = -270.1534625975173185 - EvdW = -0.3332234850449560 - Exc = -796.6865276257407231 - Exc_core = 594.6258066030057989 - KE = 421.4123961704768817 - MuShift = -0.0076089625025492 -------------------------------------- - Etot = -1120.9153647065857058 - TS = 0.0014892958831286 -------------------------------------- - F = -1120.9168540024688809 - muN = -61.8547996332706518 -------------------------------------- - G = -1059.0620543691982220 - -IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 - -#--- Lowdin population analysis --- -# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 -# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 -# oxidation-state N -0.863 -# magnetic-moments N -0.008 - - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 -Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] -ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] - SubspaceRotationAdjust: set factor to 0.0262 -ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] - SubspaceRotationAdjust: set factor to 0.0316 -ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] - SubspaceRotationAdjust: set factor to 0.0336 -ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] - SubspaceRotationAdjust: set factor to 0.053 -ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] - SubspaceRotationAdjust: set factor to 0.038 -ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] - SubspaceRotationAdjust: set factor to 0.0384 -ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] - SubspaceRotationAdjust: set factor to 0.0292 -ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] - SubspaceRotationAdjust: set factor to 0.0359 -ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] - SubspaceRotationAdjust: set factor to 0.0509 -ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] - SubspaceRotationAdjust: set factor to 0.0555 -ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] - SubspaceRotationAdjust: set factor to 0.0892 -ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] - SubspaceRotationAdjust: set factor to 0.0821 -ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] - SubspaceRotationAdjust: set factor to 0.0675 -ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] - SubspaceRotationAdjust: set factor to 0.0673 -ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] - SubspaceRotationAdjust: set factor to 0.091 -ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] - SubspaceRotationAdjust: set factor to 0.0829 -ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] - SubspaceRotationAdjust: set factor to 0.0608 -ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] - SubspaceRotationAdjust: set factor to 0.0916 -ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] - SubspaceRotationAdjust: set factor to 0.0758 -ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] - SubspaceRotationAdjust: set factor to 0.093 -ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] - SubspaceRotationAdjust: set factor to 0.114 -ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] - SubspaceRotationAdjust: set factor to 0.092 -ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] - SubspaceRotationAdjust: set factor to 0.0956 -ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] - SubspaceRotationAdjust: set factor to 0.111 -ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] - SubspaceRotationAdjust: set factor to 0.105 -ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] - SubspaceRotationAdjust: set factor to 0.0948 -ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] - SubspaceRotationAdjust: set factor to 0.119 -ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] - SubspaceRotationAdjust: set factor to 0.0926 -ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] - SubspaceRotationAdjust: set factor to 0.163 -ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] - SubspaceRotationAdjust: set factor to 0.159 -ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] - SubspaceRotationAdjust: set factor to 0.145 -ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] - SubspaceRotationAdjust: set factor to 0.334 -ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] - SubspaceRotationAdjust: set factor to 0.308 -ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] - SubspaceRotationAdjust: set factor to 0.346 -ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] - SubspaceRotationAdjust: set factor to 0.351 -ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] - SubspaceRotationAdjust: set factor to 0.463 -ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] - SubspaceRotationAdjust: set factor to 0.284 -ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] - SubspaceRotationAdjust: set factor to 0.297 -ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] - SubspaceRotationAdjust: set factor to 0.253 -ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] - SubspaceRotationAdjust: set factor to 0.219 -ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] - SubspaceRotationAdjust: set factor to 0.204 -ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.068e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 - -# Ionic positions in cartesian coordinates: -ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 -ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 -ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 -ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 -ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 -ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 -ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 -ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 -ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 - -# Forces in Cartesian coordinates: -force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 -force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 -force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 -force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 -force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 -force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 -force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 -force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 -force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 -force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 -force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 -force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 -force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 -force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 -force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 -force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 -force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 -force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 -force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 -force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 -force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 -force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 -force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 -force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 -force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 -force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 -force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 -force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 -force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 -force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 -force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 -force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 -force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 -force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 -force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 -force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 -force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 -force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 -force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 -force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 -force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 - -# Energy components: - A_diel = -0.7320579393514058 - Eewald = 38794.1410491641290719 - EH = 39766.0375185524899280 - Eloc = -79629.2447557189589133 - Enl = -270.1594677016043988 - EvdW = -0.3334782106493844 - Exc = -796.7011054863980917 - Exc_core = 594.6257437730023412 - KE = 421.4606504893110923 - MuShift = -0.0074274603517292 -------------------------------------- - Etot = -1120.9133305383718380 - TS = 0.0014895137979732 -------------------------------------- - F = -1120.9148200521697163 - muN = -61.8522997709257680 -------------------------------------- - G = -1059.0625202812439056 - -IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 - -#--- Lowdin population analysis --- -# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 -# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 -# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.851 -# magnetic-moments N -0.004 - - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 -Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] -ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] - SubspaceRotationAdjust: set factor to 0.0882 -ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] - SubspaceRotationAdjust: set factor to 0.0986 -ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] - SubspaceRotationAdjust: set factor to 0.0935 -ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] - SubspaceRotationAdjust: set factor to 0.0697 -ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] - SubspaceRotationAdjust: set factor to 0.0679 -ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] - SubspaceRotationAdjust: set factor to 0.0808 -ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] - SubspaceRotationAdjust: set factor to 0.0691 -ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] - SubspaceRotationAdjust: set factor to 0.0807 -ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] - SubspaceRotationAdjust: set factor to 0.0732 -ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] - SubspaceRotationAdjust: set factor to 0.087 -ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] - SubspaceRotationAdjust: set factor to 0.0894 -ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] - SubspaceRotationAdjust: set factor to 0.106 -ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] - SubspaceRotationAdjust: set factor to 0.089 -ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] - SubspaceRotationAdjust: set factor to 0.11 -ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.058e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 - -# Ionic positions in cartesian coordinates: -ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 -ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 -ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 -ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 -ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 -ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 -ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 -ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 -ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 - -# Forces in Cartesian coordinates: -force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 -force C -0.000130693165026 0.000127341190726 0.000126405933288 1 -force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 -force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 -force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 -force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 -force C 0.000072840408546 0.000033277444893 0.000242279343374 1 -force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 -force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 -force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 -force C -0.000491147216625 0.000222379552207 0.000234470930230 1 -force C 0.000002243732279 0.000005204114622 0.000080387235671 1 -force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 -force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 -force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 -force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 -force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 -force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 -force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 -force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 -force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 -force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 -force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 -force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 -force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 -force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 -force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 -force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 -force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 -force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 -force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 -force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 -force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 -force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 -force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 -force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 -force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 -force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 -force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 -force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 -force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 - -# Energy components: - A_diel = -0.7286928900790074 - Eewald = 38795.9260681061714422 - EH = 39768.0231878057093127 - Eloc = -79633.0231477865454508 - Enl = -270.1594417408389290 - EvdW = -0.3334999611453632 - Exc = -796.7039564091730881 - Exc_core = 594.6257512163722367 - KE = 421.4674306582320469 - MuShift = -0.0074550707430036 -------------------------------------- - Etot = -1120.9137560720330384 - TS = 0.0014752725980177 -------------------------------------- - F = -1120.9152313446311382 - muN = -61.8526800538985171 -------------------------------------- - G = -1059.0625512907326993 - -IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.849 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 -Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] -ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] - SubspaceRotationAdjust: set factor to 0.0777 -ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] - SubspaceRotationAdjust: set factor to 0.0535 -ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] - SubspaceRotationAdjust: set factor to 0.0603 -ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] - SubspaceRotationAdjust: set factor to 0.0575 -ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] - SubspaceRotationAdjust: set factor to 0.0627 -ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] - SubspaceRotationAdjust: set factor to 0.0812 -ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.171e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 - -# Ionic positions in cartesian coordinates: -ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 -ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 -ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 -ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 -ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 -ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 -ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 -ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 -ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 - -# Forces in Cartesian coordinates: -force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 -force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 -force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 -force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 -force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 -force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 -force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 -force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 -force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 -force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 -force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 -force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 -force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 -force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 -force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 -force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 -force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 -force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 -force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 -force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 -force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 -force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 -force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 -force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 -force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 -force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 -force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 -force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 -force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 -force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 -force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 -force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 -force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 -force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 -force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 -force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 -force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 -force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 -force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 -force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 -force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 - -# Energy components: - A_diel = -0.7273669922087918 - Eewald = 38796.5298414231001516 - EH = 39768.5403526348891319 - Eloc = -79634.1450405560608488 - Enl = -270.1596273416523672 - EvdW = -0.3335161594042274 - Exc = -796.7037877430670960 - Exc_core = 594.6257629160249962 - KE = 421.4670822609709830 - MuShift = -0.0074532100896885 -------------------------------------- - Etot = -1120.9137527674886314 - TS = 0.0014711591013757 -------------------------------------- - F = -1120.9152239265899880 - muN = -61.8526544267798428 -------------------------------------- - G = -1059.0625694998102517 - -IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 -# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 -Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] -ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] - SubspaceRotationAdjust: set factor to 0.0435 -ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] - SubspaceRotationAdjust: set factor to 0.0802 -ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] - SubspaceRotationAdjust: set factor to 0.069 -ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] - SubspaceRotationAdjust: set factor to 0.048 -ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] - SubspaceRotationAdjust: set factor to 0.0907 -ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] - SubspaceRotationAdjust: set factor to 0.0776 -ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 -ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.125e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 - -# Ionic positions in cartesian coordinates: -ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 -ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 -ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 -ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 -ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 -ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 -ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 -ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 -ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 - -# Forces in Cartesian coordinates: -force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 -force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 -force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 -force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 -force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 -force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 -force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 -force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 -force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 -force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 -force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 -force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 -force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 -force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 -force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 -force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 -force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 -force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 -force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 -force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 -force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 -force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 -force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 -force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 -force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 -force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 -force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 -force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 -force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 -force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 -force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 -force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 -force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 -force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 -force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 -force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 -force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 -force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 -force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 -force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 -force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 - -# Energy components: - A_diel = -0.7278852361940140 - Eewald = 38799.9547770912613487 - EH = 39771.9116527662408771 - Eloc = -79640.9448731117008720 - Enl = -270.1609106229860231 - EvdW = -0.3335812705641850 - Exc = -796.7066589994444712 - Exc_core = 594.6257932052495789 - KE = 421.4754009793348359 - MuShift = -0.0074509218982978 -------------------------------------- - Etot = -1120.9137361206994683 - TS = 0.0014677993096100 -------------------------------------- - F = -1120.9152039200091622 - muN = -61.8526229111009940 -------------------------------------- - G = -1059.0625810089081824 - -IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 -# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 -Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] -ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] - SubspaceRotationAdjust: set factor to 0.0367 -ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] - SubspaceRotationAdjust: set factor to 0.0694 -ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] - SubspaceRotationAdjust: set factor to 0.0678 -ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] - SubspaceRotationAdjust: set factor to 0.0769 -ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] - SubspaceRotationAdjust: set factor to 0.0722 -ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.750e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 - -# Ionic positions in cartesian coordinates: -ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 -ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 -ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 -ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 -ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 -ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 -ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 -ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 -ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 - -# Forces in Cartesian coordinates: -force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 -force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 -force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 -force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 -force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 -force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 -force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 -force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 -force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 -force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 -force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 -force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 -force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 -force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 -force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 -force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 -force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 -force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 -force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 -force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 -force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 -force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 -force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 -force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 -force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 -force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 -force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 -force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 -force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 -force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 -force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 -force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 -force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 -force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 -force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 -force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 -force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 -force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 -force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 -force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 -force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 - -# Energy components: - A_diel = -0.7278150050546144 - Eewald = 38802.1446665253170067 - EH = 39774.2292264261268429 - Eloc = -79645.4548552065243712 - Enl = -270.1617597387623277 - EvdW = -0.3336183495272870 - Exc = -796.7087024018451302 - Exc_core = 594.6258041871979003 - KE = 421.4806014929992557 - MuShift = -0.0074630668416212 -------------------------------------- - Etot = -1120.9139151369222418 - TS = 0.0014645869285871 -------------------------------------- - F = -1120.9153797238507195 - muN = -61.8527901856283577 -------------------------------------- - G = -1059.0625895382222552 - -IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 -# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 -Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] -ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] - SubspaceRotationAdjust: set factor to 0.0486 -ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] - SubspaceRotationAdjust: set factor to 0.0552 -ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] - SubspaceRotationAdjust: set factor to 0.0599 -ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.921e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 - -# Ionic positions in cartesian coordinates: -ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 -ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 -ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 -ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 -ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 -ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 -ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 -ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 -ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 - -# Forces in Cartesian coordinates: -force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 -force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 -force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 -force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 -force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 -force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 -force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 -force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 -force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 -force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 -force C -0.000086146806251 0.000083844841309 0.000042051860206 1 -force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 -force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 -force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 -force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 -force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 -force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 -force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 -force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 -force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 -force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 -force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 -force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 -force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 -force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 -force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 -force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 -force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 -force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 -force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 -force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 -force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 -force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 -force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 -force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 -force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 -force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 -force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 -force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 -force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 -force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 - -# Energy components: - A_diel = -0.7269950599345385 - Eewald = 38803.1912795634780196 - EH = 39775.3166089357473538 - Eloc = -79647.5920994735934073 - Enl = -270.1618154209642739 - EvdW = -0.3336358293145684 - Exc = -796.7101488293942566 - Exc_core = 594.6258099922279143 - KE = 421.4844651353773770 - MuShift = -0.0074686521623701 -------------------------------------- - Etot = -1120.9139996385417817 - TS = 0.0014609776617570 -------------------------------------- - F = -1120.9154606162035179 - muN = -61.8528671132733550 -------------------------------------- - G = -1059.0625935029302127 - -IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 -# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) - mu : -0.190000 - LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - HOMO-LUMO gap: +0.001225 - Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'kPts' ... done -End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) -Done! - -PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total -PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total -PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total -PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total -PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total -PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total -PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total -PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total -PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total -PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total -PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total -PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total -PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total -PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total -PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total -PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total -PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total -PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total -PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total -PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total -PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total -PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total -PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total - -MEMUSAGE: ColumnBundle 5.784960 GB -MEMUSAGE: complexScalarFieldTilde 0.014954 GB -MEMUSAGE: IndexArrays 0.030359 GB -MEMUSAGE: matrix 0.171459 GB -MEMUSAGE: misc 0.008798 GB -MEMUSAGE: RealKernel 0.003762 GB -MEMUSAGE: ScalarField 0.381317 GB -MEMUSAGE: ScalarFieldTilde 0.270287 GB -MEMUSAGE: Total 6.116683 GB diff --git a/tests/jdftx/io/example_files/ex_out_slice_latmin b/tests/jdftx/io/example_files/ex_out_slice_latmin deleted file mode 100644 index d6e20dfd28..0000000000 --- a/tests/jdftx/io/example_files/ex_out_slice_latmin +++ /dev/null @@ -1,1181 +0,0 @@ -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin deleted file mode 100644 index 4318677d4b..0000000000 --- a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin +++ /dev/null @@ -1,135 +0,0 @@ - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 10.0 0 0 ] -[ 0.000 0 0 ] -[ 2.0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 diff --git a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 b/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 deleted file mode 100644 index d04af77af2..0000000000 --- a/tests/jdftx/io/example_files/ex_text_slice_forJAtoms_latmin2 +++ /dev/null @@ -1,135 +0,0 @@ - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +1.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 10.0 0 0 ] -[ 0.000 0 0 ] -[ 2.0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 9 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.100 diff --git a/tests/jdftx/io/example_files/example_ionmin.out b/tests/jdftx/io/example_files/example_ionmin.out deleted file mode 100644 index 26c5a7e5fb..0000000000 --- a/tests/jdftx/io/example_files/example_ionmin.out +++ /dev/null @@ -1,6732 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash e155c65d) *************** - -Start date and time: Wed Jun 5 01:17:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001652 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Slab 001 -coulomb-truncation-embed 8.21814 4.57743 20.4455 -davidson-band-ratio 1.1 -dump End State Forces ElecDensity BandEigs BandProjections EigStats Fillings Ecomponents Kpoints -dump -dump -dump -dump-name $VAR -elec-cutoff 25 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 195 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 4 4 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 12.348814000000001 6.161090000000000 0.000000000000000 \ - 0.000000000000000 10.702064999999999 0.000000000000000 \ - 0.539642000000000 0.539642000000000 70.750715000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -target-mu -0.19 no - -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 70.7507 ] -unit cell volume = 9350.26 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00388087 -0.00224385 0.0888074 ] -Minimum fftbox size, Smin = [ 56 56 320 ] -Chosen fftbox size, S = [ 56 56 320 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/N.uspp': - Title: N. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -9.763716. 5 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.681964 - |210> occupation: 3 eigenvalue: -0.260726 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 491 points: - l: 0 eig: -0.681964 rCut: 1.15 - l: 0 eig: 0.000000 rCut: 1.15 - l: 1 eig: -0.260729 rCut: 1.2 - l: 1 eig: 0.500000 rCut: 1.2 - Partial core density with radius 0.8 - Transforming core density to a uniform radial grid of dG=0.02 with 1597 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1597 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1597 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.20 bohrs. - -Initialized 3 species with 41 total atoms. - -Folded 1 k-points by 4x4x1 to 16 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 325.000000 nBands: 195 nStates: 32 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 55826.812 , ideal nbasis = 55824.864 - ----------- Setting up coulomb interaction ---------- -Fluid mode embedding: using embedded box, but periodic Coulomb kernel. -(Fluid response is responsible for (approximate) separation between periodic images.) -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 12.3488 6.16109 0 ] -[ 0 10.7021 0 ] -[ 0.539642 0.539642 141.501 ] -unit cell volume = 18700.5 -G = -[ 0.508809 -0.292917 0 ] -[ 0 0.5871 0 ] -[ -0.00194044 -0.00112192 0.0444037 ] -Chosen fftbox size, S = [ 56 56 640 ] -Integer grid location selected as the embedding center: - Grid: [ 25 24 90 ] - Lattice: [ 0.452104 0.427715 0.282269 ] - Cartesian: [ 8.21814 4.57743 20.4455 ] -Constructing Wigner-Seitz cell: 12 faces (8 quadrilaterals, 4 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.593199 bohrs. - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - N: sqrtQ[a0]: 2.712 Rcov[a0]: 1.342 CN: [ 0.00 0.99 2.01 2.99 ] - -Initializing DFT-D2 calculator for fluid / solvation: - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - N: C6: 21.33 Eh-a0^6 R0: 2.640 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 5.703087 bohr. -Real space sum over 1125 unit cells with max indices [ 7 7 2 ] -Reciprocal space sum over 9559 terms with max indices [ 5 5 39 ] - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -C pseudo-atom occupations: s ( 2 ) p ( 2 ) -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -N pseudo-atom occupations: s ( 2 ) p ( 3 ) - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00092 Tot: -0.00002 ] -LCAOMinimize: Iter: 0 G: -1030.0136869927484895 |grad|_K: 9.111e-03 alpha: 1.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 1 G: -1051.1835761760626156 |grad|_K: 5.741e-03 alpha: 1.647e-02 linmin: 6.084e-02 cgtest: 3.007e-02 t[s]: 30.65 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00230 Tot: -0.00029 ] -LCAOMinimize: Iter: 2 G: -1051.1835761760623882 |grad|_K: 5.741e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00240 Tot: -0.00014 ] -LCAOMinimize: Iter: 3 G: -1051.5050612838151665 |grad|_K: 3.444e-03 alpha: 3.484e-03 linmin: -1.624e-01 cgtest: 7.940e-01 t[s]: 34.09 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.045188e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 4 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 2.923e-02 linmin: 1.766e-02 cgtest: -8.678e-02 t[s]: 36.51 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00220 Tot: +0.00040 ] -LCAOMinimize: Iter: 5 G: -1051.5625942767267134 |grad|_K: 1.606e-02 alpha: 0.000e+00 -LCAOMinimize: Step increased G by 5.777931e-01, reducing alpha to 7.814873e-04. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: +0.00040 ] -LCAOMinimize: Iter: 6 G: -1052.2101088507374698 |grad|_K: 1.100e-02 alpha: 7.815e-04 linmin: -1.502e-01 cgtest: 1.005e+00 t[s]: 41.38 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.344462e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00226 Tot: +0.00023 ] -LCAOMinimize: Iter: 7 G: -1052.8183926531824000 |grad|_K: 3.165e-03 alpha: 2.591e-03 linmin: -2.172e-01 cgtest: 4.936e-01 t[s]: 43.82 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.774348e-03. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.332304e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.996913e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00231 Tot: -0.00059 ] -LCAOMinimize: Iter: 8 G: -1054.7584848979945491 |grad|_K: 8.442e-03 alpha: 1.691e-01 linmin: 1.607e-02 cgtest: -2.255e-01 t[s]: 46.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00225 Tot: -0.00030 ] -LCAOMinimize: Iter: 9 G: -1055.0637268259988559 |grad|_K: 5.236e-03 alpha: 2.801e-03 linmin: -1.592e-02 cgtest: 9.669e-01 t[s]: 48.61 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.404456e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00243 Tot: +0.00056 ] -LCAOMinimize: Iter: 10 G: -1055.5200889504160386 |grad|_K: 6.185e-03 alpha: 8.862e-03 linmin: 1.137e-02 cgtest: -7.707e-02 t[s]: 51.00 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.658593e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00234 Tot: -0.00006 ] -LCAOMinimize: Iter: 11 G: -1056.7453347241726078 |grad|_K: 7.835e-03 alpha: -3.862e-02 linmin: -3.970e-02 cgtest: 9.538e-01 t[s]: 52.86 -LCAOMinimize: Step increased G by 6.062266e+01, reducing alpha to 1.093620e-02. -LCAOMinimize: Step increased G by 2.825207e-01, reducing alpha to 1.093620e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00236 Tot: -0.00012 ] -LCAOMinimize: Iter: 12 G: -1057.0208928498025216 |grad|_K: 6.247e-03 alpha: 1.094e-03 linmin: -1.625e-01 cgtest: 9.874e-01 t[s]: 57.77 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.280859e-03. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00249 Tot: -0.00014 ] -LCAOMinimize: Iter: 13 G: -1057.3844322587156057 |grad|_K: 3.527e-03 alpha: 5.271e-03 linmin: 4.804e-02 cgtest: -2.629e-01 t[s]: 60.20 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.581301e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00052 ] -LCAOMinimize: Iter: 14 G: -1057.7863869132870605 |grad|_K: 6.167e-03 alpha: 2.211e-02 linmin: -6.110e-03 cgtest: 7.469e-01 t[s]: 62.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00258 Tot: -0.00013 ] -LCAOMinimize: Iter: 15 G: -1058.0947463864763449 |grad|_K: 1.420e-03 alpha: 3.907e-03 linmin: 1.868e-02 cgtest: -5.870e-01 t[s]: 64.55 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.172118e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: -0.00032 ] -LCAOMinimize: Iter: 16 G: -1058.1771697264157410 |grad|_K: 2.606e-03 alpha: 2.728e-02 linmin: 1.239e-03 cgtest: 8.265e-01 t[s]: 66.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00266 Tot: -0.00053 ] -LCAOMinimize: Iter: 17 G: -1058.2239692670764271 |grad|_K: 1.486e-03 alpha: 5.188e-03 linmin: 1.859e-02 cgtest: -5.395e-01 t[s]: 68.85 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.556303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: -0.00067 ] -LCAOMinimize: Iter: 18 G: -1058.2586270937820245 |grad|_K: 2.115e-03 alpha: 1.690e-02 linmin: -2.863e-05 cgtest: 9.651e-01 t[s]: 71.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00271 Tot: -0.00062 ] -LCAOMinimize: Iter: 19 G: -1058.2952920440711750 |grad|_K: 1.503e-03 alpha: 5.138e-03 linmin: 1.528e-02 cgtest: -2.804e-01 t[s]: 73.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.541303e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00250 Tot: -0.00005 ] -LCAOMinimize: Iter: 20 G: -1058.4315728930389469 |grad|_K: 2.806e-03 alpha: 4.379e-02 linmin: 3.331e-03 cgtest: 7.602e-01 t[s]: 75.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 21 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 7.090e-03 linmin: 4.041e-02 cgtest: -9.328e-01 t[s]: 77.47 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00006 ] -LCAOMinimize: Iter: 22 G: -1058.4319256027911251 |grad|_K: 2.659e-03 alpha: 0.000e+00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00255 Tot: +0.00002 ] -LCAOMinimize: Iter: 23 G: -1058.4764724389544881 |grad|_K: 5.259e-04 alpha: 3.441e-03 linmin: 3.014e-02 cgtest: -1.630e-01 t[s]: 80.86 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.032415e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.097244e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00261 Tot: +0.00002 ] -LCAOMinimize: Iter: 24 G: -1058.4987989863111579 |grad|_K: 3.495e-04 alpha: 4.394e-02 linmin: -5.095e-03 cgtest: 3.661e-01 t[s]: 83.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00262 Tot: +0.00001 ] -LCAOMinimize: Iter: 25 G: -1058.4997024773399517 |grad|_K: 1.512e-04 alpha: 3.757e-03 linmin: -1.417e-02 cgtest: 3.897e-02 t[s]: 85.63 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.127116e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.381347e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00002 ] -LCAOMinimize: Iter: 26 G: -1058.5024418729590252 |grad|_K: 8.741e-05 alpha: 5.815e-02 linmin: -1.530e-02 cgtest: 2.010e-02 t[s]: 88.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00004 ] -LCAOMinimize: Iter: 27 G: -1058.5031634566926186 |grad|_K: 2.742e-04 alpha: 4.368e-02 linmin: 2.153e-03 cgtest: -8.895e-02 t[s]: 90.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00009 ] -LCAOMinimize: Iter: 28 G: -1058.5042718512668216 |grad|_K: 1.644e-04 alpha: 7.406e-03 linmin: 1.800e-03 cgtest: 9.187e-01 t[s]: 92.31 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00010 ] -LCAOMinimize: Iter: 29 G: -1058.5044811876480253 |grad|_K: 7.603e-05 alpha: 4.102e-03 linmin: -1.073e-04 cgtest: -4.202e-04 t[s]: 94.24 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.230740e-02. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.692219e-02. - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -LCAOMinimize: Iter: 30 G: -1058.5050952745821178 |grad|_K: 4.416e-05 alpha: 5.276e-02 linmin: -3.317e-02 cgtest: 2.992e-01 t[s]: 97.08 -LCAOMinimize: None of the convergence criteria satisfied after 30 iterations. ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0137949 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Grand-canonical (fixed-potential) DFT: - R. Sundararaman, W. A. Goddard III and T. A. Arias, J. Chem. Phys. 146, 114104 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 97.80 - - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: -0.094373879 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00012 ] -ElecMinimize: Iter: 0 G: -1058.504944771530745 |grad|_K: 3.849e-05 alpha: 1.000e+00 - FillingsUpdate: mu: -0.125373596 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00286 Tot: +0.00035 ] - SubspaceRotationAdjust: set factor to 0.53 -ElecMinimize: Iter: 1 G: -1058.834042213076145 |grad|_K: 6.844e-05 alpha: 6.386e-01 linmin: 2.100e-04 t[s]: 102.56 - FillingsUpdate: mu: -0.103836623 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00277 Tot: +0.00054 ] - SubspaceRotationAdjust: set factor to 0.255 -ElecMinimize: Iter: 2 G: -1058.834930873450503 |grad|_K: 5.703e-05 alpha: 9.859e-03 linmin: 3.651e-02 t[s]: 104.62 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.957704e-02. - FillingsUpdate: mu: -0.076572152 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00275 Tot: +0.00059 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 3 G: -1058.846426540816992 |grad|_K: 4.106e-05 alpha: 3.424e-02 linmin: 2.068e-04 t[s]: 107.24 - FillingsUpdate: mu: -0.076467690 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00284 Tot: +0.00056 ] - SubspaceRotationAdjust: set factor to 0.109 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.109225 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 4 G: -1058.858141535923096 |grad|_K: 1.607e-05 alpha: 1.925e-02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.775676e-02. -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.732703e-01. - FillingsUpdate: mu: -0.090573115 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00070 ] - SubspaceRotationAdjust: set factor to 0.0676 -ElecMinimize: Iter: 5 G: -1058.895252477901295 |grad|_K: 1.666e-05 alpha: 4.085e-01 linmin: -1.454e-03 t[s]: 113.67 - FillingsUpdate: mu: -0.090204359 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00273 Tot: +0.00069 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 6 G: -1058.900325477176239 |grad|_K: 6.706e-06 alpha: 3.959e-02 linmin: -2.280e-02 t[s]: 115.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.187718e-01. - FillingsUpdate: mu: -0.085362701 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00274 Tot: +0.00067 ] - SubspaceRotationAdjust: set factor to 0.0795 -ElecMinimize: Iter: 7 G: -1058.903016553206953 |grad|_K: 1.252e-05 alpha: 1.326e-01 linmin: 1.097e-03 t[s]: 118.31 - FillingsUpdate: mu: -0.077380693 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00074 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 8 G: -1058.909066350292505 |grad|_K: 1.216e-05 alpha: 1.130e-01 linmin: 1.489e-05 t[s]: 120.36 - FillingsUpdate: mu: -0.078522813 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00264 Tot: +0.00081 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 9 G: -1058.911594329985292 |grad|_K: 5.490e-06 alpha: 5.238e-02 linmin: 1.303e-03 t[s]: 122.38 - FillingsUpdate: mu: -0.080102422 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00260 Tot: +0.00087 ] - SubspaceRotationAdjust: set factor to 0.0671 -ElecMinimize: Iter: 10 G: -1058.913009996389746 |grad|_K: 6.954e-06 alpha: 1.355e-01 linmin: -1.211e-03 t[s]: 124.48 - FillingsUpdate: mu: -0.086420174 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00263 Tot: +0.00097 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 11 G: -1058.915992957032358 |grad|_K: 3.739e-06 alpha: 1.682e-01 linmin: 1.806e-05 t[s]: 126.54 - FillingsUpdate: mu: -0.084532077 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00265 Tot: +0.00098 ] - SubspaceRotationAdjust: set factor to 0.0427 -ElecMinimize: Iter: 12 G: -1058.916422106638265 |grad|_K: 2.394e-06 alpha: 8.719e-02 linmin: -1.200e-04 t[s]: 128.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.615600e-01. - FillingsUpdate: mu: -0.088368320 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00268 Tot: +0.00105 ] - SubspaceRotationAdjust: set factor to 0.0291 -ElecMinimize: Iter: 13 G: -1058.917109017649182 |grad|_K: 3.172e-06 alpha: 3.419e-01 linmin: -9.213e-06 t[s]: 131.23 - FillingsUpdate: mu: -0.085028893 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00269 Tot: +0.00112 ] - SubspaceRotationAdjust: set factor to 0.041 -ElecMinimize: Iter: 14 G: -1058.917644293140938 |grad|_K: 1.945e-06 alpha: 1.566e-01 linmin: 2.406e-04 t[s]: 133.26 - FillingsUpdate: mu: -0.086865462 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00270 Tot: +0.00119 ] - SubspaceRotationAdjust: set factor to 0.036 -ElecMinimize: Iter: 15 G: -1058.918034711385872 |grad|_K: 2.382e-06 alpha: 2.961e-01 linmin: -4.353e-04 t[s]: 135.34 - FillingsUpdate: mu: -0.087421796 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00276 Tot: +0.00130 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 16 G: -1058.918566427393898 |grad|_K: 1.666e-06 alpha: 2.612e-01 linmin: 1.721e-05 t[s]: 137.36 - FillingsUpdate: mu: -0.085572455 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00281 Tot: +0.00137 ] - SubspaceRotationAdjust: set factor to 0.0456 -ElecMinimize: Iter: 17 G: -1058.918835267699478 |grad|_K: 1.917e-06 alpha: 2.779e-01 linmin: 1.942e-05 t[s]: 139.43 - FillingsUpdate: mu: -0.086982861 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00287 Tot: +0.00149 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 18 G: -1058.919146240264126 |grad|_K: 1.371e-06 alpha: 2.435e-01 linmin: -5.710e-05 t[s]: 141.47 - FillingsUpdate: mu: -0.087254851 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00295 Tot: +0.00164 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.919452619417825 |grad|_K: 2.049e-06 alpha: 4.568e-01 linmin: -2.864e-04 t[s]: 143.55 - FillingsUpdate: mu: -0.085891182 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00309 Tot: +0.00183 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 20 G: -1058.919773764641377 |grad|_K: 1.467e-06 alpha: 2.090e-01 linmin: -5.673e-05 t[s]: 145.58 - FillingsUpdate: mu: -0.084772449 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00331 Tot: +0.00211 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 21 G: -1058.920139994908595 |grad|_K: 1.591e-06 alpha: 4.866e-01 linmin: 1.082e-04 t[s]: 147.64 - FillingsUpdate: mu: -0.087151811 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00344 Tot: +0.00229 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 22 G: -1058.920340617297825 |grad|_K: 1.234e-06 alpha: 2.394e-01 linmin: 1.221e-04 t[s]: 149.67 - FillingsUpdate: mu: -0.087283037 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00370 Tot: +0.00260 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 23 G: -1058.920606749597937 |grad|_K: 1.159e-06 alpha: 5.091e-01 linmin: -3.311e-05 t[s]: 151.73 - FillingsUpdate: mu: -0.085432960 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00389 Tot: +0.00281 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 24 G: -1058.920755539539641 |grad|_K: 1.072e-06 alpha: 3.140e-01 linmin: -9.709e-06 t[s]: 153.75 - FillingsUpdate: mu: -0.087028257 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00415 Tot: +0.00310 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 25 G: -1058.920916231488718 |grad|_K: 7.237e-07 alpha: 4.001e-01 linmin: -3.182e-05 t[s]: 155.81 - FillingsUpdate: mu: -0.088083732 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00432 Tot: +0.00328 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 26 G: -1058.920988059698402 |grad|_K: 6.490e-07 alpha: 3.915e-01 linmin: -2.353e-05 t[s]: 157.84 - FillingsUpdate: mu: -0.087104501 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00449 Tot: +0.00345 ] - SubspaceRotationAdjust: set factor to 0.0311 -ElecMinimize: Iter: 27 G: -1058.921032299705075 |grad|_K: 4.744e-07 alpha: 3.001e-01 linmin: 7.860e-06 t[s]: 159.92 - FillingsUpdate: mu: -0.087026970 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00472 Tot: +0.00368 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 28 G: -1058.921069971624547 |grad|_K: 3.914e-07 alpha: 4.800e-01 linmin: 1.488e-06 t[s]: 161.97 - FillingsUpdate: mu: -0.087785719 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00490 Tot: +0.00387 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 29 G: -1058.921091315100057 |grad|_K: 3.280e-07 alpha: 3.994e-01 linmin: -3.309e-06 t[s]: 164.03 - FillingsUpdate: mu: -0.087135656 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00509 Tot: +0.00406 ] - SubspaceRotationAdjust: set factor to 0.0315 -ElecMinimize: Iter: 30 G: -1058.921104216627555 |grad|_K: 2.453e-07 alpha: 3.434e-01 linmin: 1.034e-05 t[s]: 166.06 - FillingsUpdate: mu: -0.087112660 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00535 Tot: +0.00432 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 31 G: -1058.921115662288912 |grad|_K: 2.177e-07 alpha: 5.453e-01 linmin: 9.313e-07 t[s]: 168.13 - FillingsUpdate: mu: -0.087690371 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00563 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 32 G: -1058.921123813510803 |grad|_K: 2.282e-07 alpha: 4.927e-01 linmin: -5.661e-08 t[s]: 170.19 - FillingsUpdate: mu: -0.087231768 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00596 Tot: +0.00492 ] - SubspaceRotationAdjust: set factor to 0.0338 -ElecMinimize: Iter: 33 G: -1058.921130567777482 |grad|_K: 1.737e-07 alpha: 3.711e-01 linmin: 9.511e-06 t[s]: 172.26 - FillingsUpdate: mu: -0.087258697 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00639 Tot: +0.00534 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 34 G: -1058.921136735621303 |grad|_K: 1.631e-07 alpha: 5.861e-01 linmin: -2.237e-07 t[s]: 174.31 - FillingsUpdate: mu: -0.087588247 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00687 Tot: +0.00581 ] - SubspaceRotationAdjust: set factor to 0.0391 -ElecMinimize: Iter: 35 G: -1058.921141673111151 |grad|_K: 1.735e-07 alpha: 5.322e-01 linmin: -5.251e-06 t[s]: 176.38 - FillingsUpdate: mu: -0.087083488 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00741 Tot: +0.00634 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 36 G: -1058.921145870112923 |grad|_K: 1.627e-07 alpha: 3.986e-01 linmin: 1.295e-05 t[s]: 178.41 - FillingsUpdate: mu: -0.087313645 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00812 Tot: +0.00704 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 37 G: -1058.921150182576639 |grad|_K: 1.296e-07 alpha: 4.674e-01 linmin: -1.081e-05 t[s]: 180.46 - FillingsUpdate: mu: -0.087424070 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00884 Tot: +0.00775 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 38 G: -1058.921153505075608 |grad|_K: 1.194e-07 alpha: 5.664e-01 linmin: -7.275e-06 t[s]: 182.53 - FillingsUpdate: mu: -0.087084835 nElectrons: 325.000000 magneticMoment: [ Abs: 0.00951 Tot: +0.00839 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 39 G: -1058.921155743858662 |grad|_K: 1.170e-07 alpha: 4.493e-01 linmin: 1.456e-05 t[s]: 184.65 - FillingsUpdate: mu: -0.087367159 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01020 Tot: +0.00908 ] - SubspaceRotationAdjust: set factor to 0.0284 -ElecMinimize: Iter: 40 G: -1058.921157569463958 |grad|_K: 8.583e-08 alpha: 3.827e-01 linmin: -4.815e-06 t[s]: 186.67 - FillingsUpdate: mu: -0.087353241 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01094 Tot: +0.00979 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 41 G: -1058.921158928452996 |grad|_K: 7.084e-08 alpha: 5.285e-01 linmin: 3.145e-06 t[s]: 188.73 - FillingsUpdate: mu: -0.087194446 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01156 Tot: +0.01039 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 42 G: -1058.921159751069354 |grad|_K: 6.211e-08 alpha: 4.697e-01 linmin: 9.207e-06 t[s]: 190.75 - FillingsUpdate: mu: -0.087339396 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01221 Tot: +0.01102 ] - SubspaceRotationAdjust: set factor to 0.0272 -ElecMinimize: Iter: 43 G: -1058.921160340225924 |grad|_K: 5.278e-08 alpha: 4.379e-01 linmin: -2.408e-06 t[s]: 192.85 - FillingsUpdate: mu: -0.087271991 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01293 Tot: +0.01172 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 44 G: -1058.921160802538907 |grad|_K: 4.078e-08 alpha: 4.755e-01 linmin: 7.201e-06 t[s]: 194.91 - FillingsUpdate: mu: -0.087216101 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01365 Tot: +0.01242 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 45 G: -1058.921161112823256 |grad|_K: 3.588e-08 alpha: 5.348e-01 linmin: -5.281e-06 t[s]: 196.99 - FillingsUpdate: mu: -0.087314636 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01437 Tot: +0.01311 ] - SubspaceRotationAdjust: set factor to 0.0306 -ElecMinimize: Iter: 46 G: -1058.921161321312411 |grad|_K: 3.434e-08 alpha: 4.639e-01 linmin: -3.518e-07 t[s]: 199.06 - FillingsUpdate: mu: -0.087249331 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01536 Tot: +0.01407 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 47 G: -1058.921161524438276 |grad|_K: 2.972e-08 alpha: 4.936e-01 linmin: 7.363e-06 t[s]: 201.13 - FillingsUpdate: mu: -0.087247848 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01668 Tot: +0.01535 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 48 G: -1058.921161718944177 |grad|_K: 2.959e-08 alpha: 6.313e-01 linmin: 1.377e-06 t[s]: 203.20 - FillingsUpdate: mu: -0.087309626 nElectrons: 325.000000 magneticMoment: [ Abs: 0.01831 Tot: +0.01693 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 49 G: -1058.921161901095047 |grad|_K: 3.289e-08 alpha: 5.964e-01 linmin: 1.492e-06 t[s]: 205.31 - FillingsUpdate: mu: -0.087204280 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02034 Tot: +0.01890 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 50 G: -1058.921162081653847 |grad|_K: 3.625e-08 alpha: 4.781e-01 linmin: 5.080e-06 t[s]: 207.33 - FillingsUpdate: mu: -0.087272964 nElectrons: 325.000000 magneticMoment: [ Abs: 0.02421 Tot: +0.02265 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 51 G: -1058.921162372239905 |grad|_K: 4.153e-08 alpha: 6.339e-01 linmin: -1.257e-05 t[s]: 209.40 - FillingsUpdate: mu: -0.087266910 nElectrons: 325.000000 magneticMoment: [ Abs: 0.03189 Tot: +0.03008 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 52 G: -1058.921162880751808 |grad|_K: 5.578e-08 alpha: 8.437e-01 linmin: 3.115e-06 t[s]: 211.44 - FillingsUpdate: mu: -0.087094511 nElectrons: 325.000000 magneticMoment: [ Abs: 0.05226 Tot: +0.04972 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 53 G: -1058.921164104674290 |grad|_K: 1.109e-07 alpha: 1.138e+00 linmin: 8.533e-05 t[s]: 213.53 - FillingsUpdate: mu: -0.087459008 nElectrons: 325.000000 magneticMoment: [ Abs: 0.13928 Tot: +0.13314 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 54 G: -1058.921169143443421 |grad|_K: 2.810e-07 alpha: 1.204e+00 linmin: -1.016e-05 t[s]: 215.59 - FillingsUpdate: mu: -0.087470946 nElectrons: 325.000000 magneticMoment: [ Abs: 0.15378 Tot: +0.14706 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 55 G: -1058.921170952838338 |grad|_K: 3.012e-07 alpha: 3.159e-02 linmin: -1.297e-03 t[s]: 217.65 -ElecMinimize: Wrong curvature in test step, increasing alphaT to 9.475977e-02. - FillingsUpdate: mu: -0.087397244 nElectrons: 325.000000 magneticMoment: [ Abs: 0.17063 Tot: +0.16315 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 56 G: -1058.921175253557749 |grad|_K: 3.113e-07 alpha: -1.517e+01 linmin: -2.455e-03 t[s]: 219.55 - FillingsUpdate: mu: -0.087136401 nElectrons: 325.000000 magneticMoment: [ Abs: 0.20851 Tot: +0.19932 ] - SubspaceRotationAdjust: set factor to 0.0664 -ElecMinimize: Iter: 57 G: -1058.921185293065946 |grad|_K: 3.466e-07 alpha: 6.641e-02 linmin: -3.913e-03 t[s]: 221.63 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.992374e-01. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 58 G: -1058.921219394243280 |grad|_K: 1.184e-06 alpha: 2.274e-01 linmin: 1.484e-03 t[s]: 224.25 -ElecMinimize: Bad step direction: g.d > 0. -ElecMinimize: Undoing step. -ElecMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: -0.085878551 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36283 Tot: +0.34540 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 59 G: -1058.921219394243735 |grad|_K: 9.773e-07 alpha: 0.000e+00 - FillingsUpdate: mu: -0.088031323 nElectrons: 325.000000 magneticMoment: [ Abs: 0.36392 Tot: +0.34632 ] - SubspaceRotationAdjust: set factor to 0.018 -ElecMinimize: Iter: 60 G: -1058.921270065711042 |grad|_K: 3.929e-07 alpha: 1.528e-01 linmin: -2.703e-05 t[s]: 227.80 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.584126e-01. - FillingsUpdate: mu: -0.087602885 nElectrons: 325.000000 magneticMoment: [ Abs: 0.37483 Tot: +0.35663 ] - SubspaceRotationAdjust: set factor to 0.0226 -ElecMinimize: Iter: 61 G: -1058.921319109788783 |grad|_K: 4.616e-07 alpha: 9.104e-01 linmin: 2.290e-06 t[s]: 230.42 - FillingsUpdate: mu: -0.086590283 nElectrons: 325.000000 magneticMoment: [ Abs: 0.39049 Tot: +0.37129 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 62 G: -1058.921367615614827 |grad|_K: 4.284e-07 alpha: 6.520e-01 linmin: 1.641e-05 t[s]: 232.44 - FillingsUpdate: mu: -0.087615618 nElectrons: 325.000000 magneticMoment: [ Abs: 0.41007 Tot: +0.38942 ] - SubspaceRotationAdjust: set factor to 0.0253 -ElecMinimize: Iter: 63 G: -1058.921411292928497 |grad|_K: 5.004e-07 alpha: 6.819e-01 linmin: -7.843e-05 t[s]: 234.54 - FillingsUpdate: mu: -0.087020497 nElectrons: 325.000000 magneticMoment: [ Abs: 0.45177 Tot: +0.42831 ] - SubspaceRotationAdjust: set factor to 0.024 -ElecMinimize: Iter: 64 G: -1058.921484132644991 |grad|_K: 6.084e-07 alpha: 8.328e-01 linmin: 1.276e-04 t[s]: 236.58 - FillingsUpdate: mu: -0.087755463 nElectrons: 325.000000 magneticMoment: [ Abs: 0.51697 Tot: +0.48868 ] - SubspaceRotationAdjust: set factor to 0.0267 -ElecMinimize: Iter: 65 G: -1058.921589967373166 |grad|_K: 6.270e-07 alpha: 8.249e-01 linmin: 1.279e-05 t[s]: 238.65 - FillingsUpdate: mu: -0.088150716 nElectrons: 325.000000 magneticMoment: [ Abs: 0.58959 Tot: +0.55542 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 66 G: -1058.921703607528571 |grad|_K: 6.754e-07 alpha: 8.291e-01 linmin: 4.478e-05 t[s]: 240.68 - FillingsUpdate: mu: -0.086879357 nElectrons: 325.000000 magneticMoment: [ Abs: 0.65495 Tot: +0.61538 ] - SubspaceRotationAdjust: set factor to 0.0243 -ElecMinimize: Iter: 67 G: -1058.921798979706409 |grad|_K: 6.933e-07 alpha: 6.064e-01 linmin: -4.874e-05 t[s]: 242.82 - FillingsUpdate: mu: -0.088624674 nElectrons: 325.000000 magneticMoment: [ Abs: 0.72431 Tot: +0.67809 ] - SubspaceRotationAdjust: set factor to 0.0223 -ElecMinimize: Iter: 68 G: -1058.921900502864673 |grad|_K: 6.732e-07 alpha: 6.032e-01 linmin: 1.773e-04 t[s]: 244.85 - FillingsUpdate: mu: -0.088728366 nElectrons: 325.000000 magneticMoment: [ Abs: 0.80921 Tot: +0.75404 ] - SubspaceRotationAdjust: set factor to 0.0261 -ElecMinimize: Iter: 69 G: -1058.922020554288338 |grad|_K: 6.777e-07 alpha: 7.670e-01 linmin: -1.084e-04 t[s]: 246.93 - FillingsUpdate: mu: -0.087524842 nElectrons: 325.000000 magneticMoment: [ Abs: 0.89727 Tot: +0.83137 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 70 G: -1058.922148440226010 |grad|_K: 7.308e-07 alpha: 7.900e-01 linmin: -2.459e-04 t[s]: 249.03 - FillingsUpdate: mu: -0.088434211 nElectrons: 325.000000 magneticMoment: [ Abs: 0.97831 Tot: +0.90041 ] - SubspaceRotationAdjust: set factor to 0.0256 -ElecMinimize: Iter: 71 G: -1058.922268873064013 |grad|_K: 7.876e-07 alpha: 6.293e-01 linmin: 1.211e-04 t[s]: 251.07 - FillingsUpdate: mu: -0.088680606 nElectrons: 325.000000 magneticMoment: [ Abs: 1.07798 Tot: +0.98342 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 72 G: -1058.922411638324547 |grad|_K: 7.414e-07 alpha: 6.650e-01 linmin: -1.134e-04 t[s]: 253.17 - FillingsUpdate: mu: -0.088270678 nElectrons: 325.000000 magneticMoment: [ Abs: 1.17359 Tot: +1.05944 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 73 G: -1058.922551011693713 |grad|_K: 7.963e-07 alpha: 7.205e-01 linmin: 7.606e-05 t[s]: 255.24 - FillingsUpdate: mu: -0.088796011 nElectrons: 325.000000 magneticMoment: [ Abs: 1.28013 Tot: +1.13837 ] - SubspaceRotationAdjust: set factor to 0.0343 -ElecMinimize: Iter: 74 G: -1058.922703415594015 |grad|_K: 7.909e-07 alpha: 6.951e-01 linmin: -4.797e-04 t[s]: 257.29 - FillingsUpdate: mu: -0.087247089 nElectrons: 325.000000 magneticMoment: [ Abs: 1.36929 Tot: +1.20062 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 75 G: -1058.922835999132985 |grad|_K: 9.445e-07 alpha: 5.698e-01 linmin: 4.752e-04 t[s]: 259.32 - FillingsUpdate: mu: -0.088216027 nElectrons: 325.000000 magneticMoment: [ Abs: 1.49791 Tot: +1.28054 ] - SubspaceRotationAdjust: set factor to 0.0423 -ElecMinimize: Iter: 76 G: -1058.923010647675255 |grad|_K: 9.405e-07 alpha: 5.813e-01 linmin: -3.682e-04 t[s]: 261.37 - FillingsUpdate: mu: -0.087419930 nElectrons: 325.000000 magneticMoment: [ Abs: 1.61179 Tot: +1.34525 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 77 G: -1058.923179338777572 |grad|_K: 1.153e-06 alpha: 5.250e-01 linmin: 2.936e-04 t[s]: 263.39 - FillingsUpdate: mu: -0.088652691 nElectrons: 325.000000 magneticMoment: [ Abs: 1.74796 Tot: +1.42565 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 78 G: -1058.923359828352204 |grad|_K: 1.023e-06 alpha: 4.091e-01 linmin: -2.479e-04 t[s]: 265.49 - FillingsUpdate: mu: -0.087515694 nElectrons: 325.000000 magneticMoment: [ Abs: 1.89608 Tot: +1.51356 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 79 G: -1058.923563893240726 |grad|_K: 1.014e-06 alpha: 5.378e-01 linmin: -6.567e-04 t[s]: 267.54 - FillingsUpdate: mu: -0.087629954 nElectrons: 325.000000 magneticMoment: [ Abs: 2.00144 Tot: +1.57091 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 80 G: -1058.923703148265986 |grad|_K: 1.121e-06 alpha: 3.696e-01 linmin: 9.702e-05 t[s]: 269.61 - FillingsUpdate: mu: -0.088702013 nElectrons: 325.000000 magneticMoment: [ Abs: 2.13866 Tot: +1.64103 ] - SubspaceRotationAdjust: set factor to 0.0475 -ElecMinimize: Iter: 81 G: -1058.923873998659019 |grad|_K: 9.290e-07 alpha: 3.926e-01 linmin: 2.429e-04 t[s]: 271.64 - FillingsUpdate: mu: -0.087248504 nElectrons: 325.000000 magneticMoment: [ Abs: 2.25908 Tot: +1.69086 ] - SubspaceRotationAdjust: set factor to 0.0507 -ElecMinimize: Iter: 82 G: -1058.924022124135718 |grad|_K: 1.019e-06 alpha: 5.064e-01 linmin: 7.897e-04 t[s]: 273.70 - FillingsUpdate: mu: -0.088074846 nElectrons: 325.000000 magneticMoment: [ Abs: 2.34616 Tot: +1.71770 ] - SubspaceRotationAdjust: set factor to 0.0501 -ElecMinimize: Iter: 83 G: -1058.924123538987033 |grad|_K: 8.760e-07 alpha: 3.078e-01 linmin: 1.783e-04 t[s]: 275.78 - FillingsUpdate: mu: -0.088109857 nElectrons: 325.000000 magneticMoment: [ Abs: 2.46801 Tot: +1.74703 ] - SubspaceRotationAdjust: set factor to 0.0606 -ElecMinimize: Iter: 84 G: -1058.924275792896651 |grad|_K: 8.632e-07 alpha: 5.751e-01 linmin: 1.363e-04 t[s]: 277.85 - FillingsUpdate: mu: -0.087194745 nElectrons: 325.000000 magneticMoment: [ Abs: 2.57932 Tot: +1.76591 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 85 G: -1058.924412618059932 |grad|_K: 1.032e-06 alpha: 5.287e-01 linmin: 2.379e-04 t[s]: 279.88 - FillingsUpdate: mu: -0.087798211 nElectrons: 325.000000 magneticMoment: [ Abs: 2.67266 Tot: +1.77332 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 86 G: -1058.924521292847658 |grad|_K: 9.605e-07 alpha: 3.041e-01 linmin: 9.121e-05 t[s]: 281.96 - FillingsUpdate: mu: -0.087514414 nElectrons: 325.000000 magneticMoment: [ Abs: 2.84163 Tot: +1.78067 ] - SubspaceRotationAdjust: set factor to 0.0645 -ElecMinimize: Iter: 87 G: -1058.924714108257831 |grad|_K: 9.855e-07 alpha: 6.086e-01 linmin: 2.096e-04 t[s]: 284.00 - FillingsUpdate: mu: -0.086217642 nElectrons: 325.000000 magneticMoment: [ Abs: 3.03893 Tot: +1.78261 ] - SubspaceRotationAdjust: set factor to 0.0716 -ElecMinimize: Iter: 88 G: -1058.924929890864860 |grad|_K: 1.223e-06 alpha: 6.505e-01 linmin: 8.751e-05 t[s]: 286.06 - FillingsUpdate: mu: -0.085633429 nElectrons: 325.000000 magneticMoment: [ Abs: 3.22114 Tot: +1.77846 ] - SubspaceRotationAdjust: set factor to 0.0641 -ElecMinimize: Iter: 89 G: -1058.925127335307479 |grad|_K: 1.496e-06 alpha: 3.821e-01 linmin: 9.471e-06 t[s]: 288.14 - FillingsUpdate: mu: -0.086223782 nElectrons: 325.000000 magneticMoment: [ Abs: 3.46886 Tot: +1.77286 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 90 G: -1058.925392121551795 |grad|_K: 1.293e-06 alpha: 3.381e-01 linmin: 7.235e-05 t[s]: 290.22 - FillingsUpdate: mu: -0.085815581 nElectrons: 325.000000 magneticMoment: [ Abs: 3.78538 Tot: +1.75588 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 91 G: -1058.925718164657610 |grad|_K: 1.352e-06 alpha: 5.717e-01 linmin: 1.589e-04 t[s]: 292.29 - FillingsUpdate: mu: -0.084188089 nElectrons: 325.000000 magneticMoment: [ Abs: 4.13473 Tot: +1.73246 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 92 G: -1058.926074462775432 |grad|_K: 1.477e-06 alpha: 5.737e-01 linmin: 1.090e-04 t[s]: 294.36 - FillingsUpdate: mu: -0.082803058 nElectrons: 325.000000 magneticMoment: [ Abs: 4.42538 Tot: +1.71310 ] - SubspaceRotationAdjust: set factor to 0.078 -ElecMinimize: Iter: 93 G: -1058.926378537217943 |grad|_K: 1.771e-06 alpha: 3.970e-01 linmin: 5.666e-06 t[s]: 296.42 - FillingsUpdate: mu: -0.082700923 nElectrons: 325.000000 magneticMoment: [ Abs: 4.67177 Tot: +1.69446 ] - SubspaceRotationAdjust: set factor to 0.0757 -ElecMinimize: Iter: 94 G: -1058.926639337059214 |grad|_K: 1.644e-06 alpha: 2.400e-01 linmin: 4.135e-06 t[s]: 298.49 - FillingsUpdate: mu: -0.082672232 nElectrons: 325.000000 magneticMoment: [ Abs: 5.01213 Tot: +1.66764 ] - SubspaceRotationAdjust: set factor to 0.0846 -ElecMinimize: Iter: 95 G: -1058.926996890779719 |grad|_K: 1.648e-06 alpha: 3.856e-01 linmin: 1.828e-04 t[s]: 300.51 - FillingsUpdate: mu: -0.081723266 nElectrons: 325.000000 magneticMoment: [ Abs: 5.34954 Tot: +1.63475 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 96 G: -1058.927359880013682 |grad|_K: 1.636e-06 alpha: 3.976e-01 linmin: 6.109e-06 t[s]: 302.59 - FillingsUpdate: mu: -0.080036034 nElectrons: 325.000000 magneticMoment: [ Abs: 5.63709 Tot: +1.60299 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 97 G: -1058.927694355586254 |grad|_K: 1.861e-06 alpha: 3.565e-01 linmin: 9.520e-05 t[s]: 304.62 - FillingsUpdate: mu: -0.078901643 nElectrons: 325.000000 magneticMoment: [ Abs: 5.82435 Tot: +1.58003 ] - SubspaceRotationAdjust: set factor to 0.0917 -ElecMinimize: Iter: 98 G: -1058.927924245694157 |grad|_K: 1.982e-06 alpha: 1.946e-01 linmin: 1.199e-05 t[s]: 306.73 - FillingsUpdate: mu: -0.079586137 nElectrons: 325.000000 magneticMoment: [ Abs: 6.05038 Tot: +1.55334 ] - SubspaceRotationAdjust: set factor to 0.0977 -ElecMinimize: Iter: 99 G: -1058.928213259987160 |grad|_K: 1.659e-06 alpha: 2.118e-01 linmin: 9.604e-05 t[s]: 308.76 - FillingsUpdate: mu: -0.079612201 nElectrons: 325.000000 magneticMoment: [ Abs: 6.24143 Tot: +1.52785 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 100 G: -1058.928482659418250 |grad|_K: 1.511e-06 alpha: 2.846e-01 linmin: -5.350e-05 t[s]: 310.81 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.184e-03 -Vacuum energy after initial minimize, F = -1058.928482659418250 - -Shifting auxilliary hamiltonian by -0.110388 to set nElectrons=325.000000 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751750 of unit cell: Completed after 31 iterations at t[s]: 338.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.000000 magneticMoment: [ Abs: 6.09232 Tot: +1.45163 ] -ElecMinimize: Iter: 0 G: -1058.886535965587882 |grad|_K: 3.178e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766098 of unit cell: Completed after 37 iterations at t[s]: 340.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.752266 of unit cell: Completed after 34 iterations at t[s]: 340.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.171350 magneticMoment: [ Abs: 5.91582 Tot: +1.56093 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 1 G: -1058.941946304823432 |grad|_K: 7.296e-06 alpha: 1.899e-01 linmin: 3.196e-02 t[s]: 341.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.753664 of unit cell: Completed after 26 iterations at t[s]: 342.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754116 of unit cell: Completed after 23 iterations at t[s]: 343.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.300391 magneticMoment: [ Abs: 5.92764 Tot: +1.62516 ] - SubspaceRotationAdjust: set factor to 0.0247 -ElecMinimize: Iter: 2 G: -1058.945784322822419 |grad|_K: 3.804e-06 alpha: 2.392e-01 linmin: 2.053e-03 t[s]: 344.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754142 of unit cell: Completed after 21 iterations at t[s]: 344.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754175 of unit cell: Completed after 24 iterations at t[s]: 345.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.308453 magneticMoment: [ Abs: 5.91265 Tot: +1.64177 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 3 G: -1058.948804048427291 |grad|_K: 2.878e-06 alpha: 6.176e-01 linmin: 1.982e-03 t[s]: 346.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754552 of unit cell: Completed after 24 iterations at t[s]: 346.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754677 of unit cell: Completed after 16 iterations at t[s]: 347.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.336031 magneticMoment: [ Abs: 5.89067 Tot: +1.63672 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 4 G: -1058.951183633209212 |grad|_K: 2.667e-06 alpha: 8.353e-01 linmin: -6.262e-04 t[s]: 348.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757575 of unit cell: Completed after 21 iterations at t[s]: 349.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.757161 of unit cell: Completed after 18 iterations at t[s]: 349.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.454043 magneticMoment: [ Abs: 5.88759 Tot: +1.63735 ] - SubspaceRotationAdjust: set factor to 0.0339 -ElecMinimize: Iter: 5 G: -1058.953017296308872 |grad|_K: 2.350e-06 alpha: 7.283e-01 linmin: 1.514e-03 t[s]: 350.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759449 of unit cell: Completed after 22 iterations at t[s]: 351.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759267 of unit cell: Completed after 14 iterations at t[s]: 351.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.548745 magneticMoment: [ Abs: 5.89073 Tot: +1.63170 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 6 G: -1058.954286851370398 |grad|_K: 1.763e-06 alpha: 6.727e-01 linmin: 1.319e-04 t[s]: 352.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760113 of unit cell: Completed after 22 iterations at t[s]: 353.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.760070 of unit cell: Completed after 7 iterations at t[s]: 353.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.584199 magneticMoment: [ Abs: 5.88429 Tot: +1.62807 ] - SubspaceRotationAdjust: set factor to 0.0439 -ElecMinimize: Iter: 7 G: -1058.954978094094258 |grad|_K: 1.707e-06 alpha: 6.386e-01 linmin: -2.445e-04 t[s]: 354.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761739 of unit cell: Completed after 26 iterations at t[s]: 355.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.761601 of unit cell: Completed after 14 iterations at t[s]: 356.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.656208 magneticMoment: [ Abs: 5.87381 Tot: +1.63478 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 8 G: -1058.955576823361753 |grad|_K: 1.552e-06 alpha: 5.860e-01 linmin: 4.892e-04 t[s]: 357.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762340 of unit cell: Completed after 18 iterations at t[s]: 357.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762789 of unit cell: Completed after 11 iterations at t[s]: 358.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.713809 magneticMoment: [ Abs: 5.83533 Tot: +1.64128 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 9 G: -1058.956369767151955 |grad|_K: 1.681e-06 alpha: 9.486e-01 linmin: -3.298e-04 t[s]: 359.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763832 of unit cell: Completed after 26 iterations at t[s]: 359.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763715 of unit cell: Completed after 16 iterations at t[s]: 360.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.760120 magneticMoment: [ Abs: 5.78013 Tot: +1.65388 ] - SubspaceRotationAdjust: set factor to 0.0554 -ElecMinimize: Iter: 10 G: -1058.957200658944885 |grad|_K: 2.092e-06 alpha: 8.386e-01 linmin: -3.807e-04 t[s]: 361.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767116 of unit cell: Completed after 30 iterations at t[s]: 362.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765508 of unit cell: Completed after 28 iterations at t[s]: 362.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.859454 magneticMoment: [ Abs: 5.73640 Tot: +1.67652 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 11 G: -1058.957885239456346 |grad|_K: 2.045e-06 alpha: 4.293e-01 linmin: -4.732e-04 t[s]: 363.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766265 of unit cell: Completed after 20 iterations at t[s]: 364.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767363 of unit cell: Completed after 22 iterations at t[s]: 364.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.963231 magneticMoment: [ Abs: 5.57941 Tot: +1.72197 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 12 G: -1058.959578673400301 |grad|_K: 2.852e-06 alpha: 1.090e+00 linmin: -1.079e-03 t[s]: 365.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770675 of unit cell: Completed after 34 iterations at t[s]: 366.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771003 of unit cell: Completed after 22 iterations at t[s]: 366.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.221754 magneticMoment: [ Abs: 5.22398 Tot: +1.77933 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 13 G: -1058.962834999104643 |grad|_K: 4.984e-06 alpha: 1.220e+00 linmin: 6.972e-03 t[s]: 367.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774607 of unit cell: Completed after 34 iterations at t[s]: 368.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771248 of unit cell: Completed after 32 iterations at t[s]: 369.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.245442 magneticMoment: [ Abs: 5.17555 Tot: +1.78083 ] - SubspaceRotationAdjust: set factor to 0.0649 -ElecMinimize: Iter: 14 G: -1058.962914105448363 |grad|_K: 5.106e-06 alpha: 5.327e-02 linmin: -3.825e-04 t[s]: 370.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771348 of unit cell: Completed after 21 iterations at t[s]: 370.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 24 iterations at t[s]: 371.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.268120 magneticMoment: [ Abs: 5.00913 Tot: +1.77084 ] - SubspaceRotationAdjust: set factor to 0.0832 -ElecMinimize: Iter: 15 G: -1058.964317960613016 |grad|_K: 4.458e-06 alpha: 1.491e-01 linmin: 2.217e-05 t[s]: 372.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 27 iterations at t[s]: 372.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771408 of unit cell: Completed after 14 iterations at t[s]: 373.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.249320 magneticMoment: [ Abs: 4.87385 Tot: +1.74847 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 16 G: -1058.965281320450003 |grad|_K: 4.294e-06 alpha: 1.391e-01 linmin: -1.888e-05 t[s]: 374.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771265 of unit cell: Completed after 21 iterations at t[s]: 375.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771269 of unit cell: Completed after 4 iterations at t[s]: 375.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.226349 magneticMoment: [ Abs: 4.73585 Tot: +1.71719 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 17 G: -1058.966152408508378 |grad|_K: 4.091e-06 alpha: 1.352e-01 linmin: -4.020e-05 t[s]: 376.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771169 of unit cell: Completed after 27 iterations at t[s]: 377.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 15 iterations at t[s]: 377.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.209584 magneticMoment: [ Abs: 4.61649 Tot: +1.68435 ] - SubspaceRotationAdjust: set factor to 0.14 -ElecMinimize: Iter: 18 G: -1058.966827309490100 |grad|_K: 3.852e-06 alpha: 1.155e-01 linmin: -6.244e-05 t[s]: 378.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 22 iterations at t[s]: 379.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770832 of unit cell: Completed after 15 iterations at t[s]: 380.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.155032 magneticMoment: [ Abs: 4.46525 Tot: +1.62834 ] - SubspaceRotationAdjust: set factor to 0.164 -ElecMinimize: Iter: 19 G: -1058.967595329021833 |grad|_K: 4.507e-06 alpha: 1.474e-01 linmin: -1.304e-04 t[s]: 380.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769788 of unit cell: Completed after 28 iterations at t[s]: 381.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770056 of unit cell: Completed after 19 iterations at t[s]: 382.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 326.050361 magneticMoment: [ Abs: 4.29517 Tot: +1.55011 ] - SubspaceRotationAdjust: set factor to 0.209 -ElecMinimize: Iter: 20 G: -1058.968388815348590 |grad|_K: 4.595e-06 alpha: 1.103e-01 linmin: 1.035e-04 t[s]: 383.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769382 of unit cell: Completed after 22 iterations at t[s]: 383.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769283 of unit cell: Completed after 11 iterations at t[s]: 384.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.948887 magneticMoment: [ Abs: 4.09819 Tot: +1.47094 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 21 G: -1058.969340129472357 |grad|_K: 5.401e-06 alpha: 1.284e-01 linmin: -7.146e-04 t[s]: 385.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769147 of unit cell: Completed after 27 iterations at t[s]: 385.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769171 of unit cell: Completed after 18 iterations at t[s]: 386.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.910222 magneticMoment: [ Abs: 3.89163 Tot: +1.41426 ] - SubspaceRotationAdjust: set factor to 0.282 -ElecMinimize: Iter: 22 G: -1058.970497384401142 |grad|_K: 5.519e-06 alpha: 1.071e-01 linmin: 7.975e-05 t[s]: 387.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 22 iterations at t[s]: 388.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 7 iterations at t[s]: 388.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.843539 magneticMoment: [ Abs: 3.66585 Tot: +1.35410 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 23 G: -1058.971672641777786 |grad|_K: 5.708e-06 alpha: 1.115e-01 linmin: -5.987e-05 t[s]: 389.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767898 of unit cell: Completed after 22 iterations at t[s]: 390.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 390.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.754880 magneticMoment: [ Abs: 3.45923 Tot: +1.30411 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 24 G: -1058.972752654749911 |grad|_K: 6.088e-06 alpha: 9.449e-02 linmin: -4.731e-05 t[s]: 391.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768160 of unit cell: Completed after 27 iterations at t[s]: 392.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768123 of unit cell: Completed after 18 iterations at t[s]: 392.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.732924 magneticMoment: [ Abs: 3.25378 Tot: +1.26623 ] - SubspaceRotationAdjust: set factor to 0.409 -ElecMinimize: Iter: 25 G: -1058.973829328368311 |grad|_K: 6.227e-06 alpha: 8.137e-02 linmin: 1.885e-04 t[s]: 393.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767655 of unit cell: Completed after 25 iterations at t[s]: 394.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767664 of unit cell: Completed after 4 iterations at t[s]: 395.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.673451 magneticMoment: [ Abs: 3.03521 Tot: +1.22540 ] - SubspaceRotationAdjust: set factor to 0.54 -ElecMinimize: Iter: 26 G: -1058.974874237125277 |grad|_K: 6.604e-06 alpha: 7.970e-02 linmin: 6.689e-05 t[s]: 396.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765835 of unit cell: Completed after 28 iterations at t[s]: 396.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766439 of unit cell: Completed after 17 iterations at t[s]: 397.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579221 magneticMoment: [ Abs: 2.85515 Tot: +1.18738 ] - SubspaceRotationAdjust: set factor to 0.598 -ElecMinimize: Iter: 27 G: -1058.975716792050662 |grad|_K: 6.549e-06 alpha: 5.590e-02 linmin: -1.613e-05 t[s]: 398.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765852 of unit cell: Completed after 21 iterations at t[s]: 398.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765891 of unit cell: Completed after 11 iterations at t[s]: 399.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.530892 magneticMoment: [ Abs: 2.67469 Tot: +1.14549 ] - SubspaceRotationAdjust: set factor to 0.68 -ElecMinimize: Iter: 28 G: -1058.976501837729529 |grad|_K: 5.508e-06 alpha: 5.229e-02 linmin: 9.108e-06 t[s]: 400.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765231 of unit cell: Completed after 21 iterations at t[s]: 400.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765026 of unit cell: Completed after 17 iterations at t[s]: 401.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.471388 magneticMoment: [ Abs: 2.48435 Tot: +1.10028 ] - SubspaceRotationAdjust: set factor to 0.764 -ElecMinimize: Iter: 29 G: -1058.977234720248816 |grad|_K: 6.175e-06 alpha: 6.920e-02 linmin: -3.165e-05 t[s]: 402.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762441 of unit cell: Completed after 27 iterations at t[s]: 403.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763171 of unit cell: Completed after 19 iterations at t[s]: 403.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.377169 magneticMoment: [ Abs: 2.30176 Tot: +1.05530 ] - SubspaceRotationAdjust: set factor to 0.753 -ElecMinimize: Iter: 30 G: -1058.977868888655394 |grad|_K: 6.516e-06 alpha: 4.914e-02 linmin: -5.431e-05 t[s]: 404.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763868 of unit cell: Completed after 25 iterations at t[s]: 405.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763633 of unit cell: Completed after 19 iterations at t[s]: 406.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.383655 magneticMoment: [ Abs: 2.14967 Tot: +1.01983 ] - SubspaceRotationAdjust: set factor to 0.678 -ElecMinimize: Iter: 31 G: -1058.978411661153132 |grad|_K: 6.218e-06 alpha: 3.522e-02 linmin: 6.474e-05 t[s]: 407.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763382 of unit cell: Completed after 19 iterations at t[s]: 407.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 16 iterations at t[s]: 408.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.354603 magneticMoment: [ Abs: 1.95554 Tot: +0.96072 ] - SubspaceRotationAdjust: set factor to 0.919 - SubspaceRotationAdjust: resetting CG because factor has changed by 7.82062 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763328 of unit cell: Completed after 0 iterations at t[s]: 409.67 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 32 G: -1058.979070738006158 |grad|_K: 5.705e-06 alpha: 4.902e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763380 of unit cell: Completed after 18 iterations at t[s]: 411.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763469 of unit cell: Completed after 21 iterations at t[s]: 411.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.357059 magneticMoment: [ Abs: 1.95827 Tot: +0.93979 ] - SubspaceRotationAdjust: set factor to 0.569 -ElecMinimize: Iter: 33 G: -1058.980137908647976 |grad|_K: 8.916e-06 alpha: 9.464e-02 linmin: 3.087e-04 t[s]: 413.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769437 of unit cell: Completed after 31 iterations at t[s]: 413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765651 of unit cell: Completed after 29 iterations at t[s]: 414.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.448465 magneticMoment: [ Abs: 1.93505 Tot: +0.91580 ] - SubspaceRotationAdjust: set factor to 0.339 -ElecMinimize: Iter: 34 G: -1058.981053340294466 |grad|_K: 9.134e-06 alpha: 3.056e-02 linmin: -1.650e-03 t[s]: 415.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765834 of unit cell: Completed after 23 iterations at t[s]: 415.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.169341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766182 of unit cell: Completed after 26 iterations at t[s]: 416.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766307 of unit cell: Completed after 21 iterations at t[s]: 417.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484105 magneticMoment: [ Abs: 1.77202 Tot: +0.80192 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 35 G: -1058.984753776180924 |grad|_K: 4.952e-06 alpha: 1.185e-01 linmin: -1.368e-04 t[s]: 418.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763674 of unit cell: Completed after 28 iterations at t[s]: 418.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765103 of unit cell: Completed after 27 iterations at t[s]: 419.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.424962 magneticMoment: [ Abs: 1.74747 Tot: +0.78442 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 36 G: -1058.985229739541182 |grad|_K: 4.875e-06 alpha: 5.627e-02 linmin: 1.416e-04 t[s]: 420.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765035 of unit cell: Completed after 16 iterations at t[s]: 421.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.688067e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764909 of unit cell: Completed after 18 iterations at t[s]: 421.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764876 of unit cell: Completed after 14 iterations at t[s]: 422.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.414849 magneticMoment: [ Abs: 1.65062 Tot: +0.71991 ] - SubspaceRotationAdjust: set factor to 0.139 -ElecMinimize: Iter: 37 G: -1058.986897441797282 |grad|_K: 4.010e-06 alpha: 2.024e-01 linmin: -1.288e-04 t[s]: 423.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767893 of unit cell: Completed after 29 iterations at t[s]: 423.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 28 iterations at t[s]: 424.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.473850 magneticMoment: [ Abs: 1.61959 Tot: +0.70069 ] - SubspaceRotationAdjust: set factor to 0.12 - SubspaceRotationAdjust: resetting CG because factor has changed by 0.130178 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766046 of unit cell: Completed after 0 iterations at t[s]: 425.91 -ElecMinimize: State modified externally: resetting search direction. -ElecMinimize: Iter: 38 G: -1058.987295289987969 |grad|_K: 3.040e-06 alpha: 7.112e-02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765743 of unit cell: Completed after 22 iterations at t[s]: 427.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.765344 of unit cell: Completed after 23 iterations at t[s]: 428.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.439978 magneticMoment: [ Abs: 1.60992 Tot: +0.69271 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 39 G: -1058.987821763144211 |grad|_K: 2.808e-06 alpha: 1.627e-01 linmin: -4.430e-04 t[s]: 429.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766339 of unit cell: Completed after 24 iterations at t[s]: 429.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766762 of unit cell: Completed after 21 iterations at t[s]: 430.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.517093 magneticMoment: [ Abs: 1.58882 Tot: +0.67854 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 40 G: -1058.988479908293357 |grad|_K: 1.459e-06 alpha: 2.365e-01 linmin: -1.042e-03 t[s]: 431.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766952 of unit cell: Completed after 14 iterations at t[s]: 432.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 7.093716e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767335 of unit cell: Completed after 17 iterations at t[s]: 432.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767360 of unit cell: Completed after 7 iterations at t[s]: 433.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.558500 magneticMoment: [ Abs: 1.55856 Tot: +0.65485 ] - SubspaceRotationAdjust: set factor to 0.0595 -ElecMinimize: Iter: 41 G: -1058.989036515566568 |grad|_K: 1.357e-06 alpha: 7.399e-01 linmin: 4.361e-04 t[s]: 434.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766866 of unit cell: Completed after 25 iterations at t[s]: 434.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766910 of unit cell: Completed after 11 iterations at t[s]: 435.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.546492 magneticMoment: [ Abs: 1.51929 Tot: +0.63289 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 42 G: -1058.989467156297451 |grad|_K: 1.563e-06 alpha: 6.745e-01 linmin: 3.175e-04 t[s]: 436.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768064 of unit cell: Completed after 28 iterations at t[s]: 437.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767377 of unit cell: Completed after 26 iterations at t[s]: 437.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581377 magneticMoment: [ Abs: 1.49631 Tot: +0.62063 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 43 G: -1058.989689529217003 |grad|_K: 9.260e-07 alpha: 2.616e-01 linmin: -7.112e-05 t[s]: 438.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 16 iterations at t[s]: 439.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 440.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582988 magneticMoment: [ Abs: 1.47973 Tot: +0.60988 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 44 G: -1058.989812610081117 |grad|_K: 5.473e-07 alpha: 4.104e-01 linmin: -1.502e-04 t[s]: 441.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 14 iterations at t[s]: 441.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 9 iterations at t[s]: 442.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583167 magneticMoment: [ Abs: 1.46874 Tot: +0.60070 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 45 G: -1058.989874839216100 |grad|_K: 4.962e-07 alpha: 5.948e-01 linmin: 9.568e-05 t[s]: 443.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 19 iterations at t[s]: 443.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767552 of unit cell: Completed after 4 iterations at t[s]: 444.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595121 magneticMoment: [ Abs: 1.45671 Tot: +0.59030 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 46 G: -1058.989923015087243 |grad|_K: 5.521e-07 alpha: 5.611e-01 linmin: 5.390e-04 t[s]: 445.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767352 of unit cell: Completed after 19 iterations at t[s]: 446.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767378 of unit cell: Completed after 8 iterations at t[s]: 446.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583947 magneticMoment: [ Abs: 1.43885 Tot: +0.57616 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 47 G: -1058.989974220075283 |grad|_K: 4.673e-07 alpha: 4.877e-01 linmin: -1.262e-04 t[s]: 447.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767364 of unit cell: Completed after 11 iterations at t[s]: 448.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767357 of unit cell: Completed after 11 iterations at t[s]: 448.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581909 magneticMoment: [ Abs: 1.41360 Tot: +0.55708 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 48 G: -1058.990030767136659 |grad|_K: 4.054e-07 alpha: 7.392e-01 linmin: -2.577e-05 t[s]: 450.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767413 of unit cell: Completed after 17 iterations at t[s]: 450.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767419 of unit cell: Completed after 4 iterations at t[s]: 451.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585073 magneticMoment: [ Abs: 1.38650 Tot: +0.53671 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 49 G: -1058.990077734262968 |grad|_K: 4.229e-07 alpha: 8.184e-01 linmin: -7.714e-05 t[s]: 452.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767099 of unit cell: Completed after 23 iterations at t[s]: 452.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767234 of unit cell: Completed after 14 iterations at t[s]: 453.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574517 magneticMoment: [ Abs: 1.36487 Tot: +0.52152 ] - SubspaceRotationAdjust: set factor to 0.0382 -ElecMinimize: Iter: 50 G: -1058.990107180237146 |grad|_K: 4.236e-07 alpha: 4.717e-01 linmin: 2.042e-04 t[s]: 454.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767313 of unit cell: Completed after 15 iterations at t[s]: 455.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767338 of unit cell: Completed after 12 iterations at t[s]: 455.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581350 magneticMoment: [ Abs: 1.33093 Tot: +0.49830 ] - SubspaceRotationAdjust: set factor to 0.0353 -ElecMinimize: Iter: 51 G: -1058.990145375195425 |grad|_K: 4.064e-07 alpha: 6.169e-01 linmin: 2.759e-04 t[s]: 456.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767330 of unit cell: Completed after 13 iterations at t[s]: 457.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767332 of unit cell: Completed after 8 iterations at t[s]: 457.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582444 magneticMoment: [ Abs: 1.28096 Tot: +0.46503 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 52 G: -1058.990193857901431 |grad|_K: 4.151e-07 alpha: 8.527e-01 linmin: 1.318e-05 t[s]: 459.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767365 of unit cell: Completed after 17 iterations at t[s]: 459.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767355 of unit cell: Completed after 6 iterations at t[s]: 460.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.585054 magneticMoment: [ Abs: 1.23388 Tot: +0.43327 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 53 G: -1058.990235671139544 |grad|_K: 3.917e-07 alpha: 6.981e-01 linmin: -6.344e-05 t[s]: 461.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 19 iterations at t[s]: 461.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767538 of unit cell: Completed after 11 iterations at t[s]: 462.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596722 magneticMoment: [ Abs: 1.19791 Tot: +0.40826 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 54 G: -1058.990265083956274 |grad|_K: 3.824e-07 alpha: 5.443e-01 linmin: 1.236e-04 t[s]: 463.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767451 of unit cell: Completed after 18 iterations at t[s]: 464.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767458 of unit cell: Completed after 4 iterations at t[s]: 464.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593307 magneticMoment: [ Abs: 1.16356 Tot: +0.38541 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 55 G: -1058.990290066190028 |grad|_K: 3.304e-07 alpha: 4.944e-01 linmin: -2.639e-04 t[s]: 465.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767467 of unit cell: Completed after 10 iterations at t[s]: 466.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767474 of unit cell: Completed after 6 iterations at t[s]: 466.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596571 magneticMoment: [ Abs: 1.12238 Tot: +0.35818 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 56 G: -1058.990317451651890 |grad|_K: 3.014e-07 alpha: 7.102e-01 linmin: 6.430e-05 t[s]: 468.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767521 of unit cell: Completed after 11 iterations at t[s]: 468.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767518 of unit cell: Completed after 2 iterations at t[s]: 469.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.601713 magneticMoment: [ Abs: 1.08615 Tot: +0.33447 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 57 G: -1058.990338797546656 |grad|_K: 2.867e-07 alpha: 6.750e-01 linmin: 2.625e-04 t[s]: 470.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767437 of unit cell: Completed after 17 iterations at t[s]: 470.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767449 of unit cell: Completed after 8 iterations at t[s]: 471.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599586 magneticMoment: [ Abs: 1.05627 Tot: +0.31577 ] - SubspaceRotationAdjust: set factor to 0.0346 -ElecMinimize: Iter: 58 G: -1058.990354776300592 |grad|_K: 2.659e-07 alpha: 5.658e-01 linmin: -1.256e-04 t[s]: 472.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767540 of unit cell: Completed after 14 iterations at t[s]: 472.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767542 of unit cell: Completed after 0 iterations at t[s]: 473.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606616 magneticMoment: [ Abs: 1.02745 Tot: +0.29744 ] - SubspaceRotationAdjust: set factor to 0.0324 -ElecMinimize: Iter: 59 G: -1058.990369043560577 |grad|_K: 2.318e-07 alpha: 5.751e-01 linmin: -6.154e-05 t[s]: 474.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767545 of unit cell: Completed after 10 iterations at t[s]: 475.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767546 of unit cell: Completed after 0 iterations at t[s]: 475.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607868 magneticMoment: [ Abs: 1.00049 Tot: +0.28135 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 60 G: -1058.990381205516314 |grad|_K: 2.042e-07 alpha: 6.455e-01 linmin: -4.557e-04 t[s]: 476.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 13 iterations at t[s]: 477.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767527 of unit cell: Completed after 0 iterations at t[s]: 478.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607248 magneticMoment: [ Abs: 0.97793 Tot: +0.26847 ] - SubspaceRotationAdjust: set factor to 0.0371 -ElecMinimize: Iter: 61 G: -1058.990390538059273 |grad|_K: 2.034e-07 alpha: 6.307e-01 linmin: -3.994e-04 t[s]: 478.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767648 of unit cell: Completed after 15 iterations at t[s]: 479.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 8 iterations at t[s]: 480.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612968 magneticMoment: [ Abs: 0.95896 Tot: +0.25718 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 62 G: -1058.990397586717108 |grad|_K: 1.855e-07 alpha: 4.842e-01 linmin: -1.251e-06 t[s]: 481.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767626 of unit cell: Completed after 11 iterations at t[s]: 481.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 482.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613440 magneticMoment: [ Abs: 0.93826 Tot: +0.24565 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 63 G: -1058.990404758362502 |grad|_K: 1.640e-07 alpha: 5.952e-01 linmin: -4.682e-04 t[s]: 483.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 11 iterations at t[s]: 483.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767619 of unit cell: Completed after 0 iterations at t[s]: 484.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612978 magneticMoment: [ Abs: 0.92120 Tot: +0.23642 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 64 G: -1058.990410320639967 |grad|_K: 1.687e-07 alpha: 5.841e-01 linmin: -3.490e-04 t[s]: 485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767682 of unit cell: Completed after 12 iterations at t[s]: 485.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767674 of unit cell: Completed after 3 iterations at t[s]: 486.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616553 magneticMoment: [ Abs: 0.90397 Tot: +0.22681 ] - SubspaceRotationAdjust: set factor to 0.0348 -ElecMinimize: Iter: 65 G: -1058.990415440057404 |grad|_K: 1.639e-07 alpha: 5.112e-01 linmin: 4.610e-04 t[s]: 487.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767654 of unit cell: Completed after 8 iterations at t[s]: 488.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767651 of unit cell: Completed after 0 iterations at t[s]: 488.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615418 magneticMoment: [ Abs: 0.88465 Tot: +0.21682 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 66 G: -1058.990420737242630 |grad|_K: 1.602e-07 alpha: 5.723e-01 linmin: -5.825e-04 t[s]: 489.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 11 iterations at t[s]: 490.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 0 iterations at t[s]: 490.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613400 magneticMoment: [ Abs: 0.86554 Tot: +0.20727 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 67 G: -1058.990425811717841 |grad|_K: 1.746e-07 alpha: 5.555e-01 linmin: -5.434e-04 t[s]: 491.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767673 of unit cell: Completed after 13 iterations at t[s]: 492.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767660 of unit cell: Completed after 5 iterations at t[s]: 492.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616361 magneticMoment: [ Abs: 0.84639 Tot: +0.19725 ] - SubspaceRotationAdjust: set factor to 0.0364 -ElecMinimize: Iter: 68 G: -1058.990430534153802 |grad|_K: 1.738e-07 alpha: 4.347e-01 linmin: 3.702e-04 t[s]: 493.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767649 of unit cell: Completed after 3 iterations at t[s]: 494.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767645 of unit cell: Completed after 0 iterations at t[s]: 495.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615486 magneticMoment: [ Abs: 0.81884 Tot: +0.18373 ] - SubspaceRotationAdjust: set factor to 0.0444 -ElecMinimize: Iter: 69 G: -1058.990436773389774 |grad|_K: 1.767e-07 alpha: 5.999e-01 linmin: -1.805e-04 t[s]: 496.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767564 of unit cell: Completed after 14 iterations at t[s]: 496.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 4 iterations at t[s]: 497.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611279 magneticMoment: [ Abs: 0.79395 Tot: +0.17216 ] - SubspaceRotationAdjust: set factor to 0.0396 -ElecMinimize: Iter: 70 G: -1058.990442232599889 |grad|_K: 2.046e-07 alpha: 5.009e-01 linmin: -9.018e-05 t[s]: 498.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767617 of unit cell: Completed after 11 iterations at t[s]: 498.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767611 of unit cell: Completed after 5 iterations at t[s]: 499.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612998 magneticMoment: [ Abs: 0.76401 Tot: +0.15739 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 71 G: -1058.990448419480572 |grad|_K: 1.751e-07 alpha: 4.257e-01 linmin: -1.494e-04 t[s]: 500.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767623 of unit cell: Completed after 9 iterations at t[s]: 500.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 3 iterations at t[s]: 501.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613485 magneticMoment: [ Abs: 0.73125 Tot: +0.14147 ] - SubspaceRotationAdjust: set factor to 0.0429 -ElecMinimize: Iter: 72 G: -1058.990455038005166 |grad|_K: 1.750e-07 alpha: 6.122e-01 linmin: -1.692e-04 t[s]: 502.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767554 of unit cell: Completed after 14 iterations at t[s]: 502.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767566 of unit cell: Completed after 4 iterations at t[s]: 503.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609144 magneticMoment: [ Abs: 0.70322 Tot: +0.12849 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 73 G: -1058.990460609751153 |grad|_K: 1.685e-07 alpha: 5.113e-01 linmin: 6.207e-04 t[s]: 504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 11 iterations at t[s]: 505.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 505.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610156 magneticMoment: [ Abs: 0.67688 Tot: +0.11545 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 74 G: -1058.990465356593177 |grad|_K: 1.404e-07 alpha: 4.965e-01 linmin: -3.333e-04 t[s]: 506.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767602 of unit cell: Completed after 4 iterations at t[s]: 507.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767604 of unit cell: Completed after 0 iterations at t[s]: 507.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.65414 Tot: +0.10416 ] - SubspaceRotationAdjust: set factor to 0.0405 -ElecMinimize: Iter: 75 G: -1058.990469599692688 |grad|_K: 1.184e-07 alpha: 6.055e-01 linmin: -2.812e-04 t[s]: 508.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 7 iterations at t[s]: 509.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 0 iterations at t[s]: 509.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608654 magneticMoment: [ Abs: 0.63450 Tot: +0.09461 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 76 G: -1058.990473178218281 |grad|_K: 1.025e-07 alpha: 7.210e-01 linmin: -4.306e-04 t[s]: 510.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 5 iterations at t[s]: 511.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767568 of unit cell: Completed after 0 iterations at t[s]: 512.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607802 magneticMoment: [ Abs: 0.61935 Tot: +0.08720 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 77 G: -1058.990475852476948 |grad|_K: 9.977e-08 alpha: 7.169e-01 linmin: -3.746e-04 t[s]: 512.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 11 iterations at t[s]: 513.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767593 of unit cell: Completed after 5 iterations at t[s]: 514.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609369 magneticMoment: [ Abs: 0.60854 Tot: +0.08160 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 78 G: -1058.990477691657361 |grad|_K: 1.037e-07 alpha: 5.158e-01 linmin: 8.839e-04 t[s]: 515.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767561 of unit cell: Completed after 8 iterations at t[s]: 515.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767565 of unit cell: Completed after 3 iterations at t[s]: 516.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607744 magneticMoment: [ Abs: 0.59805 Tot: +0.07668 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 79 G: -1058.990479302292442 |grad|_K: 9.098e-08 alpha: 4.523e-01 linmin: -2.020e-04 t[s]: 517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 3 iterations at t[s]: 517.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 0 iterations at t[s]: 518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608543 magneticMoment: [ Abs: 0.58707 Tot: +0.07124 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 80 G: -1058.990481019706976 |grad|_K: 8.849e-08 alpha: 5.875e-01 linmin: -3.316e-04 t[s]: 519.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767616 of unit cell: Completed after 8 iterations at t[s]: 519.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767607 of unit cell: Completed after 3 iterations at t[s]: 520.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610413 magneticMoment: [ Abs: 0.57882 Tot: +0.06704 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 81 G: -1058.990482208425419 |grad|_K: 1.011e-07 alpha: 4.492e-01 linmin: -3.640e-04 t[s]: 521.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 9 iterations at t[s]: 522.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 4 iterations at t[s]: 522.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609288 magneticMoment: [ Abs: 0.57070 Tot: +0.06345 ] - SubspaceRotationAdjust: set factor to 0.0449 -ElecMinimize: Iter: 82 G: -1058.990483400604489 |grad|_K: 8.358e-08 alpha: 3.361e-01 linmin: 1.877e-04 t[s]: 523.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 524.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767579 of unit cell: Completed after 3 iterations at t[s]: 524.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608733 magneticMoment: [ Abs: 0.56059 Tot: +0.05904 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 83 G: -1058.990484809638929 |grad|_K: 8.543e-08 alpha: 5.908e-01 linmin: 2.756e-04 t[s]: 525.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 9 iterations at t[s]: 526.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767609 of unit cell: Completed after 4 iterations at t[s]: 526.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610649 magneticMoment: [ Abs: 0.55244 Tot: +0.05520 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 84 G: -1058.990485915199997 |grad|_K: 8.350e-08 alpha: 4.411e-01 linmin: 6.000e-04 t[s]: 527.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 4 iterations at t[s]: 528.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 0 iterations at t[s]: 528.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610114 magneticMoment: [ Abs: 0.54322 Tot: +0.05139 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 85 G: -1058.990487130600286 |grad|_K: 7.343e-08 alpha: 5.142e-01 linmin: -3.847e-04 t[s]: 529.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 9 iterations at t[s]: 530.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767583 of unit cell: Completed after 3 iterations at t[s]: 531.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609117 magneticMoment: [ Abs: 0.53763 Tot: +0.04925 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 86 G: -1058.990487841135746 |grad|_K: 8.871e-08 alpha: 3.960e-01 linmin: -7.669e-04 t[s]: 532.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767610 of unit cell: Completed after 8 iterations at t[s]: 532.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 3 iterations at t[s]: 533.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610463 magneticMoment: [ Abs: 0.53135 Tot: +0.04650 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 87 G: -1058.990488674351354 |grad|_K: 6.654e-08 alpha: 2.963e-01 linmin: 3.112e-04 t[s]: 534.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767613 of unit cell: Completed after 4 iterations at t[s]: 534.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767620 of unit cell: Completed after 4 iterations at t[s]: 535.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611527 magneticMoment: [ Abs: 0.52545 Tot: +0.04400 ] - SubspaceRotationAdjust: set factor to 0.0493 -ElecMinimize: Iter: 88 G: -1058.990489384489592 |grad|_K: 7.224e-08 alpha: 4.878e-01 linmin: 1.030e-03 t[s]: 536.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767589 of unit cell: Completed after 8 iterations at t[s]: 536.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767597 of unit cell: Completed after 3 iterations at t[s]: 537.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610231 magneticMoment: [ Abs: 0.52036 Tot: +0.04223 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 89 G: -1058.990489996350107 |grad|_K: 6.224e-08 alpha: 3.585e-01 linmin: 4.748e-04 t[s]: 538.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767588 of unit cell: Completed after 2 iterations at t[s]: 538.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 539.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609639 magneticMoment: [ Abs: 0.51569 Tot: +0.04056 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 90 G: -1058.990490577061337 |grad|_K: 5.165e-08 alpha: 4.375e-01 linmin: -5.877e-04 t[s]: 540.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767591 of unit cell: Completed after 4 iterations at t[s]: 541.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 0 iterations at t[s]: 541.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609995 magneticMoment: [ Abs: 0.51162 Tot: +0.03898 ] - SubspaceRotationAdjust: set factor to 0.0602 -ElecMinimize: Iter: 91 G: -1058.990491109383129 |grad|_K: 4.474e-08 alpha: 5.425e-01 linmin: -2.053e-03 t[s]: 542.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 543.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 543.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610426 magneticMoment: [ Abs: 0.50879 Tot: +0.03780 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 92 G: -1058.990491474349255 |grad|_K: 5.245e-08 alpha: 4.819e-01 linmin: -6.550e-04 t[s]: 544.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767577 of unit cell: Completed after 8 iterations at t[s]: 545.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767585 of unit cell: Completed after 3 iterations at t[s]: 545.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609499 magneticMoment: [ Abs: 0.50624 Tot: +0.03692 ] - SubspaceRotationAdjust: set factor to 0.0563 -ElecMinimize: Iter: 93 G: -1058.990491786541725 |grad|_K: 4.892e-08 alpha: 3.098e-01 linmin: 1.009e-03 t[s]: 546.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767586 of unit cell: Completed after 0 iterations at t[s]: 547.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 547.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609602 magneticMoment: [ Abs: 0.50331 Tot: +0.03569 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 94 G: -1058.990492095911122 |grad|_K: 4.752e-08 alpha: 3.912e-01 linmin: -2.485e-06 t[s]: 548.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767606 of unit cell: Completed after 9 iterations at t[s]: 549.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767598 of unit cell: Completed after 4 iterations at t[s]: 550.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610287 magneticMoment: [ Abs: 0.50163 Tot: +0.03487 ] - SubspaceRotationAdjust: set factor to 0.0631 -ElecMinimize: Iter: 95 G: -1058.990492240559433 |grad|_K: 5.522e-08 alpha: 2.295e-01 linmin: 2.857e-05 t[s]: 551.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767594 of unit cell: Completed after 0 iterations at t[s]: 551.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 3 iterations at t[s]: 552.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609888 magneticMoment: [ Abs: 0.49843 Tot: +0.03349 ] - SubspaceRotationAdjust: set factor to 0.0943 -ElecMinimize: Iter: 96 G: -1058.990492544551216 |grad|_K: 4.595e-08 alpha: 3.293e-01 linmin: 1.730e-03 t[s]: 553.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767574 of unit cell: Completed after 8 iterations at t[s]: 553.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767582 of unit cell: Completed after 3 iterations at t[s]: 554.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609294 magneticMoment: [ Abs: 0.49722 Tot: +0.03299 ] - SubspaceRotationAdjust: set factor to 0.0814 -ElecMinimize: Iter: 97 G: -1058.990492640870116 |grad|_K: 5.608e-08 alpha: 1.807e-01 linmin: 8.872e-04 t[s]: 555.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767587 of unit cell: Completed after 0 iterations at t[s]: 555.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767592 of unit cell: Completed after 2 iterations at t[s]: 556.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609902 magneticMoment: [ Abs: 0.49376 Tot: +0.03109 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 98 G: -1058.990492946762060 |grad|_K: 4.460e-08 alpha: 3.290e-01 linmin: 1.101e-03 t[s]: 557.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767614 of unit cell: Completed after 8 iterations at t[s]: 557.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767603 of unit cell: Completed after 4 iterations at t[s]: 558.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610621 magneticMoment: [ Abs: 0.49257 Tot: +0.03030 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 99 G: -1058.990493032453514 |grad|_K: 5.778e-08 alpha: 1.684e-01 linmin: 1.015e-03 t[s]: 559.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767600 of unit cell: Completed after 3 iterations at t[s]: 560.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767599 of unit cell: Completed after 0 iterations at t[s]: 560.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49021 Tot: +0.02886 ] - SubspaceRotationAdjust: set factor to 0.166 -ElecMinimize: Iter: 100 G: -1058.990493255521415 |grad|_K: 4.193e-08 alpha: 2.019e-01 linmin: -1.095e-03 t[s]: 561.56 -ElecMinimize: None of the convergence criteria satisfied after 100 iterations. -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.200e-04 -Single-point solvation energy estimate, DeltaG = -0.062010596103164 - -Computing DFT-D3 correction: -# coordination-number C 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 5.917 5.981 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.778 16.735 16.625 13.885 11.129 16.778 16.735 16.625 13.885 12.003 16.778 16.735 16.625 13.885 11.130 16.778 16.735 16.625 13.885 -# coordination-number N 0.927 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.20 -EvdW_6 = -0.120307 -EvdW_8 = -0.212388 - -# Ionic positions in cartesian coordinates: -ion C 15.516924000000003 8.971564000000003 29.481543000000002 1 -ion C 6.488065000000001 0.181361000000000 23.691129000000000 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342517000000004 8.971586000000002 29.211711000000012 1 -ion C 0.313658000000000 0.181361000000000 23.421311000000003 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.436398000000002 3.620570000000000 29.211701000000005 1 -ion C 9.568610000000000 5.532394000000000 23.960954000000005 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.261955000000000 3.620568000000000 28.941891999999999 1 -ion C 3.394203000000001 5.532394000000000 23.691130000000005 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.174400000000000 0.000001000000000 30.996452000000009 1 -ion Hf 12.551139000000001 7.256820000000001 26.543905000000002 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.000002000000000 0.000003000000000 30.726629000000006 1 -ion Hf 6.376730000000000 7.256823000000001 26.274084000000002 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.254951999999999 5.351033000000001 31.266273000000005 1 -ion Hf 9.470594000000002 1.905795000000000 26.274069000000008 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429351000000002 5.351028000000001 31.536115000000006 1 -ion Hf 3.296185000000000 1.905795000000000 26.004261000000003 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.254951999999999 5.351033000000001 35.914999000000009 1 - -# Forces in Cartesian coordinates: -force C -0.000618119350584 -0.000355549669317 0.012232860886169 1 -force C -0.000069746582223 0.000157934262808 -0.000110926769601 1 -force C 0.000352727494477 0.000204452606494 -0.004381987836349 0 -force C 0.000172893463230 0.000099738844393 -0.004258042386698 0 -force C -0.001099120536262 -0.000605103541862 0.023612113609450 0 -force C 0.000313351282455 0.009280009598958 0.003550903720212 1 -force C 0.000068769076946 0.000040993219247 -0.000064369158868 1 -force C 0.000100640469312 0.000226343440568 -0.004404676822968 0 -force C 0.000181805465454 -0.000033021179452 -0.004144351536671 0 -force C -0.001004378643036 -0.000580598071818 0.023601798348915 0 -force C 0.008170553302298 -0.004364965853151 0.003551939061255 1 -force C -0.000053032544882 -0.000034378559779 -0.000746436679529 1 -force C 0.000245441260374 -0.000025952909777 -0.004405794628706 0 -force C 0.000062274793440 0.000174500210454 -0.004144181289843 0 -force C -0.001027216908934 -0.000594176196882 0.023657659600086 0 -force C -0.009140167198299 -0.005281544111659 0.003675204096403 1 -force C 0.000099482528122 -0.000142918900868 -0.000113747323025 1 -force C 0.000199997507952 0.000115076518976 -0.004307926962999 0 -force C 0.000286719193641 0.000166236063523 -0.004131570779707 0 -force C -0.001072707801202 -0.000650276888384 0.023612208577863 0 -force Hf -0.008677296134469 0.004750748091174 0.004927050771498 1 -force Hf -0.002267644116505 -0.001312386614925 0.005201654772560 1 -force Hf 0.000549594512183 0.000317011184572 -0.004964349437576 0 -force Hf -0.000399040117213 -0.000182115365094 0.012324833906026 0 -force Hf 0.001065319871590 0.000614364973468 -0.023591689039734 0 -force Hf 0.007383514540239 0.004325284807882 0.006135310180636 1 -force Hf 0.001814846832393 -0.001317873949962 0.005334470830157 1 -force Hf 0.000599728663105 -0.000205347895411 -0.004024841419198 0 -force Hf -0.000328291200457 -0.000189112691695 0.012370864948703 0 -force Hf 0.001313095320390 0.000610628328611 -0.023671528622169 0 -force Hf 0.002633384710927 0.001382872352789 0.046021426731707 1 -force Hf -0.000229514082526 0.002235082180457 0.005323585997805 1 -force Hf 0.000122857730585 0.000624962230305 -0.004022042702908 0 -force Hf -0.000360190900535 -0.000208585431334 0.012378803947802 0 -force Hf 0.001183405580211 0.000832744543474 -0.023671018330077 0 -force Hf -0.000748548211815 -0.009897068242350 0.004719899542032 1 -force Hf -0.000141659611161 -0.000080490302061 0.004001770076493 1 -force Hf 0.000971387168908 0.000563743722086 -0.004024339872197 0 -force Hf -0.000356667501053 -0.000254106458886 0.012323706047773 0 -force Hf 0.001171659080614 0.000678614640634 -0.023388915760880 0 -force N -0.000629872938270 -0.000036854702241 -0.081218971533003 1 - -# Energy components: - A_diel = -0.5520817657706983 - Eewald = 38770.7949928904708941 - EH = 39738.1618029754172312 - Eloc = -79577.9549065649043769 - Enl = -270.1277374653776633 - EvdW = -0.3326955674138712 - Exc = -796.5618471953540620 - Exc_core = 594.6256479051780843 - KE = 421.1007285301809588 - MuShift = -0.0084208898122683 -------------------------------------- - Etot = -1120.8545171473820119 - TS = 0.0019585648597569 -------------------------------------- - F = -1120.8564757122417177 - muN = -61.8659824567202961 -------------------------------------- - G = -1058.9904932555214145 - -IonicMinimize: Iter: 0 G: -1058.990493255521415 |grad|_K: 1.377e-02 t[s]: 579.03 - -#--- Lowdin population analysis --- -# oxidation-state C -0.230 -0.230 -0.233 -0.209 -0.184 -0.231 -0.230 -0.233 -0.209 -0.185 -0.231 -0.228 -0.233 -0.209 -0.185 -0.232 -0.230 -0.233 -0.209 -0.184 -# magnetic-moments C -0.004 +0.000 -0.001 -0.001 -0.057 -0.002 +0.001 -0.001 -0.004 -0.051 -0.002 +0.000 -0.001 -0.004 +0.014 -0.001 +0.000 -0.001 -0.004 -0.057 -# oxidation-state Hf +0.613 +0.240 +0.244 +0.243 +0.118 +0.611 +0.242 +0.244 +0.243 +0.118 +0.014 +0.242 +0.244 +0.243 +0.118 +0.614 +0.251 +0.244 +0.243 +0.118 -# magnetic-moments Hf +0.058 +0.005 -0.000 -0.000 -0.003 +0.062 +0.004 -0.001 -0.000 -0.003 +0.045 +0.004 -0.001 +0.000 -0.003 +0.058 +0.001 -0.001 -0.000 +0.002 -# oxidation-state N -1.094 -# magnetic-moments N -0.027 - - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -Shifting auxilliary hamiltonian by -0.000059 to set nElectrons=325.610434 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767761 of unit cell: Completed after 29 iterations at t[s]: 581.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610434 magneticMoment: [ Abs: 0.49035 Tot: +0.02277 ] -ElecMinimize: Iter: 0 G: -1058.919194653596605 |grad|_K: 2.281e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.751940 of unit cell: Completed after 31 iterations at t[s]: 582.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.759645 of unit cell: Completed after 33 iterations at t[s]: 583.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.200275 magneticMoment: [ Abs: 0.49275 Tot: +0.09380 ] - SubspaceRotationAdjust: set factor to 0.0938 -ElecMinimize: Iter: 1 G: -1058.962174877629195 |grad|_K: 3.192e-05 alpha: 3.093e-01 linmin: 1.328e-02 t[s]: 584.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.776762 of unit cell: Completed after 38 iterations at t[s]: 585.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766893 of unit cell: Completed after 35 iterations at t[s]: 585.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543950 magneticMoment: [ Abs: 0.46630 Tot: +0.00561 ] - SubspaceRotationAdjust: set factor to 0.0801 -ElecMinimize: Iter: 2 G: -1058.990037584500442 |grad|_K: 9.218e-06 alpha: 8.127e-02 linmin: -1.144e-02 t[s]: 586.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 28 iterations at t[s]: 587.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769079 of unit cell: Completed after 23 iterations at t[s]: 587.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.689379 magneticMoment: [ Abs: 0.46265 Tot: -0.02187 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 3 G: -1058.993086033927057 |grad|_K: 5.118e-06 alpha: 9.481e-02 linmin: 1.778e-03 t[s]: 588.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769173 of unit cell: Completed after 23 iterations at t[s]: 589.53 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.844193e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769361 of unit cell: Completed after 26 iterations at t[s]: 590.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769366 of unit cell: Completed after 5 iterations at t[s]: 590.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.715607 magneticMoment: [ Abs: 0.46317 Tot: -0.01997 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 4 G: -1058.995625555351808 |grad|_K: 4.730e-06 alpha: 2.898e-01 linmin: 2.163e-05 t[s]: 591.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767359 of unit cell: Completed after 29 iterations at t[s]: 592.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768195 of unit cell: Completed after 26 iterations at t[s]: 593.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636460 magneticMoment: [ Abs: 0.46675 Tot: -0.00120 ] - SubspaceRotationAdjust: set factor to 0.0574 -ElecMinimize: Iter: 5 G: -1058.996995174066342 |grad|_K: 2.313e-06 alpha: 1.759e-01 linmin: 1.056e-04 t[s]: 594.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 24 iterations at t[s]: 594.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767473 of unit cell: Completed after 23 iterations at t[s]: 595.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591010 magneticMoment: [ Abs: 0.47034 Tot: +0.00967 ] - SubspaceRotationAdjust: set factor to 0.0495 -ElecMinimize: Iter: 6 G: -1058.997510802432089 |grad|_K: 2.151e-06 alpha: 2.765e-01 linmin: -2.483e-05 t[s]: 596.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767790 of unit cell: Completed after 21 iterations at t[s]: 596.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767783 of unit cell: Completed after 3 iterations at t[s]: 597.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609247 magneticMoment: [ Abs: 0.47340 Tot: +0.00875 ] - SubspaceRotationAdjust: set factor to 0.083 -ElecMinimize: Iter: 7 G: -1058.997947083234067 |grad|_K: 1.302e-06 alpha: 2.702e-01 linmin: 1.200e-04 t[s]: 598.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768141 of unit cell: Completed after 25 iterations at t[s]: 599.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768221 of unit cell: Completed after 14 iterations at t[s]: 599.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636445 magneticMoment: [ Abs: 0.47369 Tot: +0.00460 ] - SubspaceRotationAdjust: set factor to 0.0597 -ElecMinimize: Iter: 8 G: -1058.998141869586561 |grad|_K: 1.654e-06 alpha: 3.313e-01 linmin: 3.071e-04 t[s]: 600.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767862 of unit cell: Completed after 20 iterations at t[s]: 601.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767873 of unit cell: Completed after 3 iterations at t[s]: 601.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613359 magneticMoment: [ Abs: 0.47481 Tot: +0.00976 ] - SubspaceRotationAdjust: set factor to 0.0825 -ElecMinimize: Iter: 9 G: -1058.998444392064812 |grad|_K: 1.202e-06 alpha: 3.208e-01 linmin: 1.561e-05 t[s]: 603.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767628 of unit cell: Completed after 19 iterations at t[s]: 603.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767406 of unit cell: Completed after 18 iterations at t[s]: 604.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.582839 magneticMoment: [ Abs: 0.47712 Tot: +0.01669 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 10 G: -1058.998744994715253 |grad|_K: 1.879e-06 alpha: 6.005e-01 linmin: 9.331e-05 t[s]: 605.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 28 iterations at t[s]: 605.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767905 of unit cell: Completed after 27 iterations at t[s]: 606.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610424 magneticMoment: [ Abs: 0.47856 Tot: +0.01288 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1058.999002903339488 |grad|_K: 1.194e-06 alpha: 2.087e-01 linmin: -8.064e-05 t[s]: 607.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768028 of unit cell: Completed after 16 iterations at t[s]: 608.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768203 of unit cell: Completed after 17 iterations at t[s]: 608.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625307 magneticMoment: [ Abs: 0.48131 Tot: +0.01144 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 12 G: -1058.999259207004116 |grad|_K: 1.300e-06 alpha: 5.108e-01 linmin: 8.694e-06 t[s]: 609.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767581 of unit cell: Completed after 26 iterations at t[s]: 610.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767863 of unit cell: Completed after 24 iterations at t[s]: 611.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602368 magneticMoment: [ Abs: 0.48314 Tot: +0.01586 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 13 G: -1058.999426277687689 |grad|_K: 1.087e-06 alpha: 2.839e-01 linmin: -7.935e-06 t[s]: 612.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767846 of unit cell: Completed after 14 iterations at t[s]: 612.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767833 of unit cell: Completed after 13 iterations at t[s]: 613.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599237 magneticMoment: [ Abs: 0.48303 Tot: +0.01591 ] - SubspaceRotationAdjust: set factor to 0.0551 -ElecMinimize: Iter: 14 G: -1058.999627434507829 |grad|_K: 9.824e-07 alpha: 4.871e-01 linmin: -2.983e-07 t[s]: 614.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768287 of unit cell: Completed after 24 iterations at t[s]: 615.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768136 of unit cell: Completed after 19 iterations at t[s]: 615.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617536 magneticMoment: [ Abs: 0.48249 Tot: +0.01218 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 15 G: -1058.999736168354957 |grad|_K: 8.394e-07 alpha: 3.224e-01 linmin: 4.792e-06 t[s]: 616.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768056 of unit cell: Completed after 14 iterations at t[s]: 617.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768034 of unit cell: Completed after 11 iterations at t[s]: 617.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611134 magneticMoment: [ Abs: 0.48296 Tot: +0.01263 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 16 G: -1058.999836732320546 |grad|_K: 6.183e-07 alpha: 4.094e-01 linmin: 3.740e-06 t[s]: 618.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767931 of unit cell: Completed after 18 iterations at t[s]: 619.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767919 of unit cell: Completed after 5 iterations at t[s]: 620.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.604743 magneticMoment: [ Abs: 0.48331 Tot: +0.01309 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 17 G: -1058.999897772117947 |grad|_K: 5.372e-07 alpha: 4.576e-01 linmin: -4.954e-05 t[s]: 621.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768129 of unit cell: Completed after 19 iterations at t[s]: 621.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768076 of unit cell: Completed after 14 iterations at t[s]: 622.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615613 magneticMoment: [ Abs: 0.48273 Tot: +0.01046 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1058.999932364297820 |grad|_K: 4.253e-07 alpha: 3.408e-01 linmin: 7.488e-05 t[s]: 623.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768048 of unit cell: Completed after 11 iterations at t[s]: 623.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 3 iterations at t[s]: 624.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615027 magneticMoment: [ Abs: 0.48185 Tot: +0.00964 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 19 G: -1058.999961973434438 |grad|_K: 3.141e-07 alpha: 4.713e-01 linmin: -7.430e-05 t[s]: 625.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767938 of unit cell: Completed after 15 iterations at t[s]: 626.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767937 of unit cell: Completed after 0 iterations at t[s]: 626.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610118 magneticMoment: [ Abs: 0.48141 Tot: +0.00990 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 20 G: -1058.999978538354526 |grad|_K: 2.991e-07 alpha: 4.785e-01 linmin: -4.021e-04 t[s]: 627.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768031 of unit cell: Completed after 15 iterations at t[s]: 628.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768005 of unit cell: Completed after 8 iterations at t[s]: 628.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.615342 magneticMoment: [ Abs: 0.48095 Tot: +0.00848 ] - SubspaceRotationAdjust: set factor to 0.0344 -ElecMinimize: Iter: 21 G: -1058.999989644308243 |grad|_K: 1.938e-07 alpha: 3.478e-01 linmin: 1.516e-04 t[s]: 630.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768008 of unit cell: Completed after 4 iterations at t[s]: 630.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768009 of unit cell: Completed after 3 iterations at t[s]: 631.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616449 magneticMoment: [ Abs: 0.48072 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 22 G: -1058.999996766194727 |grad|_K: 1.452e-07 alpha: 5.458e-01 linmin: -1.891e-04 t[s]: 632.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767961 of unit cell: Completed after 11 iterations at t[s]: 632.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767971 of unit cell: Completed after 5 iterations at t[s]: 633.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.614559 magneticMoment: [ Abs: 0.48056 Tot: +0.00782 ] - SubspaceRotationAdjust: set factor to 0.0356 -ElecMinimize: Iter: 23 G: -1058.999999926329565 |grad|_K: 1.282e-07 alpha: 4.315e-01 linmin: 2.094e-04 t[s]: 634.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 9 iterations at t[s]: 635.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 635.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616827 magneticMoment: [ Abs: 0.48023 Tot: +0.00698 ] - SubspaceRotationAdjust: set factor to 0.0349 -ElecMinimize: Iter: 24 G: -1059.000002311585376 |grad|_K: 9.172e-08 alpha: 4.195e-01 linmin: -2.744e-04 t[s]: 636.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768011 of unit cell: Completed after 3 iterations at t[s]: 637.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 637.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617717 magneticMoment: [ Abs: 0.48007 Tot: +0.00643 ] - SubspaceRotationAdjust: set factor to 0.0424 -ElecMinimize: Iter: 25 G: -1059.000003960250069 |grad|_K: 7.236e-08 alpha: 5.514e-01 linmin: -9.775e-04 t[s]: 638.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 4 iterations at t[s]: 639.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768002 of unit cell: Completed after 0 iterations at t[s]: 640.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617099 magneticMoment: [ Abs: 0.48006 Tot: +0.00616 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 26 G: -1059.000005123580195 |grad|_K: 6.076e-08 alpha: 6.170e-01 linmin: -6.939e-04 t[s]: 641.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767995 of unit cell: Completed after 8 iterations at t[s]: 641.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767996 of unit cell: Completed after 0 iterations at t[s]: 642.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.616844 magneticMoment: [ Abs: 0.48008 Tot: +0.00587 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 27 G: -1059.000005791583135 |grad|_K: 7.312e-08 alpha: 5.203e-01 linmin: -1.291e-03 t[s]: 643.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768037 of unit cell: Completed after 11 iterations at t[s]: 643.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 8 iterations at t[s]: 644.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618169 magneticMoment: [ Abs: 0.48004 Tot: +0.00532 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 28 G: -1059.000006267325716 |grad|_K: 5.935e-08 alpha: 2.504e-01 linmin: 7.426e-04 t[s]: 645.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768018 of unit cell: Completed after 0 iterations at t[s]: 646.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 3 iterations at t[s]: 646.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618552 magneticMoment: [ Abs: 0.48006 Tot: +0.00468 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 29 G: -1059.000006848246585 |grad|_K: 5.584e-08 alpha: 5.370e-01 linmin: 1.356e-03 t[s]: 647.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767999 of unit cell: Completed after 8 iterations at t[s]: 648.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768007 of unit cell: Completed after 3 iterations at t[s]: 648.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.617724 magneticMoment: [ Abs: 0.48014 Tot: +0.00443 ] - SubspaceRotationAdjust: set factor to 0.043 -ElecMinimize: Iter: 30 G: -1059.000007192404837 |grad|_K: 5.110e-08 alpha: 3.467e-01 linmin: 1.109e-03 t[s]: 649.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 3 iterations at t[s]: 650.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768016 of unit cell: Completed after 0 iterations at t[s]: 651.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618369 magneticMoment: [ Abs: 0.48021 Tot: +0.00383 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 31 G: -1059.000007522621218 |grad|_K: 3.712e-08 alpha: 3.835e-01 linmin: -1.125e-03 t[s]: 652.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768030 of unit cell: Completed after 5 iterations at t[s]: 652.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 2 iterations at t[s]: 653.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619044 magneticMoment: [ Abs: 0.48025 Tot: +0.00343 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 32 G: -1059.000007650340194 |grad|_K: 3.881e-08 alpha: 3.025e-01 linmin: -1.978e-03 t[s]: 654.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768022 of unit cell: Completed after 2 iterations at t[s]: 654.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 655.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618656 magneticMoment: [ Abs: 0.48036 Tot: +0.00302 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 33 G: -1059.000007850552947 |grad|_K: 3.589e-08 alpha: 3.536e-01 linmin: -6.707e-04 t[s]: 656.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768003 of unit cell: Completed after 8 iterations at t[s]: 657.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768014 of unit cell: Completed after 4 iterations at t[s]: 657.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618228 magneticMoment: [ Abs: 0.48043 Tot: +0.00290 ] - SubspaceRotationAdjust: set factor to 0.0624 -ElecMinimize: Iter: 34 G: -1059.000007884771776 |grad|_K: 4.356e-08 alpha: 1.379e-01 linmin: 2.724e-03 t[s]: 658.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768013 of unit cell: Completed after 0 iterations at t[s]: 659.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768012 of unit cell: Completed after 0 iterations at t[s]: 659.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618160 magneticMoment: [ Abs: 0.48056 Tot: +0.00236 ] - SubspaceRotationAdjust: set factor to 0.0586 -ElecMinimize: Iter: 35 G: -1059.000008003784842 |grad|_K: 3.671e-08 alpha: 2.236e-01 linmin: 9.326e-06 t[s]: 661.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768023 of unit cell: Completed after 4 iterations at t[s]: 661.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768021 of unit cell: Completed after 0 iterations at t[s]: 662.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618746 magneticMoment: [ Abs: 0.48064 Tot: +0.00185 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 36 G: -1059.000008094681334 |grad|_K: 2.675e-08 alpha: 1.920e-01 linmin: 1.185e-03 t[s]: 663.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768024 of unit cell: Completed after 0 iterations at t[s]: 663.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768027 of unit cell: Completed after 4 iterations at t[s]: 664.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48081 Tot: +0.00113 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 37 G: -1059.000008128662330 |grad|_K: 3.598e-08 alpha: 4.636e-01 linmin: 7.706e-03 t[s]: 665.41 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.185e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.912 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 5.917 5.979 5.956 5.940 2.985 -# coordination-number Hf 11.130 16.761 16.730 16.624 13.885 11.129 16.760 16.732 16.624 13.885 12.007 16.760 16.732 16.624 13.885 11.130 16.778 16.732 16.624 13.885 -# coordination-number N 0.973 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.16 -EvdW_6 = -0.120296 -EvdW_8 = -0.212353 -IonicMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -0.984225 gdotd/gdotd0: 0.966427 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 -Shifting auxilliary hamiltonian by -0.000100 to set nElectrons=325.619165 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768182 of unit cell: Completed after 34 iterations at t[s]: 671.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619165 magneticMoment: [ Abs: 0.48416 Tot: -0.00752 ] -ElecMinimize: Iter: 0 G: -1058.689565137243562 |grad|_K: 4.396e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.755541 of unit cell: Completed after 33 iterations at t[s]: 673.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.762363 of unit cell: Completed after 33 iterations at t[s]: 673.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.275146 magneticMoment: [ Abs: 0.48325 Tot: +0.05578 ] - SubspaceRotationAdjust: set factor to 0.0412 -ElecMinimize: Iter: 1 G: -1058.963376561774794 |grad|_K: 2.010e-05 alpha: 4.199e-01 linmin: 9.257e-03 t[s]: 674.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773984 of unit cell: Completed after 36 iterations at t[s]: 675.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769000 of unit cell: Completed after 33 iterations at t[s]: 676.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638928 magneticMoment: [ Abs: 0.46577 Tot: -0.03117 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 2 G: -1058.993711108084881 |grad|_K: 7.122e-06 alpha: 1.983e-01 linmin: -5.546e-03 t[s]: 677.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769179 of unit cell: Completed after 24 iterations at t[s]: 677.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769436 of unit cell: Completed after 26 iterations at t[s]: 678.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.674180 magneticMoment: [ Abs: 0.46118 Tot: -0.03787 ] - SubspaceRotationAdjust: set factor to 0.0347 -ElecMinimize: Iter: 3 G: -1059.002735488372991 |grad|_K: 4.552e-06 alpha: 4.847e-01 linmin: -4.134e-05 t[s]: 679.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767925 of unit cell: Completed after 28 iterations at t[s]: 679.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768191 of unit cell: Completed after 23 iterations at t[s]: 680.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592284 magneticMoment: [ Abs: 0.46327 Tot: -0.01985 ] - SubspaceRotationAdjust: set factor to 0.0301 -ElecMinimize: Iter: 4 G: -1059.005659101520905 |grad|_K: 2.953e-06 alpha: 4.048e-01 linmin: -1.845e-04 t[s]: 681.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768380 of unit cell: Completed after 20 iterations at t[s]: 682.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768439 of unit cell: Completed after 17 iterations at t[s]: 682.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607395 magneticMoment: [ Abs: 0.46762 Tot: -0.01975 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 5 G: -1059.007278450426384 |grad|_K: 2.104e-06 alpha: 5.311e-01 linmin: -8.443e-06 t[s]: 683.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768726 of unit cell: Completed after 25 iterations at t[s]: 684.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 19 iterations at t[s]: 684.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633153 magneticMoment: [ Abs: 0.47048 Tot: -0.02251 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 6 G: -1059.008450857963226 |grad|_K: 2.421e-06 alpha: 7.593e-01 linmin: 8.726e-05 t[s]: 685.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767633 of unit cell: Completed after 27 iterations at t[s]: 686.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768038 of unit cell: Completed after 25 iterations at t[s]: 687.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580981 magneticMoment: [ Abs: 0.47348 Tot: -0.01079 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 7 G: -1059.009507364513865 |grad|_K: 2.512e-06 alpha: 5.186e-01 linmin: 2.215e-06 t[s]: 687.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768416 of unit cell: Completed after 22 iterations at t[s]: 688.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768589 of unit cell: Completed after 19 iterations at t[s]: 689.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.608920 magneticMoment: [ Abs: 0.47636 Tot: -0.01571 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 8 G: -1059.011186660070734 |grad|_K: 2.325e-06 alpha: 7.623e-01 linmin: -2.718e-05 t[s]: 690.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 26 iterations at t[s]: 690.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769298 of unit cell: Completed after 9 iterations at t[s]: 691.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.648520 magneticMoment: [ Abs: 0.48070 Tot: -0.02265 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 9 G: -1059.012690108007291 |grad|_K: 2.805e-06 alpha: 7.952e-01 linmin: -2.635e-05 t[s]: 692.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767742 of unit cell: Completed after 28 iterations at t[s]: 692.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768468 of unit cell: Completed after 26 iterations at t[s]: 693.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591980 magneticMoment: [ Abs: 0.48443 Tot: -0.01153 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 10 G: -1059.013911389934719 |grad|_K: 2.760e-06 alpha: 4.419e-01 linmin: -1.367e-05 t[s]: 694.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768960 of unit cell: Completed after 25 iterations at t[s]: 695.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 14 iterations at t[s]: 695.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.628461 magneticMoment: [ Abs: 0.48450 Tot: -0.02008 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 11 G: -1059.015332988791897 |grad|_K: 2.098e-06 alpha: 5.335e-01 linmin: -2.896e-05 t[s]: 696.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769208 of unit cell: Completed after 19 iterations at t[s]: 697.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 14 iterations at t[s]: 697.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.642475 magneticMoment: [ Abs: 0.48556 Tot: -0.02380 ] - SubspaceRotationAdjust: set factor to 0.0403 -ElecMinimize: Iter: 12 G: -1059.016391207547258 |grad|_K: 1.867e-06 alpha: 6.862e-01 linmin: -4.770e-06 t[s]: 698.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768492 of unit cell: Completed after 27 iterations at t[s]: 699.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768720 of unit cell: Completed after 22 iterations at t[s]: 700.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610531 magneticMoment: [ Abs: 0.48721 Tot: -0.01792 ] - SubspaceRotationAdjust: set factor to 0.0325 -ElecMinimize: Iter: 13 G: -1059.016981588767976 |grad|_K: 1.599e-06 alpha: 4.852e-01 linmin: -9.384e-07 t[s]: 701.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769056 of unit cell: Completed after 25 iterations at t[s]: 701.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769032 of unit cell: Completed after 8 iterations at t[s]: 702.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635013 magneticMoment: [ Abs: 0.48626 Tot: -0.02347 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 14 G: -1059.017382307682965 |grad|_K: 1.126e-06 alpha: 4.492e-01 linmin: 4.214e-06 t[s]: 703.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768966 of unit cell: Completed after 14 iterations at t[s]: 703.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768947 of unit cell: Completed after 9 iterations at t[s]: 704.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633968 magneticMoment: [ Abs: 0.48435 Tot: -0.02437 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.017635476491932 |grad|_K: 9.168e-07 alpha: 5.725e-01 linmin: -2.617e-05 t[s]: 705.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768763 of unit cell: Completed after 18 iterations at t[s]: 705.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768781 of unit cell: Completed after 8 iterations at t[s]: 706.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626594 magneticMoment: [ Abs: 0.48286 Tot: -0.02385 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 16 G: -1059.017787387371072 |grad|_K: 6.479e-07 alpha: 5.171e-01 linmin: -1.860e-05 t[s]: 707.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 18 iterations at t[s]: 708.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768893 of unit cell: Completed after 3 iterations at t[s]: 708.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635841 magneticMoment: [ Abs: 0.48185 Tot: -0.02626 ] - SubspaceRotationAdjust: set factor to 0.0235 -ElecMinimize: Iter: 17 G: -1059.017860096766071 |grad|_K: 4.490e-07 alpha: 4.960e-01 linmin: 3.501e-05 t[s]: 709.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768844 of unit cell: Completed after 11 iterations at t[s]: 710.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768843 of unit cell: Completed after 0 iterations at t[s]: 710.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633799 magneticMoment: [ Abs: 0.48134 Tot: -0.02631 ] - SubspaceRotationAdjust: set factor to 0.0251 -ElecMinimize: Iter: 18 G: -1059.017895230832892 |grad|_K: 3.238e-07 alpha: 5.001e-01 linmin: -1.507e-04 t[s]: 711.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 13 iterations at t[s]: 712.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 0 iterations at t[s]: 712.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631717 magneticMoment: [ Abs: 0.48078 Tot: -0.02634 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.017915183054129 |grad|_K: 2.375e-07 alpha: 5.424e-01 linmin: -7.421e-04 t[s]: 713.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 11 iterations at t[s]: 714.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768829 of unit cell: Completed after 0 iterations at t[s]: 715.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634123 magneticMoment: [ Abs: 0.48023 Tot: -0.02723 ] - SubspaceRotationAdjust: set factor to 0.0271 -ElecMinimize: Iter: 20 G: -1059.017926148697143 |grad|_K: 1.743e-07 alpha: 5.502e-01 linmin: -9.153e-05 t[s]: 716.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768823 of unit cell: Completed after 3 iterations at t[s]: 716.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 0 iterations at t[s]: 717.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633890 magneticMoment: [ Abs: 0.47996 Tot: -0.02762 ] - SubspaceRotationAdjust: set factor to 0.032 -ElecMinimize: Iter: 21 G: -1059.017932839838068 |grad|_K: 1.452e-07 alpha: 6.301e-01 linmin: -3.509e-04 t[s]: 718.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768792 of unit cell: Completed after 11 iterations at t[s]: 718.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768799 of unit cell: Completed after 3 iterations at t[s]: 719.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632457 magneticMoment: [ Abs: 0.47990 Tot: -0.02768 ] - SubspaceRotationAdjust: set factor to 0.034 -ElecMinimize: Iter: 22 G: -1059.017936373564908 |grad|_K: 1.336e-07 alpha: 4.824e-01 linmin: 1.822e-04 t[s]: 720.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 11 iterations at t[s]: 720.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 0 iterations at t[s]: 721.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634020 magneticMoment: [ Abs: 0.47981 Tot: -0.02846 ] - SubspaceRotationAdjust: set factor to 0.0372 -ElecMinimize: Iter: 23 G: -1059.017939816531452 |grad|_K: 1.218e-07 alpha: 5.492e-01 linmin: -1.922e-03 t[s]: 722.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 3 iterations at t[s]: 722.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768825 of unit cell: Completed after 0 iterations at t[s]: 723.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633974 magneticMoment: [ Abs: 0.47992 Tot: -0.02898 ] - SubspaceRotationAdjust: set factor to 0.0457 -ElecMinimize: Iter: 24 G: -1059.017942844774552 |grad|_K: 1.238e-07 alpha: 5.507e-01 linmin: -2.734e-04 t[s]: 724.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768785 of unit cell: Completed after 8 iterations at t[s]: 725.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768783 of unit cell: Completed after 0 iterations at t[s]: 725.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631101 magneticMoment: [ Abs: 0.48031 Tot: -0.02910 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 25 G: -1059.017945923418438 |grad|_K: 1.226e-07 alpha: 5.688e-01 linmin: 1.700e-04 t[s]: 726.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 3 iterations at t[s]: 727.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 0 iterations at t[s]: 727.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631265 magneticMoment: [ Abs: 0.48093 Tot: -0.02994 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 26 G: -1059.017948819941921 |grad|_K: 1.274e-07 alpha: 5.575e-01 linmin: -2.394e-06 t[s]: 728.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 11 iterations at t[s]: 729.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 3 iterations at t[s]: 729.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632866 magneticMoment: [ Abs: 0.48158 Tot: -0.03115 ] - SubspaceRotationAdjust: set factor to 0.0516 -ElecMinimize: Iter: 27 G: -1059.017951311013348 |grad|_K: 1.478e-07 alpha: 4.428e-01 linmin: 2.311e-04 t[s]: 730.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768771 of unit cell: Completed after 11 iterations at t[s]: 731.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768789 of unit cell: Completed after 8 iterations at t[s]: 731.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630794 magneticMoment: [ Abs: 0.48227 Tot: -0.03163 ] - SubspaceRotationAdjust: set factor to 0.0458 -ElecMinimize: Iter: 28 G: -1059.017953312757527 |grad|_K: 1.143e-07 alpha: 2.748e-01 linmin: 4.559e-05 t[s]: 732.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768786 of unit cell: Completed after 3 iterations at t[s]: 733.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 3 iterations at t[s]: 734.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630313 magneticMoment: [ Abs: 0.48304 Tot: -0.03274 ] - SubspaceRotationAdjust: set factor to 0.0537 -ElecMinimize: Iter: 29 G: -1059.017955477409942 |grad|_K: 9.782e-08 alpha: 4.725e-01 linmin: -2.438e-04 t[s]: 735.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 8 iterations at t[s]: 735.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 3 iterations at t[s]: 736.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632243 magneticMoment: [ Abs: 0.48364 Tot: -0.03398 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 30 G: -1059.017956765808322 |grad|_K: 9.209e-08 alpha: 3.820e-01 linmin: 4.216e-04 t[s]: 737.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768807 of unit cell: Completed after 4 iterations at t[s]: 737.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 738.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631553 magneticMoment: [ Abs: 0.48460 Tot: -0.03484 ] - SubspaceRotationAdjust: set factor to 0.0576 -ElecMinimize: Iter: 31 G: -1059.017958011494329 |grad|_K: 7.043e-08 alpha: 4.341e-01 linmin: -4.246e-04 t[s]: 739.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768784 of unit cell: Completed after 9 iterations at t[s]: 739.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768791 of unit cell: Completed after 3 iterations at t[s]: 740.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630595 magneticMoment: [ Abs: 0.48512 Tot: -0.03514 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 32 G: -1059.017958488570684 |grad|_K: 8.246e-08 alpha: 2.990e-01 linmin: -4.676e-04 t[s]: 741.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 6 iterations at t[s]: 741.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768803 of unit cell: Completed after 0 iterations at t[s]: 742.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631481 magneticMoment: [ Abs: 0.48569 Tot: -0.03605 ] - SubspaceRotationAdjust: set factor to 0.0613 -ElecMinimize: Iter: 33 G: -1059.017959096346203 |grad|_K: 5.726e-08 alpha: 2.500e-01 linmin: 2.904e-04 t[s]: 743.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 5 iterations at t[s]: 744.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768815 of unit cell: Completed after 0 iterations at t[s]: 744.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632367 magneticMoment: [ Abs: 0.48615 Tot: -0.03701 ] - SubspaceRotationAdjust: set factor to 0.0668 -ElecMinimize: Iter: 34 G: -1059.017959552032607 |grad|_K: 4.435e-08 alpha: 3.851e-01 linmin: -2.227e-03 t[s]: 745.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 1 iterations at t[s]: 746.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 746.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632354 magneticMoment: [ Abs: 0.48665 Tot: -0.03790 ] - SubspaceRotationAdjust: set factor to 0.0823 -ElecMinimize: Iter: 35 G: -1059.017959937621981 |grad|_K: 4.291e-08 alpha: 4.866e-01 linmin: -9.639e-04 t[s]: 747.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768794 of unit cell: Completed after 8 iterations at t[s]: 748.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768802 of unit cell: Completed after 2 iterations at t[s]: 748.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631614 magneticMoment: [ Abs: 0.48708 Tot: -0.03842 ] - SubspaceRotationAdjust: set factor to 0.0781 -ElecMinimize: Iter: 36 G: -1059.017960129948960 |grad|_K: 5.406e-08 alpha: 2.949e-01 linmin: 5.777e-04 t[s]: 749.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 750.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 750.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631882 magneticMoment: [ Abs: 0.48786 Tot: -0.03955 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.017960372751986 |grad|_K: 4.607e-08 alpha: 2.508e-01 linmin: -6.837e-05 t[s]: 751.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 5 iterations at t[s]: 752.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768816 of unit cell: Completed after 0 iterations at t[s]: 753.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632594 magneticMoment: [ Abs: 0.48840 Tot: -0.04046 ] - SubspaceRotationAdjust: set factor to 0.0898 -ElecMinimize: Iter: 38 G: -1059.017960525668968 |grad|_K: 5.850e-08 alpha: 2.003e-01 linmin: 1.716e-03 t[s]: 754.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768806 of unit cell: Completed after 3 iterations at t[s]: 754.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768808 of unit cell: Completed after 0 iterations at t[s]: 755.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632146 magneticMoment: [ Abs: 0.48910 Tot: -0.04144 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 39 G: -1059.017960666947602 |grad|_K: 3.729e-08 alpha: 1.481e-01 linmin: -4.518e-04 t[s]: 756.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768804 of unit cell: Completed after 0 iterations at t[s]: 756.67 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.442450e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768795 of unit cell: Completed after 3 iterations at t[s]: 757.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768800 of unit cell: Completed after 3 iterations at t[s]: 757.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631584 magneticMoment: [ Abs: 0.48978 Tot: -0.04251 ] - SubspaceRotationAdjust: set factor to 0.116 -ElecMinimize: Iter: 40 G: -1059.017960802391599 |grad|_K: 4.589e-08 alpha: 2.923e-01 linmin: 9.160e-04 t[s]: 758.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 4 iterations at t[s]: 759.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 2 iterations at t[s]: 759.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632394 magneticMoment: [ Abs: 0.49058 Tot: -0.04417 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 41 G: -1059.017960933295626 |grad|_K: 3.474e-08 alpha: 1.981e-01 linmin: 7.765e-04 t[s]: 760.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 761.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 1 iterations at t[s]: 762.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632854 magneticMoment: [ Abs: 0.49188 Tot: -0.04653 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 42 G: -1059.017961082709689 |grad|_K: 3.358e-08 alpha: 4.232e-01 linmin: 1.010e-03 t[s]: 763.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768812 of unit cell: Completed after 3 iterations at t[s]: 763.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768813 of unit cell: Completed after 0 iterations at t[s]: 764.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632585 magneticMoment: [ Abs: 0.49318 Tot: -0.04851 ] - SubspaceRotationAdjust: set factor to 0.15 -ElecMinimize: Iter: 43 G: -1059.017961202088827 |grad|_K: 3.127e-08 alpha: 3.416e-01 linmin: -3.571e-04 t[s]: 765.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 3 iterations at t[s]: 765.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768805 of unit cell: Completed after 0 iterations at t[s]: 766.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632072 magneticMoment: [ Abs: 0.49461 Tot: -0.05066 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 44 G: -1059.017961324509088 |grad|_K: 3.617e-08 alpha: 3.495e-01 linmin: 3.050e-04 t[s]: 767.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768822 of unit cell: Completed after 3 iterations at t[s]: 767.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 0 iterations at t[s]: 768.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632892 magneticMoment: [ Abs: 0.49618 Tot: -0.05332 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 45 G: -1059.017961437307576 |grad|_K: 4.243e-08 alpha: 2.449e-01 linmin: 2.382e-03 t[s]: 769.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768809 of unit cell: Completed after 3 iterations at t[s]: 770.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 770.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632564 magneticMoment: [ Abs: 0.49783 Tot: -0.05592 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 46 G: -1059.017961520808967 |grad|_K: 3.608e-08 alpha: 1.745e-01 linmin: 2.421e-05 t[s]: 771.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768814 of unit cell: Completed after 0 iterations at t[s]: 772.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768818 of unit cell: Completed after 2 iterations at t[s]: 772.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633080 magneticMoment: [ Abs: 0.50096 Tot: -0.06078 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 47 G: -1059.017961659112416 |grad|_K: 3.533e-08 alpha: 3.879e-01 linmin: 2.261e-03 t[s]: 773.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 2 iterations at t[s]: 774.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768819 of unit cell: Completed after 0 iterations at t[s]: 775.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633223 magneticMoment: [ Abs: 0.50465 Tot: -0.06607 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 48 G: -1059.017961811669693 |grad|_K: 3.694e-08 alpha: 4.161e-01 linmin: -6.766e-04 t[s]: 776.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 2 iterations at t[s]: 776.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 0 iterations at t[s]: 777.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633365 magneticMoment: [ Abs: 0.50851 Tot: -0.07145 ] - SubspaceRotationAdjust: set factor to 0.148 -ElecMinimize: Iter: 49 G: -1059.017961988343586 |grad|_K: 3.865e-08 alpha: 3.598e-01 linmin: -6.712e-04 t[s]: 778.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768810 of unit cell: Completed after 3 iterations at t[s]: 778.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768811 of unit cell: Completed after 0 iterations at t[s]: 779.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632806 magneticMoment: [ Abs: 0.51244 Tot: -0.07670 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 50 G: -1059.017962155576470 |grad|_K: 5.313e-08 alpha: 3.122e-01 linmin: -4.656e-04 t[s]: 780.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768833 of unit cell: Completed after 8 iterations at t[s]: 781.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768824 of unit cell: Completed after 3 iterations at t[s]: 781.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633762 magneticMoment: [ Abs: 0.51710 Tot: -0.08314 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 51 G: -1059.017962356576845 |grad|_K: 5.033e-08 alpha: 1.835e-01 linmin: 8.604e-04 t[s]: 782.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768826 of unit cell: Completed after 0 iterations at t[s]: 783.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768828 of unit cell: Completed after 2 iterations at t[s]: 783.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634118 magneticMoment: [ Abs: 0.52582 Tot: -0.09419 ] - SubspaceRotationAdjust: set factor to 0.138 -ElecMinimize: Iter: 52 G: -1059.017962615525676 |grad|_K: 5.401e-08 alpha: 3.484e-01 linmin: 4.194e-04 t[s]: 784.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768817 of unit cell: Completed after 8 iterations at t[s]: 785.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768821 of unit cell: Completed after 3 iterations at t[s]: 786.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633756 magneticMoment: [ Abs: 0.53190 Tot: -0.10122 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 53 G: -1059.017962771945122 |grad|_K: 8.263e-08 alpha: 1.927e-01 linmin: 4.441e-04 t[s]: 787.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 7 iterations at t[s]: 787.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768840 of unit cell: Completed after 3 iterations at t[s]: 788.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635044 magneticMoment: [ Abs: 0.54211 Tot: -0.11273 ] - SubspaceRotationAdjust: set factor to 0.118 -ElecMinimize: Iter: 54 G: -1059.017963047924923 |grad|_K: 5.529e-08 alpha: 1.285e-01 linmin: 6.150e-05 t[s]: 789.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768847 of unit cell: Completed after 0 iterations at t[s]: 789.90 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.853738e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768863 of unit cell: Completed after 8 iterations at t[s]: 790.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768856 of unit cell: Completed after 0 iterations at t[s]: 791.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636216 magneticMoment: [ Abs: 0.55269 Tot: -0.12418 ] - SubspaceRotationAdjust: set factor to 0.0809 -ElecMinimize: Iter: 55 G: -1059.017963373589282 |grad|_K: 1.008e-07 alpha: 2.826e-01 linmin: 1.592e-03 t[s]: 792.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768848 of unit cell: Completed after 9 iterations at t[s]: 792.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768851 of unit cell: Completed after 4 iterations at t[s]: 793.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635974 magneticMoment: [ Abs: 0.56262 Tot: -0.13448 ] - SubspaceRotationAdjust: set factor to 0.09 -ElecMinimize: Iter: 56 G: -1059.017963542030884 |grad|_K: 6.194e-08 alpha: 7.928e-02 linmin: 6.589e-04 t[s]: 794.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768849 of unit cell: Completed after 0 iterations at t[s]: 794.89 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.378522e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768846 of unit cell: Completed after 2 iterations at t[s]: 795.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768845 of unit cell: Completed after 0 iterations at t[s]: 796.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635643 magneticMoment: [ Abs: 0.57865 Tot: -0.15094 ] - SubspaceRotationAdjust: set factor to 0.0946 -ElecMinimize: Iter: 57 G: -1059.017963951777574 |grad|_K: 6.025e-08 alpha: 3.354e-01 linmin: -3.874e-04 t[s]: 797.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 3 iterations at t[s]: 797.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768850 of unit cell: Completed after 0 iterations at t[s]: 798.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636088 magneticMoment: [ Abs: 0.59379 Tot: -0.16643 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 58 G: -1059.017964390575571 |grad|_K: 5.862e-08 alpha: 3.294e-01 linmin: -2.962e-04 t[s]: 799.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 8 iterations at t[s]: 799.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768870 of unit cell: Completed after 0 iterations at t[s]: 800.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637376 magneticMoment: [ Abs: 0.60611 Tot: -0.17901 ] - SubspaceRotationAdjust: set factor to 0.0931 -ElecMinimize: Iter: 59 G: -1059.017964743259881 |grad|_K: 8.662e-08 alpha: 2.759e-01 linmin: 9.796e-04 t[s]: 801.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768872 of unit cell: Completed after 4 iterations at t[s]: 802.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 3 iterations at t[s]: 802.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637337 magneticMoment: [ Abs: 0.62010 Tot: -0.19274 ] - SubspaceRotationAdjust: set factor to 0.123 -ElecMinimize: Iter: 60 G: -1059.017965043314916 |grad|_K: 6.581e-08 alpha: 1.430e-01 linmin: 1.093e-04 t[s]: 803.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768864 of unit cell: Completed after 4 iterations at t[s]: 804.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768862 of unit cell: Completed after 0 iterations at t[s]: 804.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636815 magneticMoment: [ Abs: 0.63300 Tot: -0.20511 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 61 G: -1059.017965394108387 |grad|_K: 6.108e-08 alpha: 2.272e-01 linmin: -8.730e-04 t[s]: 805.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768867 of unit cell: Completed after 2 iterations at t[s]: 806.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768869 of unit cell: Completed after 0 iterations at t[s]: 807.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637279 magneticMoment: [ Abs: 0.64710 Tot: -0.21872 ] - SubspaceRotationAdjust: set factor to 0.156 -ElecMinimize: Iter: 62 G: -1059.017965819101164 |grad|_K: 6.435e-08 alpha: 2.852e-01 linmin: -7.028e-04 t[s]: 808.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768901 of unit cell: Completed after 8 iterations at t[s]: 808.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768887 of unit cell: Completed after 4 iterations at t[s]: 809.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638500 magneticMoment: [ Abs: 0.65633 Tot: -0.22779 ] - SubspaceRotationAdjust: set factor to 0.137 -ElecMinimize: Iter: 63 G: -1059.017966105650885 |grad|_K: 7.632e-08 alpha: 1.675e-01 linmin: 8.699e-04 t[s]: 810.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 810.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768885 of unit cell: Completed after 0 iterations at t[s]: 811.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638395 magneticMoment: [ Abs: 0.66963 Tot: -0.24024 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 64 G: -1059.017966421176197 |grad|_K: 7.655e-08 alpha: 1.733e-01 linmin: 5.136e-06 t[s]: 812.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768859 of unit cell: Completed after 8 iterations at t[s]: 813.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 5 iterations at t[s]: 813.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637719 magneticMoment: [ Abs: 0.67459 Tot: -0.24465 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 65 G: -1059.017966478455037 |grad|_K: 7.565e-08 alpha: 6.487e-02 linmin: 9.984e-04 t[s]: 814.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768874 of unit cell: Completed after 0 iterations at t[s]: 815.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768875 of unit cell: Completed after 3 iterations at t[s]: 815.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637697 magneticMoment: [ Abs: 0.68645 Tot: -0.25538 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 66 G: -1059.017966703907859 |grad|_K: 7.176e-08 alpha: 1.562e-01 linmin: 4.013e-04 t[s]: 816.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768898 of unit cell: Completed after 8 iterations at t[s]: 817.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768886 of unit cell: Completed after 4 iterations at t[s]: 818.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638431 magneticMoment: [ Abs: 0.69188 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 67 G: -1059.017966817355955 |grad|_K: 6.324e-08 alpha: 7.706e-02 linmin: 6.958e-04 t[s]: 819.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 2 iterations at t[s]: 819.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768892 of unit cell: Completed after 0 iterations at t[s]: 820.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638805 magneticMoment: [ Abs: 0.69869 Tot: -0.26627 ] - SubspaceRotationAdjust: set factor to 0.167 -ElecMinimize: Iter: 68 G: -1059.017966992810898 |grad|_K: 5.289e-08 alpha: 1.221e-01 linmin: -2.178e-03 t[s]: 821.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 4 iterations at t[s]: 821.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768890 of unit cell: Completed after 0 iterations at t[s]: 822.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638600 magneticMoment: [ Abs: 0.70310 Tot: -0.26985 ] - SubspaceRotationAdjust: set factor to 0.195 -ElecMinimize: Iter: 69 G: -1059.017967122448226 |grad|_K: 5.075e-08 alpha: 1.119e-01 linmin: -1.784e-03 t[s]: 823.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768878 of unit cell: Completed after 7 iterations at t[s]: 824.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768883 of unit cell: Completed after 1 iterations at t[s]: 824.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638137 magneticMoment: [ Abs: 0.70527 Tot: -0.27148 ] - SubspaceRotationAdjust: set factor to 0.128 -ElecMinimize: Iter: 70 G: -1059.017967177776200 |grad|_K: 7.869e-08 alpha: 6.243e-02 linmin: 2.006e-03 t[s]: 825.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768881 of unit cell: Completed after 0 iterations at t[s]: 826.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768882 of unit cell: Completed after 0 iterations at t[s]: 826.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70966 Tot: -0.27497 ] - SubspaceRotationAdjust: set factor to 0.0995 -ElecMinimize: Iter: 71 G: -1059.017967263422861 |grad|_K: 6.736e-08 alpha: 5.206e-02 linmin: 1.180e-06 t[s]: 828.04 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.240e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.901 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.917 5.977 5.956 5.940 2.985 5.914 5.977 5.956 5.940 2.985 -# coordination-number Hf 11.128 16.726 16.719 16.624 13.885 11.126 16.720 16.724 16.624 13.885 11.970 16.720 16.724 16.624 13.885 11.128 16.779 16.724 16.624 13.885 -# coordination-number N 1.027 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.12 -EvdW_6 = -0.120274 -EvdW_8 = -0.212287 - -# Ionic positions in cartesian coordinates: -ion C 15.515069641948251 8.970497350992051 29.518241582658508 1 -ion C 6.487855760253332 0.181834802788424 23.690796219691197 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343457053847366 8.999426028796876 29.222363711160646 1 -ion C 0.313864307230839 0.181483979657740 23.421117892523405 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.460909659906896 3.607475102440546 29.222356817183769 1 -ion C 9.568450902365356 5.532290864320664 23.958714689961415 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.234534498405104 3.604723367665023 28.952917612289209 1 -ion C 3.394501447584366 5.531965243297395 23.690788758030930 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.148368111596595 0.014253244273522 31.011233152314496 1 -ion Hf 12.544336067650487 7.252882840155226 26.559509964317684 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.022152543620716 0.012978854423647 30.745034930541912 1 -ion Hf 6.382174540497179 7.252869378150114 26.290087412490475 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262852154132782 5.355181617058370 31.404337280195129 1 -ion Hf 9.469905457752423 1.912500246541372 26.290039757993419 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427105355364558 5.321336795272951 31.550274698626104 1 -ion Hf 3.295760021166517 1.905553529093818 26.016266310229486 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253062381185192 5.350922435893279 35.671342085400994 1 - -# Forces in Cartesian coordinates: -force C -0.000333021140417 -0.000181139008312 0.011011746855291 1 -force C 0.000392816856583 -0.000284488632686 0.001630616385865 1 -force C 0.000271980593718 0.000158373784347 -0.004279757121790 0 -force C 0.000173124532306 0.000099547246376 -0.004276884329135 0 -force C -0.000972131406494 -0.000618807036135 0.022969588536894 0 -force C -0.000054415932264 0.004299284865123 0.005140866661383 1 -force C -0.000522310844280 -0.000297440771023 0.001650630159685 1 -force C 0.000174962883083 0.000182575831860 -0.004308264973172 0 -force C 0.000180250936065 -0.000034301863837 -0.004188780388462 0 -force C -0.001062131338332 -0.000614114661840 0.022979080460615 0 -force C 0.003692825689674 -0.002190124855580 0.005060868200120 1 -force C -0.000164349642911 -0.000097492859297 0.002380846667652 1 -force C 0.000244077713827 0.000059810178051 -0.004310784707399 0 -force C 0.000060928217895 0.000173839365031 -0.004188628912667 0 -force C -0.000993591806936 -0.000574169282399 0.022861531056911 0 -force C -0.003898335536890 -0.002209450466784 0.005739838368316 1 -force C -0.000047774071816 0.000479137029067 0.001623561632319 1 -force C 0.000188135054856 0.000107422035209 -0.004059131331748 0 -force C 0.000286400687360 0.000165740224502 -0.004164487720784 0 -force C -0.001022523000228 -0.000532897197694 0.022970290633261 0 -force Hf -0.004482227848476 0.002556733425517 0.005146576101904 1 -force Hf -0.002106723629105 -0.001184182371641 0.005098558431441 1 -force Hf 0.000500947654171 0.000288640690899 -0.003711094580987 0 -force Hf -0.000419782266725 -0.000163574182936 0.011951598557203 0 -force Hf 0.001043301963265 0.000602051687597 -0.023964229238374 0 -force Hf 0.003643428570588 0.002002232877767 0.005768280235032 1 -force Hf 0.001790074397450 -0.001364602720385 0.005762573297575 1 -force Hf 0.000586671086108 0.000108502995161 -0.003928856142064 0 -force Hf -0.000319003659351 -0.000183520111188 0.012016368083213 0 -force Hf 0.001382566318848 0.000608308516062 -0.024050508977171 0 -force Hf 0.000828911556595 0.000587982848391 0.031863841626191 1 -force Hf -0.000294826695104 0.002223210489691 0.005737941975639 1 -force Hf 0.000388746052226 0.000457845873512 -0.003924684493687 0 -force Hf -0.000398725782005 -0.000230969619839 0.012131192773677 0 -force Hf 0.001216921455712 0.000893999370782 -0.024050920779575 0 -force Hf 0.000127081292041 -0.005100689758196 0.005115043729393 1 -force Hf -0.000006456485181 -0.000022901063668 0.000451516392931 1 -force Hf 0.000694907190487 0.000404085415388 -0.003942131592550 0 -force Hf -0.000349778022070 -0.000281262100878 0.011948721548405 0 -force Hf 0.001184541268133 0.000685839528306 -0.023693151792021 0 -force N -0.000081574823352 -0.000179614619305 -0.079078764491498 1 - -# Energy components: - A_diel = -0.5707683957829115 - Eewald = 38756.7710350306733744 - EH = 39732.6852943400299409 - Eloc = -79558.4555548908829223 - Enl = -270.1289788131679757 - EvdW = -0.3325608525674292 - Exc = -796.5774800527392472 - Exc_core = 594.6256223180482721 - KE = 421.1049263588306530 - MuShift = -0.0088016449665616 -------------------------------------- - Etot = -1120.8872666025299623 - TS = 0.0019273280457110 -------------------------------------- - F = -1120.8891939305756296 - muN = -61.8712266671527331 -------------------------------------- - G = -1059.0179672634228609 - -IonicMinimize: Iter: 1 G: -1059.017967263422861 |grad|_K: 1.238e-02 alpha: 3.000e+00 linmin: -7.613e-01 t[s]: 834.10 - -#--- Lowdin population analysis --- -# oxidation-state C -0.235 -0.232 -0.233 -0.209 -0.187 -0.232 -0.232 -0.233 -0.209 -0.187 -0.232 -0.230 -0.233 -0.209 -0.188 -0.233 -0.232 -0.234 -0.209 -0.187 -# magnetic-moments C -0.002 -0.001 -0.006 -0.007 -0.119 -0.002 -0.001 -0.006 -0.011 -0.108 -0.002 -0.000 -0.006 -0.011 -0.027 -0.001 -0.001 -0.005 -0.011 -0.119 -# oxidation-state Hf +0.597 +0.243 +0.242 +0.243 +0.118 +0.598 +0.244 +0.243 +0.242 +0.118 -0.004 +0.245 +0.243 +0.242 +0.118 +0.597 +0.249 +0.243 +0.243 +0.119 -# magnetic-moments Hf +0.042 +0.002 +0.000 +0.000 -0.001 +0.049 -0.000 -0.001 +0.001 -0.002 +0.058 -0.000 -0.001 +0.000 -0.002 +0.042 +0.002 -0.000 +0.000 -0.001 -# oxidation-state N -1.036 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -Shifting auxilliary hamiltonian by 0.000134 to set nElectrons=325.638035 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769008 of unit cell: Completed after 28 iterations at t[s]: 836.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638035 magneticMoment: [ Abs: 0.70037 Tot: -0.26410 ] -ElecMinimize: Iter: 0 G: -1058.947760476803751 |grad|_K: 2.177e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.754958 of unit cell: Completed after 31 iterations at t[s]: 837.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.763823 of unit cell: Completed after 32 iterations at t[s]: 838.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.332070 magneticMoment: [ Abs: 0.66472 Tot: -0.14693 ] - SubspaceRotationAdjust: set factor to 0.0616 -ElecMinimize: Iter: 1 G: -1059.002088610086048 |grad|_K: 2.030e-05 alpha: 3.584e-01 linmin: 8.125e-03 t[s]: 839.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775564 of unit cell: Completed after 37 iterations at t[s]: 840.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 34 iterations at t[s]: 840.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633217 magneticMoment: [ Abs: 0.69054 Tot: -0.27753 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 2 G: -1059.020511904660907 |grad|_K: 4.840e-06 alpha: 1.227e-01 linmin: -9.310e-03 t[s]: 841.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769689 of unit cell: Completed after 26 iterations at t[s]: 842.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 26 iterations at t[s]: 843.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.717166 magneticMoment: [ Abs: 0.70081 Tot: -0.30721 ] - SubspaceRotationAdjust: set factor to 0.0875 -ElecMinimize: Iter: 3 G: -1059.022830495177232 |grad|_K: 6.085e-06 alpha: 2.666e-01 linmin: 1.477e-03 t[s]: 844.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767534 of unit cell: Completed after 29 iterations at t[s]: 844.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768921 of unit cell: Completed after 27 iterations at t[s]: 845.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.619428 magneticMoment: [ Abs: 0.68919 Tot: -0.26590 ] - SubspaceRotationAdjust: set factor to 0.086 -ElecMinimize: Iter: 4 G: -1059.024606132331201 |grad|_K: 2.061e-06 alpha: 1.411e-01 linmin: 2.031e-04 t[s]: 846.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768839 of unit cell: Completed after 14 iterations at t[s]: 847.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.233216e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768667 of unit cell: Completed after 17 iterations at t[s]: 847.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768590 of unit cell: Completed after 14 iterations at t[s]: 848.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594861 magneticMoment: [ Abs: 0.69667 Tot: -0.25770 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 5 G: -1059.025405819934122 |grad|_K: 2.124e-06 alpha: 5.416e-01 linmin: 2.673e-04 t[s]: 849.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770506 of unit cell: Completed after 29 iterations at t[s]: 849.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769185 of unit cell: Completed after 28 iterations at t[s]: 850.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633574 magneticMoment: [ Abs: 0.70295 Tot: -0.27274 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 6 G: -1059.025668119653574 |grad|_K: 1.257e-06 alpha: 1.619e-01 linmin: -6.927e-04 t[s]: 851.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769248 of unit cell: Completed after 11 iterations at t[s]: 852.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.857211e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769371 of unit cell: Completed after 14 iterations at t[s]: 852.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769410 of unit cell: Completed after 11 iterations at t[s]: 853.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.649288 magneticMoment: [ Abs: 0.70248 Tot: -0.27736 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 7 G: -1059.026000252500353 |grad|_K: 1.241e-06 alpha: 5.863e-01 linmin: -1.652e-06 t[s]: 854.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768780 of unit cell: Completed after 26 iterations at t[s]: 854.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769061 of unit cell: Completed after 23 iterations at t[s]: 855.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625533 magneticMoment: [ Abs: 0.70035 Tot: -0.26770 ] - SubspaceRotationAdjust: set factor to 0.0361 -ElecMinimize: Iter: 8 G: -1059.026178321545103 |grad|_K: 1.049e-06 alpha: 3.306e-01 linmin: 7.887e-06 t[s]: 856.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769053 of unit cell: Completed after 14 iterations at t[s]: 857.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769047 of unit cell: Completed after 11 iterations at t[s]: 857.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622637 magneticMoment: [ Abs: 0.70528 Tot: -0.26610 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 9 G: -1059.026393789147505 |grad|_K: 9.429e-07 alpha: 5.615e-01 linmin: -1.530e-05 t[s]: 858.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769470 of unit cell: Completed after 24 iterations at t[s]: 859.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769326 of unit cell: Completed after 18 iterations at t[s]: 859.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.639537 magneticMoment: [ Abs: 0.71019 Tot: -0.27210 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 10 G: -1059.026508136486655 |grad|_K: 8.254e-07 alpha: 3.676e-01 linmin: -1.276e-06 t[s]: 860.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 16 iterations at t[s]: 861.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769246 of unit cell: Completed after 13 iterations at t[s]: 861.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632617 magneticMoment: [ Abs: 0.71118 Tot: -0.26910 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.026632462607949 |grad|_K: 7.549e-07 alpha: 5.226e-01 linmin: -1.671e-05 t[s]: 862.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769142 of unit cell: Completed after 18 iterations at t[s]: 863.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769137 of unit cell: Completed after 3 iterations at t[s]: 864.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623849 magneticMoment: [ Abs: 0.71192 Tot: -0.26538 ] - SubspaceRotationAdjust: set factor to 0.051 -ElecMinimize: Iter: 12 G: -1059.026742045363790 |grad|_K: 7.831e-07 alpha: 5.502e-01 linmin: -2.493e-05 t[s]: 865.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769481 of unit cell: Completed after 23 iterations at t[s]: 865.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769378 of unit cell: Completed after 14 iterations at t[s]: 866.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638748 magneticMoment: [ Abs: 0.71562 Tot: -0.27035 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 13 G: -1059.026824477274204 |grad|_K: 6.705e-07 alpha: 3.830e-01 linmin: 2.498e-05 t[s]: 867.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769331 of unit cell: Completed after 11 iterations at t[s]: 867.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 9 iterations at t[s]: 868.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633963 magneticMoment: [ Abs: 0.71703 Tot: -0.26781 ] - SubspaceRotationAdjust: set factor to 0.0489 -ElecMinimize: Iter: 14 G: -1059.026905243048759 |grad|_K: 5.870e-07 alpha: 5.171e-01 linmin: 3.540e-05 t[s]: 869.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769169 of unit cell: Completed after 18 iterations at t[s]: 869.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769161 of unit cell: Completed after 3 iterations at t[s]: 870.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624479 magneticMoment: [ Abs: 0.71647 Tot: -0.26343 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 15 G: -1059.026970384061997 |grad|_K: 5.876e-07 alpha: 5.437e-01 linmin: -9.851e-05 t[s]: 871.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769384 of unit cell: Completed after 22 iterations at t[s]: 871.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769315 of unit cell: Completed after 14 iterations at t[s]: 872.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635741 magneticMoment: [ Abs: 0.71784 Tot: -0.26688 ] - SubspaceRotationAdjust: set factor to 0.0376 -ElecMinimize: Iter: 16 G: -1059.027015820681072 |grad|_K: 4.678e-07 alpha: 3.723e-01 linmin: 2.693e-05 t[s]: 873.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769301 of unit cell: Completed after 10 iterations at t[s]: 874.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769296 of unit cell: Completed after 3 iterations at t[s]: 874.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635647 magneticMoment: [ Abs: 0.71857 Tot: -0.26637 ] - SubspaceRotationAdjust: set factor to 0.0442 -ElecMinimize: Iter: 17 G: -1059.027054362363742 |grad|_K: 3.696e-07 alpha: 5.060e-01 linmin: -1.523e-05 t[s]: 875.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 17 iterations at t[s]: 876.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769201 of unit cell: Completed after 0 iterations at t[s]: 876.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630249 magneticMoment: [ Abs: 0.71874 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 18 G: -1059.027078465749810 |grad|_K: 3.416e-07 alpha: 5.048e-01 linmin: -1.510e-04 t[s]: 877.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769302 of unit cell: Completed after 18 iterations at t[s]: 878.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 9 iterations at t[s]: 878.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635759 magneticMoment: [ Abs: 0.71948 Tot: -0.26561 ] - SubspaceRotationAdjust: set factor to 0.0322 -ElecMinimize: Iter: 19 G: -1059.027093190548612 |grad|_K: 2.288e-07 alpha: 3.562e-01 linmin: 1.095e-04 t[s]: 879.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 7 iterations at t[s]: 880.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 3 iterations at t[s]: 881.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635885 magneticMoment: [ Abs: 0.71926 Tot: -0.26524 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 20 G: -1059.027102688769673 |grad|_K: 1.623e-07 alpha: 5.212e-01 linmin: -2.408e-04 t[s]: 882.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769224 of unit cell: Completed after 11 iterations at t[s]: 882.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769229 of unit cell: Completed after 3 iterations at t[s]: 883.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633936 magneticMoment: [ Abs: 0.71906 Tot: -0.26437 ] - SubspaceRotationAdjust: set factor to 0.033 -ElecMinimize: Iter: 21 G: -1059.027106887071568 |grad|_K: 1.362e-07 alpha: 4.534e-01 linmin: 1.303e-04 t[s]: 884.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 11 iterations at t[s]: 884.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769262 of unit cell: Completed after 0 iterations at t[s]: 885.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636273 magneticMoment: [ Abs: 0.71953 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0281 -ElecMinimize: Iter: 22 G: -1059.027109546237625 |grad|_K: 9.396e-08 alpha: 4.145e-01 linmin: 2.099e-04 t[s]: 886.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 3 iterations at t[s]: 886.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769261 of unit cell: Completed after 0 iterations at t[s]: 887.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636274 magneticMoment: [ Abs: 0.71984 Tot: -0.26503 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 23 G: -1059.027111218343634 |grad|_K: 7.220e-08 alpha: 5.434e-01 linmin: -5.415e-04 t[s]: 888.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769249 of unit cell: Completed after 8 iterations at t[s]: 888.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769250 of unit cell: Completed after 0 iterations at t[s]: 889.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635621 magneticMoment: [ Abs: 0.72006 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 24 G: -1059.027112151815345 |grad|_K: 6.026e-08 alpha: 5.047e-01 linmin: -7.050e-04 t[s]: 890.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 5 iterations at t[s]: 891.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 891.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636514 magneticMoment: [ Abs: 0.72041 Tot: -0.26491 ] - SubspaceRotationAdjust: set factor to 0.0342 -ElecMinimize: Iter: 25 G: -1059.027112789701505 |grad|_K: 5.045e-08 alpha: 4.931e-01 linmin: -4.575e-04 t[s]: 892.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 3 iterations at t[s]: 893.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769266 of unit cell: Completed after 0 iterations at t[s]: 893.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636703 magneticMoment: [ Abs: 0.72075 Tot: -0.26484 ] - SubspaceRotationAdjust: set factor to 0.0411 -ElecMinimize: Iter: 26 G: -1059.027113314243479 |grad|_K: 4.641e-08 alpha: 5.694e-01 linmin: -1.158e-03 t[s]: 894.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769260 of unit cell: Completed after 3 iterations at t[s]: 895.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 0 iterations at t[s]: 895.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636233 magneticMoment: [ Abs: 0.72130 Tot: -0.26454 ] - SubspaceRotationAdjust: set factor to 0.0473 -ElecMinimize: Iter: 27 G: -1059.027113836443505 |grad|_K: 4.375e-08 alpha: 6.510e-01 linmin: -2.689e-04 t[s]: 896.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769254 of unit cell: Completed after 5 iterations at t[s]: 897.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769255 of unit cell: Completed after 0 iterations at t[s]: 897.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635863 magneticMoment: [ Abs: 0.72198 Tot: -0.26427 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 28 G: -1059.027114196387629 |grad|_K: 5.616e-08 alpha: 5.381e-01 linmin: -1.532e-04 t[s]: 898.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769279 of unit cell: Completed after 7 iterations at t[s]: 899.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 3 iterations at t[s]: 900.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636804 magneticMoment: [ Abs: 0.72289 Tot: -0.26443 ] - SubspaceRotationAdjust: set factor to 0.0461 -ElecMinimize: Iter: 29 G: -1059.027114527231788 |grad|_K: 4.843e-08 alpha: 3.062e-01 linmin: 3.940e-04 t[s]: 901.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769273 of unit cell: Completed after 0 iterations at t[s]: 901.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 3 iterations at t[s]: 902.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637289 magneticMoment: [ Abs: 0.72422 Tot: -0.26429 ] - SubspaceRotationAdjust: set factor to 0.054 -ElecMinimize: Iter: 30 G: -1059.027114924629359 |grad|_K: 4.946e-08 alpha: 5.631e-01 linmin: 6.838e-04 t[s]: 903.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769259 of unit cell: Completed after 8 iterations at t[s]: 903.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769263 of unit cell: Completed after 0 iterations at t[s]: 904.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636512 magneticMoment: [ Abs: 0.72523 Tot: -0.26367 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 31 G: -1059.027115277746589 |grad|_K: 5.390e-08 alpha: 4.258e-01 linmin: 1.169e-03 t[s]: 905.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769276 of unit cell: Completed after 4 iterations at t[s]: 905.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 1 iterations at t[s]: 906.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637167 magneticMoment: [ Abs: 0.72642 Tot: -0.26361 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 32 G: -1059.027115515725882 |grad|_K: 3.663e-08 alpha: 3.041e-01 linmin: -2.037e-04 t[s]: 907.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 907.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769272 of unit cell: Completed after 0 iterations at t[s]: 908.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637206 magneticMoment: [ Abs: 0.72743 Tot: -0.26332 ] - SubspaceRotationAdjust: set factor to 0.0455 -ElecMinimize: Iter: 33 G: -1059.027115757008687 |grad|_K: 3.027e-08 alpha: 4.930e-01 linmin: -3.853e-04 t[s]: 909.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769264 of unit cell: Completed after 2 iterations at t[s]: 910.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769265 of unit cell: Completed after 0 iterations at t[s]: 910.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.636817 magneticMoment: [ Abs: 0.72814 Tot: -0.26294 ] - SubspaceRotationAdjust: set factor to 0.0443 -ElecMinimize: Iter: 34 G: -1059.027115900038325 |grad|_K: 2.513e-08 alpha: 4.414e-01 linmin: -1.013e-03 t[s]: 911.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 0 iterations at t[s]: 912.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769269 of unit cell: Completed after 1 iterations at t[s]: 912.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637085 magneticMoment: [ Abs: 0.72910 Tot: -0.26282 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 35 G: -1059.027116019412915 |grad|_K: 2.496e-08 alpha: 5.539e-01 linmin: 6.784e-04 t[s]: 913.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769277 of unit cell: Completed after 2 iterations at t[s]: 914.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769274 of unit cell: Completed after 0 iterations at t[s]: 914.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637475 magneticMoment: [ Abs: 0.72992 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.0492 -ElecMinimize: Iter: 36 G: -1059.027116090991967 |grad|_K: 2.658e-08 alpha: 3.622e-01 linmin: 9.121e-04 t[s]: 915.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769268 of unit cell: Completed after 2 iterations at t[s]: 916.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769270 of unit cell: Completed after 0 iterations at t[s]: 916.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73057 Tot: -0.26250 ] - SubspaceRotationAdjust: set factor to 0.0589 -ElecMinimize: Iter: 37 G: -1059.027116145460923 |grad|_K: 1.994e-08 alpha: 2.607e-01 linmin: -6.716e-04 t[s]: 917.98 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.791e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.897 5.976 5.956 5.940 2.985 5.915 5.975 5.956 5.940 2.985 5.915 5.976 5.956 5.940 2.985 5.912 5.976 5.956 5.940 2.985 -# coordination-number Hf 11.126 16.711 16.712 16.624 13.885 11.124 16.705 16.720 16.624 13.885 11.954 16.705 16.720 16.624 13.885 11.126 16.772 16.720 16.624 13.885 -# coordination-number N 1.043 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.11 -EvdW_6 = -0.120267 -EvdW_8 = -0.212291 -IonicMinimize: Wolfe criterion not satisfied: alpha: 0.0265218 (E-E0)/|gdotd0|: -0.0253745 gdotd/gdotd0: 0.910481 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 -Shifting auxilliary hamiltonian by -0.000007 to set nElectrons=325.637223 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769463 of unit cell: Completed after 34 iterations at t[s]: 924.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.637223 magneticMoment: [ Abs: 0.73729 Tot: -0.26031 ] -ElecMinimize: Iter: 0 G: -1058.719728686514827 |grad|_K: 4.296e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.758358 of unit cell: Completed after 33 iterations at t[s]: 926.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.764278 of unit cell: Completed after 33 iterations at t[s]: 926.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.304037 magneticMoment: [ Abs: 0.68090 Tot: -0.12164 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 1 G: -1058.988494387400806 |grad|_K: 2.090e-05 alpha: 4.303e-01 linmin: 6.860e-03 t[s]: 927.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.775576 of unit cell: Completed after 37 iterations at t[s]: 928.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770323 of unit cell: Completed after 33 iterations at t[s]: 928.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669877 magneticMoment: [ Abs: 0.70994 Tot: -0.28812 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 2 G: -1059.020231574263107 |grad|_K: 7.534e-06 alpha: 1.884e-01 linmin: -6.965e-03 t[s]: 929.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770536 of unit cell: Completed after 26 iterations at t[s]: 930.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770829 of unit cell: Completed after 26 iterations at t[s]: 931.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.710938 magneticMoment: [ Abs: 0.71732 Tot: -0.30151 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 3 G: -1059.029828028992370 |grad|_K: 5.196e-06 alpha: 4.508e-01 linmin: 4.511e-05 t[s]: 932.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769076 of unit cell: Completed after 29 iterations at t[s]: 932.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769447 of unit cell: Completed after 24 iterations at t[s]: 933.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609823 magneticMoment: [ Abs: 0.70839 Tot: -0.25934 ] - SubspaceRotationAdjust: set factor to 0.0308 -ElecMinimize: Iter: 4 G: -1059.033240060290609 |grad|_K: 3.254e-06 alpha: 3.628e-01 linmin: -1.279e-04 t[s]: 934.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769435 of unit cell: Completed after 18 iterations at t[s]: 934.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769429 of unit cell: Completed after 14 iterations at t[s]: 935.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605299 magneticMoment: [ Abs: 0.71605 Tot: -0.25692 ] - SubspaceRotationAdjust: set factor to 0.0407 -ElecMinimize: Iter: 5 G: -1059.035016199745314 |grad|_K: 2.238e-06 alpha: 4.800e-01 linmin: -1.162e-05 t[s]: 936.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 26 iterations at t[s]: 937.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770044 of unit cell: Completed after 14 iterations at t[s]: 937.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.643357 magneticMoment: [ Abs: 0.72640 Tot: -0.27194 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 6 G: -1059.035936156074058 |grad|_K: 2.219e-06 alpha: 5.264e-01 linmin: 1.548e-04 t[s]: 938.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769538 of unit cell: Completed after 25 iterations at t[s]: 939.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769568 of unit cell: Completed after 9 iterations at t[s]: 939.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606501 magneticMoment: [ Abs: 0.72811 Tot: -0.25688 ] - SubspaceRotationAdjust: set factor to 0.0418 -ElecMinimize: Iter: 7 G: -1059.036787069427191 |grad|_K: 1.735e-06 alpha: 4.971e-01 linmin: 3.418e-05 t[s]: 940.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769507 of unit cell: Completed after 17 iterations at t[s]: 941.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769466 of unit cell: Completed after 15 iterations at t[s]: 941.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591632 magneticMoment: [ Abs: 0.73462 Tot: -0.25124 ] - SubspaceRotationAdjust: set factor to 0.0499 -ElecMinimize: Iter: 8 G: -1059.037624762187079 |grad|_K: 1.777e-06 alpha: 7.992e-01 linmin: 2.095e-06 t[s]: 942.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770680 of unit cell: Completed after 28 iterations at t[s]: 943.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770140 of unit cell: Completed after 25 iterations at t[s]: 944.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631161 magneticMoment: [ Abs: 0.74534 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 9 G: -1059.038106354848424 |grad|_K: 1.812e-06 alpha: 4.347e-01 linmin: -4.550e-05 t[s]: 945.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 23 iterations at t[s]: 945.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769895 of unit cell: Completed after 18 iterations at t[s]: 946.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607318 magneticMoment: [ Abs: 0.75376 Tot: -0.25780 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 10 G: -1059.038893427914900 |grad|_K: 1.693e-06 alpha: 6.857e-01 linmin: 7.106e-06 t[s]: 947.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769858 of unit cell: Completed after 18 iterations at t[s]: 947.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769855 of unit cell: Completed after 3 iterations at t[s]: 948.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.602164 magneticMoment: [ Abs: 0.76050 Tot: -0.25486 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 11 G: -1059.039624615682442 |grad|_K: 1.608e-06 alpha: 7.314e-01 linmin: -1.236e-05 t[s]: 949.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770505 of unit cell: Completed after 26 iterations at t[s]: 949.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770372 of unit cell: Completed after 19 iterations at t[s]: 950.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.638473 magneticMoment: [ Abs: 0.76959 Tot: -0.26794 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 12 G: -1059.040145491764406 |grad|_K: 1.815e-06 alpha: 5.761e-01 linmin: 1.010e-05 t[s]: 951.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769676 of unit cell: Completed after 26 iterations at t[s]: 952.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769887 of unit cell: Completed after 23 iterations at t[s]: 952.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607334 magneticMoment: [ Abs: 0.77149 Tot: -0.25461 ] - SubspaceRotationAdjust: set factor to 0.0351 -ElecMinimize: Iter: 13 G: -1059.040613777215640 |grad|_K: 1.475e-06 alpha: 4.072e-01 linmin: 3.803e-06 t[s]: 953.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 17 iterations at t[s]: 954.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769996 of unit cell: Completed after 14 iterations at t[s]: 955.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620123 magneticMoment: [ Abs: 0.77673 Tot: -0.25775 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 14 G: -1059.041079974525019 |grad|_K: 1.143e-06 alpha: 6.136e-01 linmin: -1.536e-05 t[s]: 956.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770154 of unit cell: Completed after 19 iterations at t[s]: 956.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770146 of unit cell: Completed after 4 iterations at t[s]: 957.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635540 magneticMoment: [ Abs: 0.77800 Tot: -0.26226 ] - SubspaceRotationAdjust: set factor to 0.0383 -ElecMinimize: Iter: 15 G: -1059.041345821668529 |grad|_K: 9.714e-07 alpha: 5.824e-01 linmin: -7.497e-07 t[s]: 958.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769861 of unit cell: Completed after 23 iterations at t[s]: 959.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769906 of unit cell: Completed after 14 iterations at t[s]: 959.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622932 magneticMoment: [ Abs: 0.77569 Tot: -0.25636 ] - SubspaceRotationAdjust: set factor to 0.0302 -ElecMinimize: Iter: 16 G: -1059.041507830331284 |grad|_K: 7.485e-07 alpha: 4.922e-01 linmin: -1.247e-05 t[s]: 960.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770061 of unit cell: Completed after 19 iterations at t[s]: 961.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770046 of unit cell: Completed after 8 iterations at t[s]: 961.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634716 magneticMoment: [ Abs: 0.77649 Tot: -0.26036 ] - SubspaceRotationAdjust: set factor to 0.0263 -ElecMinimize: Iter: 17 G: -1059.041594487749535 |grad|_K: 4.963e-07 alpha: 4.429e-01 linmin: 1.875e-05 t[s]: 963.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770043 of unit cell: Completed after 9 iterations at t[s]: 963.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770042 of unit cell: Completed after 3 iterations at t[s]: 964.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635931 magneticMoment: [ Abs: 0.77645 Tot: -0.26047 ] - SubspaceRotationAdjust: set factor to 0.0289 -ElecMinimize: Iter: 18 G: -1059.041639547359409 |grad|_K: 3.456e-07 alpha: 5.246e-01 linmin: -4.434e-05 t[s]: 965.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 14 iterations at t[s]: 965.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 0 iterations at t[s]: 966.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631786 magneticMoment: [ Abs: 0.77569 Tot: -0.25862 ] - SubspaceRotationAdjust: set factor to 0.0264 -ElecMinimize: Iter: 19 G: -1059.041661234877665 |grad|_K: 2.586e-07 alpha: 5.194e-01 linmin: -2.117e-04 t[s]: 967.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770007 of unit cell: Completed after 14 iterations at t[s]: 968.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 0 iterations at t[s]: 968.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634710 magneticMoment: [ Abs: 0.77563 Tot: -0.25958 ] - SubspaceRotationAdjust: set factor to 0.0242 -ElecMinimize: Iter: 20 G: -1059.041672733943415 |grad|_K: 1.799e-07 alpha: 4.897e-01 linmin: 2.787e-04 t[s]: 969.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 3 iterations at t[s]: 970.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769991 of unit cell: Completed after 0 iterations at t[s]: 970.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634036 magneticMoment: [ Abs: 0.77562 Tot: -0.25921 ] - SubspaceRotationAdjust: set factor to 0.0277 -ElecMinimize: Iter: 21 G: -1059.041679274584112 |grad|_K: 1.399e-07 alpha: 5.821e-01 linmin: -4.348e-04 t[s]: 971.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 11 iterations at t[s]: 972.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 972.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632477 magneticMoment: [ Abs: 0.77572 Tot: -0.25856 ] - SubspaceRotationAdjust: set factor to 0.0273 -ElecMinimize: Iter: 22 G: -1059.041682557598733 |grad|_K: 1.177e-07 alpha: 4.787e-01 linmin: 1.139e-03 t[s]: 974.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769990 of unit cell: Completed after 8 iterations at t[s]: 974.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769989 of unit cell: Completed after 2 iterations at t[s]: 975.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633832 magneticMoment: [ Abs: 0.77618 Tot: -0.25905 ] - SubspaceRotationAdjust: set factor to 0.0274 -ElecMinimize: Iter: 23 G: -1059.041684677329386 |grad|_K: 9.543e-08 alpha: 4.541e-01 linmin: -2.822e-03 t[s]: 976.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 3 iterations at t[s]: 976.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 0 iterations at t[s]: 977.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633552 magneticMoment: [ Abs: 0.77667 Tot: -0.25893 ] - SubspaceRotationAdjust: set factor to 0.035 -ElecMinimize: Iter: 24 G: -1059.041686590416020 |grad|_K: 8.543e-08 alpha: 5.639e-01 linmin: -7.891e-04 t[s]: 978.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769965 of unit cell: Completed after 8 iterations at t[s]: 979.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769963 of unit cell: Completed after 0 iterations at t[s]: 979.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631782 magneticMoment: [ Abs: 0.77735 Tot: -0.25822 ] - SubspaceRotationAdjust: set factor to 0.0388 -ElecMinimize: Iter: 25 G: -1059.041688165662663 |grad|_K: 7.856e-08 alpha: 6.036e-01 linmin: -9.343e-04 t[s]: 980.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 3 iterations at t[s]: 981.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 981.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630973 magneticMoment: [ Abs: 0.77890 Tot: -0.25787 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.041689748869430 |grad|_K: 8.544e-08 alpha: 7.098e-01 linmin: -5.778e-04 t[s]: 982.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 8 iterations at t[s]: 983.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 984.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631589 magneticMoment: [ Abs: 0.78095 Tot: -0.25811 ] - SubspaceRotationAdjust: set factor to 0.0479 -ElecMinimize: Iter: 27 G: -1059.041691064793895 |grad|_K: 9.302e-08 alpha: 5.114e-01 linmin: 1.362e-05 t[s]: 985.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 5 iterations at t[s]: 985.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 0 iterations at t[s]: 986.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630446 magneticMoment: [ Abs: 0.78371 Tot: -0.25773 ] - SubspaceRotationAdjust: set factor to 0.0532 -ElecMinimize: Iter: 28 G: -1059.041692674504247 |grad|_K: 8.985e-08 alpha: 5.330e-01 linmin: -2.013e-04 t[s]: 987.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769939 of unit cell: Completed after 8 iterations at t[s]: 987.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769943 of unit cell: Completed after 3 iterations at t[s]: 988.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629531 magneticMoment: [ Abs: 0.78606 Tot: -0.25743 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 29 G: -1059.041693778285435 |grad|_K: 9.618e-08 alpha: 3.983e-01 linmin: -1.925e-04 t[s]: 989.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 9 iterations at t[s]: 990.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 3 iterations at t[s]: 990.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631031 magneticMoment: [ Abs: 0.78887 Tot: -0.25808 ] - SubspaceRotationAdjust: set factor to 0.0498 -ElecMinimize: Iter: 30 G: -1059.041694790892279 |grad|_K: 8.483e-08 alpha: 3.114e-01 linmin: 3.105e-04 t[s]: 991.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 992.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769973 of unit cell: Completed after 0 iterations at t[s]: 993.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631368 magneticMoment: [ Abs: 0.79240 Tot: -0.25827 ] - SubspaceRotationAdjust: set factor to 0.0612 -ElecMinimize: Iter: 31 G: -1059.041695805829249 |grad|_K: 7.155e-08 alpha: 4.137e-01 linmin: -3.628e-04 t[s]: 994.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 8 iterations at t[s]: 994.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769956 of unit cell: Completed after 0 iterations at t[s]: 995.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630210 magneticMoment: [ Abs: 0.79510 Tot: -0.25783 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 32 G: -1059.041696494054577 |grad|_K: 6.801e-08 alpha: 3.744e-01 linmin: 1.033e-04 t[s]: 996.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 3 iterations at t[s]: 996.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 997.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630457 magneticMoment: [ Abs: 0.79825 Tot: -0.25795 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 33 G: -1059.041697139739426 |grad|_K: 5.680e-08 alpha: 4.026e-01 linmin: -2.439e-04 t[s]: 998.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 8 iterations at t[s]: 999.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 0 iterations at t[s]: 999.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631308 magneticMoment: [ Abs: 0.80065 Tot: -0.25832 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 34 G: -1059.041697543088276 |grad|_K: 6.669e-08 alpha: 3.541e-01 linmin: 5.891e-06 t[s]: 1000.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1001.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769961 of unit cell: Completed after 0 iterations at t[s]: 1001.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630666 magneticMoment: [ Abs: 0.80335 Tot: -0.25812 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 35 G: -1059.041697939061578 |grad|_K: 5.562e-08 alpha: 2.512e-01 linmin: 1.208e-03 t[s]: 1003.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769966 of unit cell: Completed after 2 iterations at t[s]: 1003.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769967 of unit cell: Completed after 0 iterations at t[s]: 1004.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631145 magneticMoment: [ Abs: 0.80651 Tot: -0.25839 ] - SubspaceRotationAdjust: set factor to 0.0723 -ElecMinimize: Iter: 36 G: -1059.041698276262196 |grad|_K: 4.557e-08 alpha: 3.229e-01 linmin: -2.186e-03 t[s]: 1005.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 3 iterations at t[s]: 1005.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769972 of unit cell: Completed after 0 iterations at t[s]: 1006.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631472 magneticMoment: [ Abs: 0.80949 Tot: -0.25857 ] - SubspaceRotationAdjust: set factor to 0.0822 -ElecMinimize: Iter: 37 G: -1059.041698605275769 |grad|_K: 4.470e-08 alpha: 3.743e-01 linmin: -2.925e-03 t[s]: 1007.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 3 iterations at t[s]: 1008.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769959 of unit cell: Completed after 0 iterations at t[s]: 1008.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630575 magneticMoment: [ Abs: 0.81303 Tot: -0.25825 ] - SubspaceRotationAdjust: set factor to 0.098 -ElecMinimize: Iter: 38 G: -1059.041698956646087 |grad|_K: 4.698e-08 alpha: 4.226e-01 linmin: -8.802e-04 t[s]: 1009.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769947 of unit cell: Completed after 3 iterations at t[s]: 1010.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769949 of unit cell: Completed after 0 iterations at t[s]: 1010.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629962 magneticMoment: [ Abs: 0.81691 Tot: -0.25810 ] - SubspaceRotationAdjust: set factor to 0.0745 -ElecMinimize: Iter: 39 G: -1059.041699253598154 |grad|_K: 7.290e-08 alpha: 3.624e-01 linmin: 1.020e-04 t[s]: 1011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 8 iterations at t[s]: 1012.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769964 of unit cell: Completed after 4 iterations at t[s]: 1013.07 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631003 magneticMoment: [ Abs: 0.82150 Tot: -0.25871 ] - SubspaceRotationAdjust: set factor to 0.079 -ElecMinimize: Iter: 40 G: -1059.041699558592200 |grad|_K: 5.692e-08 alpha: 1.542e-01 linmin: 1.088e-03 t[s]: 1014.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 3 iterations at t[s]: 1014.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769976 of unit cell: Completed after 0 iterations at t[s]: 1015.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631799 magneticMoment: [ Abs: 0.82653 Tot: -0.25926 ] - SubspaceRotationAdjust: set factor to 0.0984 -ElecMinimize: Iter: 41 G: -1059.041699852655711 |grad|_K: 5.306e-08 alpha: 2.451e-01 linmin: -3.824e-03 t[s]: 1016.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 3 iterations at t[s]: 1016.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 0 iterations at t[s]: 1017.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632032 magneticMoment: [ Abs: 0.83175 Tot: -0.25960 ] - SubspaceRotationAdjust: set factor to 0.0911 -ElecMinimize: Iter: 42 G: -1059.041700200417154 |grad|_K: 5.755e-08 alpha: 2.627e-01 linmin: -3.284e-03 t[s]: 1018.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 8 iterations at t[s]: 1019.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 4 iterations at t[s]: 1019.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631173 magneticMoment: [ Abs: 0.83513 Tot: -0.25935 ] - SubspaceRotationAdjust: set factor to 0.0787 -ElecMinimize: Iter: 43 G: -1059.041700367291241 |grad|_K: 7.151e-08 alpha: 1.426e-01 linmin: 7.922e-04 t[s]: 1020.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769958 of unit cell: Completed after 2 iterations at t[s]: 1021.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1021.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630492 magneticMoment: [ Abs: 0.84114 Tot: -0.25925 ] - SubspaceRotationAdjust: set factor to 0.0833 -ElecMinimize: Iter: 44 G: -1059.041700642449541 |grad|_K: 7.603e-08 alpha: 1.619e-01 linmin: -8.540e-04 t[s]: 1022.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 5 iterations at t[s]: 1023.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 2 iterations at t[s]: 1024.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630739 magneticMoment: [ Abs: 0.84699 Tot: -0.25954 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 45 G: -1059.041700912359374 |grad|_K: 6.662e-08 alpha: 1.360e-01 linmin: -6.304e-04 t[s]: 1025.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 7 iterations at t[s]: 1025.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769968 of unit cell: Completed after 0 iterations at t[s]: 1026.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631351 magneticMoment: [ Abs: 0.85168 Tot: -0.26001 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 46 G: -1059.041701131941409 |grad|_K: 7.628e-08 alpha: 1.332e-01 linmin: -9.436e-04 t[s]: 1027.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769969 of unit cell: Completed after 1 iterations at t[s]: 1027.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769970 of unit cell: Completed after 3 iterations at t[s]: 1028.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631524 magneticMoment: [ Abs: 0.86148 Tot: -0.26065 ] - SubspaceRotationAdjust: set factor to 0.109 -ElecMinimize: Iter: 47 G: -1059.041701544578473 |grad|_K: 8.171e-08 alpha: 2.003e-01 linmin: 6.228e-04 t[s]: 1029.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769960 of unit cell: Completed after 4 iterations at t[s]: 1030.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1030.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630906 magneticMoment: [ Abs: 0.87044 Tot: -0.26097 ] - SubspaceRotationAdjust: set factor to 0.126 -ElecMinimize: Iter: 48 G: -1059.041701871330361 |grad|_K: 8.407e-08 alpha: 1.499e-01 linmin: 6.232e-04 t[s]: 1031.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 8 iterations at t[s]: 1032.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 0 iterations at t[s]: 1032.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630724 magneticMoment: [ Abs: 0.88032 Tot: -0.26154 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 49 G: -1059.041702207096705 |grad|_K: 1.017e-07 alpha: 1.466e-01 linmin: -4.538e-06 t[s]: 1033.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769985 of unit cell: Completed after 7 iterations at t[s]: 1034.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769980 of unit cell: Completed after 2 iterations at t[s]: 1035.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631854 magneticMoment: [ Abs: 0.89218 Tot: -0.26280 ] - SubspaceRotationAdjust: set factor to 0.169 -ElecMinimize: Iter: 50 G: -1059.041702624573418 |grad|_K: 9.341e-08 alpha: 1.164e-01 linmin: 3.552e-04 t[s]: 1035.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 5 iterations at t[s]: 1036.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 0 iterations at t[s]: 1037.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633019 magneticMoment: [ Abs: 0.90446 Tot: -0.26407 ] - SubspaceRotationAdjust: set factor to 0.153 -ElecMinimize: Iter: 51 G: -1059.041703056088863 |grad|_K: 1.051e-07 alpha: 1.443e-01 linmin: -9.717e-04 t[s]: 1038.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769993 of unit cell: Completed after 8 iterations at t[s]: 1038.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 0 iterations at t[s]: 1039.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632865 magneticMoment: [ Abs: 0.91717 Tot: -0.26479 ] - SubspaceRotationAdjust: set factor to 0.134 -ElecMinimize: Iter: 52 G: -1059.041703552451736 |grad|_K: 1.231e-07 alpha: 1.215e-01 linmin: -3.708e-04 t[s]: 1040.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769954 of unit cell: Completed after 9 iterations at t[s]: 1040.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769971 of unit cell: Completed after 4 iterations at t[s]: 1041.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.631356 magneticMoment: [ Abs: 0.92720 Tot: -0.26477 ] - SubspaceRotationAdjust: set factor to 0.125 -ElecMinimize: Iter: 53 G: -1059.041703953409069 |grad|_K: 9.392e-08 alpha: 7.015e-02 linmin: 5.183e-04 t[s]: 1042.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769962 of unit cell: Completed after 2 iterations at t[s]: 1042.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769950 of unit cell: Completed after 3 iterations at t[s]: 1043.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629935 magneticMoment: [ Abs: 0.94150 Tot: -0.26514 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 54 G: -1059.041704429858783 |grad|_K: 1.205e-07 alpha: 1.648e-01 linmin: -1.684e-04 t[s]: 1044.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 2 iterations at t[s]: 1045.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769957 of unit cell: Completed after 0 iterations at t[s]: 1045.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.630369 magneticMoment: [ Abs: 0.96575 Tot: -0.26718 ] - SubspaceRotationAdjust: set factor to 0.133 -ElecMinimize: Iter: 55 G: -1059.041705269528393 |grad|_K: 1.141e-07 alpha: 1.619e-01 linmin: -1.212e-04 t[s]: 1046.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769995 of unit cell: Completed after 8 iterations at t[s]: 1047.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769987 of unit cell: Completed after 2 iterations at t[s]: 1047.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632346 magneticMoment: [ Abs: 0.98369 Tot: -0.26956 ] - SubspaceRotationAdjust: set factor to 0.129 -ElecMinimize: Iter: 56 G: -1059.041705870981104 |grad|_K: 1.070e-07 alpha: 1.287e-01 linmin: 4.083e-04 t[s]: 1048.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770005 of unit cell: Completed after 3 iterations at t[s]: 1049.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 3 iterations at t[s]: 1049.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633871 magneticMoment: [ Abs: 1.00522 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.142 -ElecMinimize: Iter: 57 G: -1059.041706491760579 |grad|_K: 1.242e-07 alpha: 1.730e-01 linmin: 4.789e-04 t[s]: 1050.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770002 of unit cell: Completed after 9 iterations at t[s]: 1051.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 4 iterations at t[s]: 1051.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633397 magneticMoment: [ Abs: 1.02199 Tot: -0.27352 ] - SubspaceRotationAdjust: set factor to 0.162 -ElecMinimize: Iter: 58 G: -1059.041707005698981 |grad|_K: 1.117e-07 alpha: 1.020e-01 linmin: 2.817e-04 t[s]: 1052.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 3 iterations at t[s]: 1053.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769999 of unit cell: Completed after 0 iterations at t[s]: 1054.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.632940 magneticMoment: [ Abs: 1.04110 Tot: -0.27512 ] - SubspaceRotationAdjust: set factor to 0.212 -ElecMinimize: Iter: 59 G: -1059.041707643317068 |grad|_K: 1.077e-07 alpha: 1.479e-01 linmin: -5.361e-04 t[s]: 1055.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 8 iterations at t[s]: 1055.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770000 of unit cell: Completed after 3 iterations at t[s]: 1056.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633184 magneticMoment: [ Abs: 1.05405 Tot: -0.27649 ] - SubspaceRotationAdjust: set factor to 0.232 -ElecMinimize: Iter: 60 G: -1059.041708088155929 |grad|_K: 1.008e-07 alpha: 1.104e-01 linmin: -2.882e-04 t[s]: 1057.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 8 iterations at t[s]: 1057.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 0 iterations at t[s]: 1058.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634224 magneticMoment: [ Abs: 1.06515 Tot: -0.27807 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 61 G: -1059.041708478501278 |grad|_K: 1.210e-07 alpha: 1.050e-01 linmin: 3.414e-04 t[s]: 1059.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 3 iterations at t[s]: 1059.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770008 of unit cell: Completed after 0 iterations at t[s]: 1060.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633850 magneticMoment: [ Abs: 1.08369 Tot: -0.27980 ] - SubspaceRotationAdjust: set factor to 0.207 -ElecMinimize: Iter: 62 G: -1059.041709059220693 |grad|_K: 1.080e-07 alpha: 1.196e-01 linmin: -8.056e-05 t[s]: 1061.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769986 of unit cell: Completed after 9 iterations at t[s]: 1061.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769997 of unit cell: Completed after 5 iterations at t[s]: 1062.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633025 magneticMoment: [ Abs: 1.09114 Tot: -0.28023 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 63 G: -1059.041709291612278 |grad|_K: 9.251e-08 alpha: 5.915e-02 linmin: 9.744e-04 t[s]: 1063.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770001 of unit cell: Completed after 2 iterations at t[s]: 1063.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 2 iterations at t[s]: 1064.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633471 magneticMoment: [ Abs: 1.10270 Tot: -0.28193 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 64 G: -1059.041709627146702 |grad|_K: 8.146e-08 alpha: 1.225e-01 linmin: -5.710e-04 t[s]: 1065.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 5 iterations at t[s]: 1066.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770025 of unit cell: Completed after 0 iterations at t[s]: 1066.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634792 magneticMoment: [ Abs: 1.11237 Tot: -0.28399 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 65 G: -1059.041709962717960 |grad|_K: 8.579e-08 alpha: 1.351e-01 linmin: -8.428e-04 t[s]: 1067.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1068.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770029 of unit cell: Completed after 0 iterations at t[s]: 1068.74 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635139 magneticMoment: [ Abs: 1.12076 Tot: -0.28560 ] - SubspaceRotationAdjust: set factor to 0.261 -ElecMinimize: Iter: 66 G: -1059.041710281791438 |grad|_K: 7.693e-08 alpha: 1.157e-01 linmin: -7.048e-05 t[s]: 1069.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770010 of unit cell: Completed after 6 iterations at t[s]: 1070.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770014 of unit cell: Completed after 2 iterations at t[s]: 1070.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634141 magneticMoment: [ Abs: 1.12557 Tot: -0.28602 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 67 G: -1059.041710472504292 |grad|_K: 7.028e-08 alpha: 8.873e-02 linmin: 1.112e-03 t[s]: 1071.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770012 of unit cell: Completed after 0 iterations at t[s]: 1072.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770009 of unit cell: Completed after 2 iterations at t[s]: 1072.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633826 magneticMoment: [ Abs: 1.13413 Tot: -0.28760 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 68 G: -1059.041710716772968 |grad|_K: 6.922e-08 alpha: 1.838e-01 linmin: 7.552e-04 t[s]: 1073.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770028 of unit cell: Completed after 7 iterations at t[s]: 1074.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770020 of unit cell: Completed after 3 iterations at t[s]: 1075.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634525 magneticMoment: [ Abs: 1.13912 Tot: -0.28901 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 69 G: -1059.041710880262826 |grad|_K: 6.937e-08 alpha: 1.050e-01 linmin: 6.266e-04 t[s]: 1076.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 4 iterations at t[s]: 1076.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 0 iterations at t[s]: 1077.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634248 magneticMoment: [ Abs: 1.14362 Tot: -0.28994 ] - SubspaceRotationAdjust: set factor to 0.3 -ElecMinimize: Iter: 70 G: -1059.041711029759654 |grad|_K: 5.381e-08 alpha: 9.536e-02 linmin: -3.566e-05 t[s]: 1078.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770006 of unit cell: Completed after 7 iterations at t[s]: 1078.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1079.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633788 magneticMoment: [ Abs: 1.14502 Tot: -0.29012 ] - SubspaceRotationAdjust: set factor to 0.19 -ElecMinimize: Iter: 71 G: -1059.041711076714819 |grad|_K: 9.343e-08 alpha: 5.671e-02 linmin: 1.864e-03 t[s]: 1080.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1080.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770011 of unit cell: Completed after 0 iterations at t[s]: 1081.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.633784 magneticMoment: [ Abs: 1.14922 Tot: -0.29146 ] - SubspaceRotationAdjust: set factor to 0.131 -ElecMinimize: Iter: 72 G: -1059.041711216960266 |grad|_K: 7.776e-08 alpha: 5.727e-02 linmin: -1.417e-04 t[s]: 1082.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770024 of unit cell: Completed after 7 iterations at t[s]: 1082.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770017 of unit cell: Completed after 3 iterations at t[s]: 1083.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.634226 magneticMoment: [ Abs: 1.15064 Tot: -0.29217 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 73 G: -1059.041711241194207 |grad|_K: 4.984e-08 alpha: 2.840e-02 linmin: 2.182e-04 t[s]: 1084.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770019 of unit cell: Completed after 0 iterations at t[s]: 1085.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.520021e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770023 of unit cell: Completed after 1 iterations at t[s]: 1085.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770030 of unit cell: Completed after 5 iterations at t[s]: 1086.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.15405 Tot: -0.29409 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 74 G: -1059.041711320698596 |grad|_K: 7.379e-08 alpha: 1.912e-01 linmin: 4.624e-03 t[s]: 1087.19 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.347e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.888 5.973 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.911 5.973 5.955 5.940 2.985 5.908 5.973 5.956 5.940 2.985 -# coordination-number Hf 11.122 16.680 16.697 16.624 13.885 11.121 16.674 16.711 16.624 13.885 11.906 16.673 16.711 16.624 13.885 11.123 16.757 16.711 16.624 13.885 -# coordination-number N 1.063 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.09 -EvdW_6 = -0.120252 -EvdW_8 = -0.212296 - -# Ionic positions in cartesian coordinates: -ion C 15.514316001894597 8.970123129762159 29.558312095948896 1 -ion C 6.490219617469921 0.179924503446664 23.700279054603058 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342568902055509 9.006755104892479 29.245058771746411 1 -ion C 0.310765447703747 0.179715888703825 23.430628645788417 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.466836402957149 3.603072427687116 29.244594783495458 1 -ion C 9.567613682706703 5.531799612382717 23.973639578121212 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.229228594682791 3.601902982706142 28.978791266335367 1 -ion C 3.394045946629097 5.534955348954745 23.700236659645451 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.138885337859637 0.020029624912157 31.031419960699917 1 -ion Hf 12.536535715897767 7.248567987483656 26.578916564265295 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.029251307957011 0.016385705664695 30.766528396992321 1 -ion Hf 6.389009177532853 7.247538083938847 26.313026972329496 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.262706635088854 5.355974022041572 31.500671201854455 1 -ion Hf 9.468651669990493 1.921023514278732 26.312859264558234 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429210456154337 5.310587066922561 31.570664548152269 1 -ion Hf 3.295984826268664 1.905571831260434 26.011447044604285 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253761144283585 5.349968491481559 35.371344415876393 1 - -# Forces in Cartesian coordinates: -force C -0.000341146556074 -0.000169778693963 0.009139288963448 1 -force C 0.000150476603446 -0.000126422112941 0.002140597485332 1 -force C 0.000168356017674 0.000097935447509 -0.003551792713582 0 -force C 0.000162066164799 0.000093559380675 -0.003978436905450 0 -force C -0.001087814212240 -0.000630777799850 0.023802156317074 0 -force C 0.000064497720986 0.005164250476068 0.004620663040566 1 -force C -0.000313357336137 -0.000189986866875 0.002279991430778 1 -force C 0.000213544278634 0.000122374050929 -0.003561527872994 0 -force C 0.000160641425786 -0.000101171497619 -0.003792874690408 0 -force C -0.001046542631177 -0.000604171969733 0.023843557552560 0 -force C 0.004490782556516 -0.002538322627376 0.004722684202482 1 -force C -0.000163457467941 -0.000088420491916 0.003208131603498 1 -force C 0.000211256869059 0.000123364591664 -0.003563239961431 0 -force C -0.000007433657314 0.000189420718728 -0.003791920069986 0 -force C -0.001025637041701 -0.000593337818450 0.023643357593899 0 -force C -0.004816136003423 -0.002842733503422 0.004549676535400 1 -force C -0.000034812838480 0.000198684579589 0.002158680190135 1 -force C 0.000160277003808 0.000091129480690 -0.003283644729933 0 -force C 0.000318159796522 0.000183689193245 -0.003765554225236 0 -force C -0.001090390837110 -0.000627569938863 0.023803790338613 0 -force Hf -0.003926943189219 0.002219961352349 0.003340610639555 1 -force Hf -0.000958557116907 -0.000590066235868 0.003262937336979 1 -force Hf 0.000486202157801 0.000274940498664 -0.002017012052352 0 -force Hf -0.000521476437759 -0.000132386326456 0.011921350425621 0 -force Hf 0.001128534594091 0.000652334812533 -0.023590977874135 0 -force Hf 0.003447619794544 0.002055557116304 0.003710218788928 1 -force Hf 0.000727428390593 -0.000492340834828 0.002907384016297 1 -force Hf 0.000506317404342 -0.000052843943858 -0.003261235431240 0 -force Hf -0.000263033851867 -0.000151385018254 0.011993895084714 0 -force Hf 0.001259232181634 0.000656309426561 -0.023671171952119 0 -force Hf 0.001473985633036 0.000769880528144 -0.000488920571617 1 -force Hf -0.000056559106619 0.000886323854085 0.002989082040766 1 -force Hf 0.000212229406287 0.000471380261246 -0.003256595700819 0 -force Hf -0.000373816423763 -0.000216285160724 0.012278762322731 0 -force Hf 0.001196330067581 0.000764048419561 -0.023671381466197 0 -force Hf -0.000075662414323 -0.004527073287259 0.003375574165341 1 -force Hf -0.000155271056298 -0.000055959955215 0.002283393108711 1 -force Hf 0.000772198311221 0.000451174432904 -0.003242028658709 0 -force Hf -0.000375091388661 -0.000385117801847 0.011920389544981 0 -force Hf 0.001174940782750 0.000680140752028 -0.023385840284476 0 -force N -0.000288483901921 -0.000265045426218 -0.049345544371536 1 - -# Energy components: - A_diel = -0.6017999088258488 - Eewald = 38747.6436483572615543 - EH = 39727.2466259735301719 - Eloc = -79543.9370673291268758 - Enl = -270.1374359284492357 - EvdW = -0.3325479994262917 - Exc = -796.6218297879697730 - Exc_core = 594.6254758271419405 - KE = 421.2131575782876212 - MuShift = -0.0087621959431202 -------------------------------------- - Etot = -1120.9105354135226662 - TS = 0.0018592357082178 -------------------------------------- - F = -1120.9123946492309187 - muN = -61.8706833285322375 -------------------------------------- - G = -1059.0417113206985960 - -IonicMinimize: Iter: 2 G: -1059.041711320698596 |grad|_K: 7.443e-03 alpha: 7.957e-02 linmin: -5.544e-01 t[s]: 1093.94 - -#--- Lowdin population analysis --- -# oxidation-state C -0.237 -0.232 -0.232 -0.209 -0.201 -0.232 -0.233 -0.232 -0.209 -0.201 -0.232 -0.230 -0.232 -0.209 -0.202 -0.233 -0.232 -0.232 -0.209 -0.201 -# magnetic-moments C -0.003 -0.000 -0.005 -0.006 -0.175 -0.005 +0.000 -0.005 -0.013 -0.167 -0.005 +0.002 -0.005 -0.013 -0.024 -0.003 -0.000 -0.003 -0.013 -0.175 -# oxidation-state Hf +0.594 +0.248 +0.243 +0.242 +0.116 +0.596 +0.250 +0.246 +0.242 +0.116 -0.047 +0.250 +0.246 +0.242 +0.116 +0.594 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.072 +0.004 +0.002 +0.000 -0.005 +0.086 +0.000 -0.002 +0.000 -0.005 +0.130 +0.000 -0.002 -0.000 -0.005 +0.072 +0.009 -0.001 +0.000 -0.005 -# oxidation-state N -0.958 -# magnetic-moments N -0.030 - - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 -Shifting auxilliary hamiltonian by -0.000166 to set nElectrons=325.635175 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 26 iterations at t[s]: 1096.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.635175 magneticMoment: [ Abs: 1.14761 Tot: -0.30142 ] -ElecMinimize: Iter: 0 G: -1058.983290866418884 |grad|_K: 1.811e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768128 of unit cell: Completed after 34 iterations at t[s]: 1097.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769305 of unit cell: Completed after 32 iterations at t[s]: 1098.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576314 magneticMoment: [ Abs: 1.07927 Tot: -0.27960 ] - SubspaceRotationAdjust: set factor to 0.0842 -ElecMinimize: Iter: 1 G: -1059.037488505145575 |grad|_K: 8.177e-06 alpha: 4.754e-01 linmin: 8.501e-04 t[s]: 1099.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774776 of unit cell: Completed after 34 iterations at t[s]: 1099.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 33 iterations at t[s]: 1100.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.702777 magneticMoment: [ Abs: 1.11560 Tot: -0.34818 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 2 G: -1059.041037789542088 |grad|_K: 4.523e-06 alpha: 1.350e-01 linmin: -5.732e-03 t[s]: 1101.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770974 of unit cell: Completed after 18 iterations at t[s]: 1102.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770757 of unit cell: Completed after 26 iterations at t[s]: 1102.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.669785 magneticMoment: [ Abs: 1.14676 Tot: -0.32683 ] - SubspaceRotationAdjust: set factor to 0.0726 -ElecMinimize: Iter: 3 G: -1059.043946725692876 |grad|_K: 2.720e-06 alpha: 3.735e-01 linmin: 1.614e-03 t[s]: 1103.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769687 of unit cell: Completed after 27 iterations at t[s]: 1104.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769844 of unit cell: Completed after 18 iterations at t[s]: 1104.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.605125 magneticMoment: [ Abs: 1.13488 Tot: -0.28996 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 4 G: -1059.044759959003386 |grad|_K: 2.521e-06 alpha: 3.212e-01 linmin: -2.515e-04 t[s]: 1105.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770246 of unit cell: Completed after 26 iterations at t[s]: 1106.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770185 of unit cell: Completed after 14 iterations at t[s]: 1107.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.629965 magneticMoment: [ Abs: 1.12917 Tot: -0.30126 ] - SubspaceRotationAdjust: set factor to 0.0569 -ElecMinimize: Iter: 5 G: -1059.045366306774440 |grad|_K: 1.290e-06 alpha: 2.723e-01 linmin: 5.032e-05 t[s]: 1108.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770306 of unit cell: Completed after 18 iterations at t[s]: 1108.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770477 of unit cell: Completed after 19 iterations at t[s]: 1109.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.646165 magneticMoment: [ Abs: 1.13678 Tot: -0.31041 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 6 G: -1059.045746640214702 |grad|_K: 1.282e-06 alpha: 6.587e-01 linmin: 2.012e-04 t[s]: 1110.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769734 of unit cell: Completed after 26 iterations at t[s]: 1110.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770128 of unit cell: Completed after 25 iterations at t[s]: 1111.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.618896 magneticMoment: [ Abs: 1.13692 Tot: -0.29610 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 7 G: -1059.045927707960118 |grad|_K: 1.111e-06 alpha: 3.181e-01 linmin: -7.518e-06 t[s]: 1112.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770187 of unit cell: Completed after 17 iterations at t[s]: 1113.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770223 of unit cell: Completed after 15 iterations at t[s]: 1113.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621398 magneticMoment: [ Abs: 1.14049 Tot: -0.29625 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.046150147919661 |grad|_K: 7.898e-07 alpha: 5.166e-01 linmin: -1.383e-05 t[s]: 1114.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 19 iterations at t[s]: 1115.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770353 of unit cell: Completed after 9 iterations at t[s]: 1115.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.627312 magneticMoment: [ Abs: 1.14101 Tot: -0.29860 ] - SubspaceRotationAdjust: set factor to 0.0611 -ElecMinimize: Iter: 9 G: -1059.046281541032158 |grad|_K: 7.886e-07 alpha: 6.033e-01 linmin: -1.173e-06 t[s]: 1116.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769994 of unit cell: Completed after 25 iterations at t[s]: 1117.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 19 iterations at t[s]: 1117.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610544 magneticMoment: [ Abs: 1.13996 Tot: -0.28995 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 10 G: -1059.046360169258378 |grad|_K: 7.438e-07 alpha: 3.617e-01 linmin: 1.459e-05 t[s]: 1118.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770258 of unit cell: Completed after 17 iterations at t[s]: 1119.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770326 of unit cell: Completed after 14 iterations at t[s]: 1120.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.620312 magneticMoment: [ Abs: 1.14536 Tot: -0.29545 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 11 G: -1059.046471522304273 |grad|_K: 6.043e-07 alpha: 5.757e-01 linmin: -7.169e-05 t[s]: 1121.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770365 of unit cell: Completed after 11 iterations at t[s]: 1121.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770370 of unit cell: Completed after 3 iterations at t[s]: 1122.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.622948 magneticMoment: [ Abs: 1.14492 Tot: -0.29651 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 12 G: -1059.046555898732322 |grad|_K: 5.579e-07 alpha: 6.585e-01 linmin: -9.011e-06 t[s]: 1123.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770165 of unit cell: Completed after 19 iterations at t[s]: 1123.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770196 of unit cell: Completed after 8 iterations at t[s]: 1124.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611818 magneticMoment: [ Abs: 1.14114 Tot: -0.29055 ] - SubspaceRotationAdjust: set factor to 0.055 -ElecMinimize: Iter: 13 G: -1059.046617068089290 |grad|_K: 6.230e-07 alpha: 5.613e-01 linmin: 9.275e-05 t[s]: 1125.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770458 of unit cell: Completed after 23 iterations at t[s]: 1126.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770367 of unit cell: Completed after 14 iterations at t[s]: 1126.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624588 magneticMoment: [ Abs: 1.14204 Tot: -0.29730 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 14 G: -1059.046665683298897 |grad|_K: 5.002e-07 alpha: 3.642e-01 linmin: -1.129e-05 t[s]: 1127.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770342 of unit cell: Completed after 11 iterations at t[s]: 1128.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770330 of unit cell: Completed after 9 iterations at t[s]: 1128.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623529 magneticMoment: [ Abs: 1.14213 Tot: -0.29718 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 15 G: -1059.046712930883132 |grad|_K: 3.616e-07 alpha: 5.417e-01 linmin: 4.912e-05 t[s]: 1129.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770286 of unit cell: Completed after 11 iterations at t[s]: 1130.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770278 of unit cell: Completed after 3 iterations at t[s]: 1130.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.621661 magneticMoment: [ Abs: 1.14044 Tot: -0.29627 ] - SubspaceRotationAdjust: set factor to 0.0451 -ElecMinimize: Iter: 16 G: -1059.046742215504537 |grad|_K: 3.016e-07 alpha: 6.445e-01 linmin: -7.410e-05 t[s]: 1132.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770356 of unit cell: Completed after 14 iterations at t[s]: 1132.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770339 of unit cell: Completed after 9 iterations at t[s]: 1133.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.626854 magneticMoment: [ Abs: 1.13960 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 17 G: -1059.046758241778662 |grad|_K: 2.437e-07 alpha: 5.002e-01 linmin: 1.387e-04 t[s]: 1134.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770273 of unit cell: Completed after 14 iterations at t[s]: 1134.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770285 of unit cell: Completed after 5 iterations at t[s]: 1135.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.623587 magneticMoment: [ Abs: 1.13841 Tot: -0.29738 ] - SubspaceRotationAdjust: set factor to 0.0295 -ElecMinimize: Iter: 18 G: -1059.046766704584570 |grad|_K: 1.632e-07 alpha: 4.124e-01 linmin: 1.334e-04 t[s]: 1136.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 5 iterations at t[s]: 1137.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770300 of unit cell: Completed after 3 iterations at t[s]: 1137.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624877 magneticMoment: [ Abs: 1.13790 Tot: -0.29823 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 19 G: -1059.046772188056593 |grad|_K: 1.114e-07 alpha: 5.953e-01 linmin: 7.251e-05 t[s]: 1138.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 8 iterations at t[s]: 1139.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770314 of unit cell: Completed after 0 iterations at t[s]: 1139.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625924 magneticMoment: [ Abs: 1.13743 Tot: -0.29888 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 20 G: -1059.046774623068586 |grad|_K: 8.709e-08 alpha: 5.650e-01 linmin: -3.649e-04 t[s]: 1141.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 8 iterations at t[s]: 1141.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 0 iterations at t[s]: 1142.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624595 magneticMoment: [ Abs: 1.13682 Tot: -0.29831 ] - SubspaceRotationAdjust: set factor to 0.0303 -ElecMinimize: Iter: 21 G: -1059.046775976102936 |grad|_K: 7.066e-08 alpha: 5.055e-01 linmin: 9.523e-04 t[s]: 1143.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 3 iterations at t[s]: 1143.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1144.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624933 magneticMoment: [ Abs: 1.13650 Tot: -0.29856 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 22 G: -1059.046776897218251 |grad|_K: 5.053e-08 alpha: 5.414e-01 linmin: -1.715e-03 t[s]: 1145.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770304 of unit cell: Completed after 3 iterations at t[s]: 1145.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 0 iterations at t[s]: 1146.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625374 magneticMoment: [ Abs: 1.13624 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.0417 -ElecMinimize: Iter: 23 G: -1059.046777453737604 |grad|_K: 4.461e-08 alpha: 5.890e-01 linmin: -2.201e-03 t[s]: 1147.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 2 iterations at t[s]: 1148.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 0 iterations at t[s]: 1148.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624709 magneticMoment: [ Abs: 1.13564 Tot: -0.29867 ] - SubspaceRotationAdjust: set factor to 0.0512 -ElecMinimize: Iter: 24 G: -1059.046778011033894 |grad|_K: 4.496e-08 alpha: 7.478e-01 linmin: -9.803e-04 t[s]: 1149.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770280 of unit cell: Completed after 8 iterations at t[s]: 1150.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770287 of unit cell: Completed after 4 iterations at t[s]: 1150.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624084 magneticMoment: [ Abs: 1.13525 Tot: -0.29847 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 25 G: -1059.046778231085455 |grad|_K: 6.285e-08 alpha: 3.854e-01 linmin: 3.745e-04 t[s]: 1152.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 6 iterations at t[s]: 1152.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770297 of unit cell: Completed after 3 iterations at t[s]: 1153.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624676 magneticMoment: [ Abs: 1.13491 Tot: -0.29895 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 26 G: -1059.046778566549619 |grad|_K: 4.883e-08 alpha: 2.590e-01 linmin: 1.695e-04 t[s]: 1154.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 3 iterations at t[s]: 1154.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770312 of unit cell: Completed after 3 iterations at t[s]: 1155.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625680 magneticMoment: [ Abs: 1.13473 Tot: -0.29961 ] - SubspaceRotationAdjust: set factor to 0.0591 -ElecMinimize: Iter: 27 G: -1059.046778791964471 |grad|_K: 5.575e-08 alpha: 3.336e-01 linmin: 1.602e-03 t[s]: 1156.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 2 iterations at t[s]: 1157.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770309 of unit cell: Completed after 0 iterations at t[s]: 1157.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625348 magneticMoment: [ Abs: 1.13422 Tot: -0.29967 ] - SubspaceRotationAdjust: set factor to 0.074 -ElecMinimize: Iter: 28 G: -1059.046779113992898 |grad|_K: 5.208e-08 alpha: 3.411e-01 linmin: -1.451e-04 t[s]: 1158.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770283 of unit cell: Completed after 9 iterations at t[s]: 1159.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770296 of unit cell: Completed after 4 iterations at t[s]: 1159.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624465 magneticMoment: [ Abs: 1.13384 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.0567 -ElecMinimize: Iter: 29 G: -1059.046779275694689 |grad|_K: 4.627e-08 alpha: 1.676e-01 linmin: 1.865e-03 t[s]: 1160.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770294 of unit cell: Completed after 2 iterations at t[s]: 1161.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770292 of unit cell: Completed after 0 iterations at t[s]: 1162.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624207 magneticMoment: [ Abs: 1.13327 Tot: -0.29932 ] - SubspaceRotationAdjust: set factor to 0.075 -ElecMinimize: Iter: 30 G: -1059.046779464717247 |grad|_K: 3.710e-08 alpha: 2.664e-01 linmin: -3.170e-03 t[s]: 1163.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 5 iterations at t[s]: 1163.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770299 of unit cell: Completed after 0 iterations at t[s]: 1164.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624702 magneticMoment: [ Abs: 1.13297 Tot: -0.29966 ] - SubspaceRotationAdjust: set factor to 0.0674 -ElecMinimize: Iter: 31 G: -1059.046779591148152 |grad|_K: 2.848e-08 alpha: 2.256e-01 linmin: -9.083e-04 t[s]: 1165.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 0 iterations at t[s]: 1165.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770305 of unit cell: Completed after 3 iterations at t[s]: 1166.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625065 magneticMoment: [ Abs: 1.13266 Tot: -0.30003 ] - SubspaceRotationAdjust: set factor to 0.0797 -ElecMinimize: Iter: 32 G: -1059.046779693713233 |grad|_K: 2.860e-08 alpha: 4.703e-01 linmin: 2.769e-03 t[s]: 1167.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770295 of unit cell: Completed after 4 iterations at t[s]: 1168.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770298 of unit cell: Completed after 0 iterations at t[s]: 1168.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624635 magneticMoment: [ Abs: 1.13234 Tot: -0.29995 ] - SubspaceRotationAdjust: set factor to 0.0677 -ElecMinimize: Iter: 33 G: -1059.046779772069158 |grad|_K: 2.745e-08 alpha: 3.146e-01 linmin: 2.165e-03 t[s]: 1169.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770302 of unit cell: Completed after 2 iterations at t[s]: 1170.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770301 of unit cell: Completed after 0 iterations at t[s]: 1170.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.13216 Tot: -0.30021 ] - SubspaceRotationAdjust: set factor to 0.0684 -ElecMinimize: Iter: 34 G: -1059.046779821362861 |grad|_K: 1.976e-08 alpha: 2.469e-01 linmin: -1.788e-03 t[s]: 1172.08 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.630e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.881 5.971 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.911 5.972 5.955 5.940 2.985 5.907 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.121 16.673 16.689 16.624 13.885 11.120 16.666 16.705 16.624 13.885 11.927 16.666 16.705 16.624 13.885 11.121 16.760 16.705 16.624 13.885 -# coordination-number N 1.070 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120254 -EvdW_8 = -0.212354 - -# Ionic positions in cartesian coordinates: -ion C 15.513589699467934 8.969768049169026 29.577707206263256 1 -ion C 6.490520273852209 0.179656192304273 23.705216394929625 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342713172835330 9.017891590952946 29.255138109339907 1 -ion C 0.310090794941492 0.179303375266515 23.435899315844363 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.476521510862227 3.597598196010306 29.254937888561834 1 -ion C 9.567248529652288 5.531604084143448 23.981093782391426 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.218858437876570 3.595756776067144 28.988578170113779 1 -ion C 3.393962304686725 5.535363343576593 23.705219667585578 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.130759675886397 0.024630462685883 31.038269838793649 1 -ion Hf 12.534749047901165 7.247441299659646 26.585565178081168 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.036456040784331 0.020718241557410 30.774077391624296 1 -ion Hf 6.390322986524339 7.246683571027337 26.318675574252278 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.265959380656732 5.357643989693262 31.490221199036686 1 -ion Hf 9.468584616565195 1.922614814455714 26.318712727774763 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.429057862367344 5.301199526526282 31.577620963542770 1 -ion Hf 3.295617284559045 1.905445324282419 26.016644405210027 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.253118224480751 5.349356822255770 35.271348353379487 1 - -# Forces in Cartesian coordinates: -force C -0.000277535861237 -0.000152580765399 0.008352803163811 1 -force C 0.000188665106962 -0.000171158534127 0.002134415006832 1 -force C 0.000148641942350 0.000085627054812 -0.003293023585647 0 -force C 0.000162775651584 0.000094089756020 -0.003992971161597 0 -force C -0.001087171751169 -0.000604430356602 0.023343431350729 0 -force C 0.000020202100229 0.004191701608925 0.003307755851012 1 -force C -0.000342673354279 -0.000201244995970 0.002187701075539 1 -force C 0.000217023697921 0.000115306657161 -0.003318374609503 0 -force C 0.000162661058803 -0.000119625032659 -0.003800240438371 0 -force C -0.001007375911257 -0.000582474450360 0.023389854481022 0 -force C 0.003642140551155 -0.002080449606259 0.003360364666265 1 -force C -0.000134283790467 -0.000076072266035 0.002887805038117 1 -force C 0.000207814447620 0.000130405740211 -0.003317887318047 0 -force C -0.000022476366621 0.000200442093051 -0.003800112106793 0 -force C -0.001005460454939 -0.000581346999986 0.023198065087277 0 -force C -0.003675714737327 -0.002153292755389 0.003320421440075 1 -force C -0.000055294629132 0.000251629221638 0.002138593305189 1 -force C 0.000140773023609 0.000080935342769 -0.002936152298065 0 -force C 0.000335854902967 0.000193882075701 -0.003757817422682 0 -force C -0.001066246800063 -0.000640750361712 0.023343878047125 0 -force Hf -0.002871435157834 0.001629952276709 0.004134003319867 1 -force Hf -0.000056493963802 -0.000043796095479 0.002317740870449 1 -force Hf 0.000438624506996 0.000253484744077 -0.001514162110767 0 -force Hf -0.000515237291081 -0.000116647724203 0.011660662485938 0 -force Hf 0.001137253414224 0.000657551466086 -0.023813568846382 0 -force Hf 0.002539122257454 0.001456531605883 0.004471415791763 1 -force Hf -0.000092914624332 -0.000056491413678 0.002263138177761 1 -force Hf 0.000513618839995 -0.000043847623801 -0.002854192657260 0 -force Hf -0.000250949851647 -0.000144994809914 0.011753776875972 0 -force Hf 0.001272869332630 0.000667495183856 -0.023896054657333 0 -force Hf 0.000950430185684 0.000532003067903 -0.010461397496637 1 -force Hf -0.000098690349794 -0.000050245368190 0.002278316303352 1 -force Hf 0.000217885929760 0.000469635587609 -0.002851631693715 0 -force Hf -0.000374191194907 -0.000216020048515 0.012050924246315 0 -force Hf 0.001212947614041 0.000770310793119 -0.023895878739874 0 -force Hf -0.000008430748798 -0.003289395744844 0.004172119483942 1 -force Hf -0.000058311478496 -0.000025034826853 0.001387462618472 1 -force Hf 0.000730665837396 0.000421655718374 -0.002840531791514 0 -force Hf -0.000358206938982 -0.000387543118798 0.011661167157768 0 -force Hf 0.001182072923652 0.000684068352191 -0.023613585398884 0 -force N -0.000253115418300 -0.000278761130465 -0.035386871733587 1 - -# Energy components: - A_diel = -0.6118388452893918 - Eewald = 38749.0553856746046222 - EH = 39728.1279658669227501 - Eloc = -79546.2562491338321706 - Enl = -270.1410790056738165 - EvdW = -0.3326080487741668 - Exc = -796.6406216852557236 - Exc_core = 594.6255026577516674 - KE = 421.2684762030652337 - MuShift = -0.0086197941512999 -------------------------------------- - Etot = -1120.9136861106244396 - TS = 0.0018157133271025 -------------------------------------- - F = -1120.9155018239514447 - muN = -61.8687220025886688 -------------------------------------- - G = -1059.0467798213628612 - -IonicMinimize: Iter: 3 G: -1059.046779821362861 |grad|_K: 5.678e-03 alpha: 1.686e-01 linmin: -4.836e-01 t[s]: 1177.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.239 -0.234 -0.233 -0.209 -0.202 -0.232 -0.234 -0.233 -0.210 -0.202 -0.232 -0.231 -0.233 -0.210 -0.202 -0.233 -0.234 -0.233 -0.210 -0.202 -# magnetic-moments C -0.002 -0.000 -0.005 -0.006 -0.176 -0.005 +0.000 -0.005 -0.013 -0.170 -0.005 +0.002 -0.005 -0.013 -0.018 -0.003 -0.000 -0.003 -0.013 -0.176 -# oxidation-state Hf +0.596 +0.249 +0.243 +0.242 +0.116 +0.598 +0.250 +0.246 +0.242 +0.116 -0.061 +0.250 +0.246 +0.242 +0.116 +0.596 +0.254 +0.246 +0.242 +0.117 -# magnetic-moments Hf +0.069 +0.004 +0.002 +0.000 -0.005 +0.082 +0.000 -0.001 +0.000 -0.005 +0.124 +0.000 -0.001 -0.000 -0.005 +0.069 +0.008 -0.001 +0.000 -0.005 -# oxidation-state N -0.931 -# magnetic-moments N -0.024 - - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 -Shifting auxilliary hamiltonian by -0.000014 to set nElectrons=325.624853 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 32 iterations at t[s]: 1179.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624853 magneticMoment: [ Abs: 1.12698 Tot: -0.30078 ] -ElecMinimize: Iter: 0 G: -1058.956636512528348 |grad|_K: 2.221e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767601 of unit cell: Completed after 32 iterations at t[s]: 1180.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769336 of unit cell: Completed after 30 iterations at t[s]: 1181.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541988 magneticMoment: [ Abs: 1.08064 Tot: -0.26351 ] - SubspaceRotationAdjust: set factor to 0.0598 -ElecMinimize: Iter: 1 G: -1059.037485693922235 |grad|_K: 7.883e-06 alpha: 4.713e-01 linmin: 1.044e-03 t[s]: 1182.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773349 of unit cell: Completed after 32 iterations at t[s]: 1183.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771381 of unit cell: Completed after 29 iterations at t[s]: 1183.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.688075 magneticMoment: [ Abs: 1.11237 Tot: -0.34208 ] - SubspaceRotationAdjust: set factor to 0.0362 -ElecMinimize: Iter: 2 G: -1059.042620918774219 |grad|_K: 4.989e-06 alpha: 2.251e-01 linmin: -2.281e-03 t[s]: 1185.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770948 of unit cell: Completed after 25 iterations at t[s]: 1185.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770571 of unit cell: Completed after 25 iterations at t[s]: 1186.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.624565 magneticMoment: [ Abs: 1.11878 Tot: -0.30695 ] - SubspaceRotationAdjust: set factor to 0.0434 -ElecMinimize: Iter: 3 G: -1059.046251741336846 |grad|_K: 2.458e-06 alpha: 4.069e-01 linmin: 4.305e-04 t[s]: 1187.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770213 of unit cell: Completed after 19 iterations at t[s]: 1187.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770060 of unit cell: Completed after 18 iterations at t[s]: 1188.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589538 magneticMoment: [ Abs: 1.11315 Tot: -0.28705 ] - SubspaceRotationAdjust: set factor to 0.0452 -ElecMinimize: Iter: 4 G: -1059.047457821508033 |grad|_K: 1.911e-06 alpha: 5.740e-01 linmin: -1.506e-04 t[s]: 1189.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770822 of unit cell: Completed after 27 iterations at t[s]: 1190.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770603 of unit cell: Completed after 23 iterations at t[s]: 1190.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.625281 magneticMoment: [ Abs: 1.11908 Tot: -0.30540 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 5 G: -1059.047978130914544 |grad|_K: 1.589e-06 alpha: 4.068e-01 linmin: 3.492e-06 t[s]: 1191.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770456 of unit cell: Completed after 18 iterations at t[s]: 1192.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770357 of unit cell: Completed after 15 iterations at t[s]: 1192.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.603774 magneticMoment: [ Abs: 1.12352 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0448 -ElecMinimize: Iter: 6 G: -1059.048568169994951 |grad|_K: 1.340e-06 alpha: 6.700e-01 linmin: 4.291e-05 t[s]: 1194.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770260 of unit cell: Completed after 17 iterations at t[s]: 1194.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770244 of unit cell: Completed after 9 iterations at t[s]: 1195.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.590111 magneticMoment: [ Abs: 1.12845 Tot: -0.28570 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 7 G: -1059.049055745730811 |grad|_K: 1.339e-06 alpha: 7.800e-01 linmin: 1.703e-05 t[s]: 1196.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770861 of unit cell: Completed after 26 iterations at t[s]: 1196.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770659 of unit cell: Completed after 23 iterations at t[s]: 1197.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613784 magneticMoment: [ Abs: 1.13419 Tot: -0.29734 ] - SubspaceRotationAdjust: set factor to 0.0474 -ElecMinimize: Iter: 8 G: -1059.049380813530433 |grad|_K: 1.339e-06 alpha: 5.195e-01 linmin: 9.415e-06 t[s]: 1198.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770335 of unit cell: Completed after 25 iterations at t[s]: 1199.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770315 of unit cell: Completed after 9 iterations at t[s]: 1199.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.586763 magneticMoment: [ Abs: 1.13357 Tot: -0.28271 ] - SubspaceRotationAdjust: set factor to 0.0425 -ElecMinimize: Iter: 9 G: -1059.049725544988860 |grad|_K: 1.295e-06 alpha: 5.514e-01 linmin: -1.821e-05 t[s]: 1200.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770470 of unit cell: Completed after 17 iterations at t[s]: 1201.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770513 of unit cell: Completed after 14 iterations at t[s]: 1202.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596692 magneticMoment: [ Abs: 1.14003 Tot: -0.28713 ] - SubspaceRotationAdjust: set factor to 0.0468 -ElecMinimize: Iter: 10 G: -1059.050141972671554 |grad|_K: 1.182e-06 alpha: 7.100e-01 linmin: -1.521e-06 t[s]: 1203.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 19 iterations at t[s]: 1203.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1204.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.607780 magneticMoment: [ Abs: 1.14330 Tot: -0.29202 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 11 G: -1059.050473952249376 |grad|_K: 1.102e-06 alpha: 6.813e-01 linmin: 2.210e-06 t[s]: 1205.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770359 of unit cell: Completed after 24 iterations at t[s]: 1206.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770409 of unit cell: Completed after 14 iterations at t[s]: 1206.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591872 magneticMoment: [ Abs: 1.13929 Tot: -0.28327 ] - SubspaceRotationAdjust: set factor to 0.0421 -ElecMinimize: Iter: 12 G: -1059.050717522472496 |grad|_K: 1.042e-06 alpha: 5.756e-01 linmin: -7.352e-06 t[s]: 1207.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770766 of unit cell: Completed after 25 iterations at t[s]: 1208.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770676 of unit cell: Completed after 15 iterations at t[s]: 1209.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613203 magneticMoment: [ Abs: 1.13943 Tot: -0.29370 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 13 G: -1059.050879499006896 |grad|_K: 7.873e-07 alpha: 4.270e-01 linmin: 6.807e-06 t[s]: 1210.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770607 of unit cell: Completed after 15 iterations at t[s]: 1210.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770586 of unit cell: Completed after 11 iterations at t[s]: 1211.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610592 magneticMoment: [ Abs: 1.13735 Tot: -0.29216 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.050998315367451 |grad|_K: 5.682e-07 alpha: 5.499e-01 linmin: 6.967e-06 t[s]: 1212.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770493 of unit cell: Completed after 17 iterations at t[s]: 1212.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770480 of unit cell: Completed after 5 iterations at t[s]: 1213.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606017 magneticMoment: [ Abs: 1.13512 Tot: -0.28971 ] - SubspaceRotationAdjust: set factor to 0.0335 -ElecMinimize: Iter: 15 G: -1059.051068349557681 |grad|_K: 4.494e-07 alpha: 6.217e-01 linmin: -5.859e-05 t[s]: 1214.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770597 of unit cell: Completed after 17 iterations at t[s]: 1215.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770574 of unit cell: Completed after 9 iterations at t[s]: 1215.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.613761 magneticMoment: [ Abs: 1.13430 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0275 -ElecMinimize: Iter: 16 G: -1059.051103652890106 |grad|_K: 3.088e-07 alpha: 4.976e-01 linmin: 1.666e-04 t[s]: 1216.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 14 iterations at t[s]: 1217.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1217.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611332 magneticMoment: [ Abs: 1.13244 Tot: -0.29256 ] - SubspaceRotationAdjust: set factor to 0.0293 -ElecMinimize: Iter: 17 G: -1059.051121475185255 |grad|_K: 2.101e-07 alpha: 5.387e-01 linmin: -5.187e-04 t[s]: 1218.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770512 of unit cell: Completed after 12 iterations at t[s]: 1219.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770511 of unit cell: Completed after 0 iterations at t[s]: 1219.91 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610561 magneticMoment: [ Abs: 1.13117 Tot: -0.29231 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 18 G: -1059.051130401153614 |grad|_K: 1.698e-07 alpha: 5.681e-01 linmin: -5.309e-04 t[s]: 1220.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770544 of unit cell: Completed after 12 iterations at t[s]: 1221.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770542 of unit cell: Completed after 0 iterations at t[s]: 1222.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612701 magneticMoment: [ Abs: 1.13054 Tot: -0.29354 ] - SubspaceRotationAdjust: set factor to 0.0305 -ElecMinimize: Iter: 19 G: -1059.051135759106273 |grad|_K: 1.341e-07 alpha: 5.234e-01 linmin: 7.885e-04 t[s]: 1222.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 9 iterations at t[s]: 1223.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 0 iterations at t[s]: 1224.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611039 magneticMoment: [ Abs: 1.12962 Tot: -0.29289 ] - SubspaceRotationAdjust: set factor to 0.0354 -ElecMinimize: Iter: 20 G: -1059.051139368173835 |grad|_K: 1.076e-07 alpha: 5.833e-01 linmin: -1.698e-03 t[s]: 1225.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 9 iterations at t[s]: 1225.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 0 iterations at t[s]: 1226.24 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610146 magneticMoment: [ Abs: 1.12896 Tot: -0.29258 ] - SubspaceRotationAdjust: set factor to 0.0409 -ElecMinimize: Iter: 21 G: -1059.051141579406476 |grad|_K: 1.037e-07 alpha: 5.243e-01 linmin: -6.695e-04 t[s]: 1227.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 11 iterations at t[s]: 1227.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1228.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611889 magneticMoment: [ Abs: 1.12862 Tot: -0.29365 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 22 G: -1059.051143367105851 |grad|_K: 1.098e-07 alpha: 4.648e-01 linmin: 1.061e-03 t[s]: 1229.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770521 of unit cell: Completed after 4 iterations at t[s]: 1229.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1230.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611121 magneticMoment: [ Abs: 1.12787 Tot: -0.29357 ] - SubspaceRotationAdjust: set factor to 0.0484 -ElecMinimize: Iter: 23 G: -1059.051145442323104 |grad|_K: 9.875e-08 alpha: 5.149e-01 linmin: -6.409e-04 t[s]: 1231.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770496 of unit cell: Completed after 11 iterations at t[s]: 1232.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770502 of unit cell: Completed after 3 iterations at t[s]: 1232.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.609730 magneticMoment: [ Abs: 1.12737 Tot: -0.29310 ] - SubspaceRotationAdjust: set factor to 0.0453 -ElecMinimize: Iter: 24 G: -1059.051146790782695 |grad|_K: 1.104e-07 alpha: 3.982e-01 linmin: -2.242e-04 t[s]: 1233.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770528 of unit cell: Completed after 9 iterations at t[s]: 1234.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770523 of unit cell: Completed after 3 iterations at t[s]: 1234.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611124 magneticMoment: [ Abs: 1.12713 Tot: -0.29406 ] - SubspaceRotationAdjust: set factor to 0.0496 -ElecMinimize: Iter: 25 G: -1059.051148160330058 |grad|_K: 8.457e-08 alpha: 3.260e-01 linmin: -9.584e-05 t[s]: 1235.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770535 of unit cell: Completed after 5 iterations at t[s]: 1236.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770543 of unit cell: Completed after 5 iterations at t[s]: 1236.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.612340 magneticMoment: [ Abs: 1.12691 Tot: -0.29493 ] - SubspaceRotationAdjust: set factor to 0.0519 -ElecMinimize: Iter: 26 G: -1059.051149424998130 |grad|_K: 9.130e-08 alpha: 5.237e-01 linmin: 9.461e-04 t[s]: 1237.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770510 of unit cell: Completed after 8 iterations at t[s]: 1238.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 4 iterations at t[s]: 1238.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610715 magneticMoment: [ Abs: 1.12644 Tot: -0.29429 ] - SubspaceRotationAdjust: set factor to 0.0447 -ElecMinimize: Iter: 27 G: -1059.051150414059293 |grad|_K: 7.537e-08 alpha: 3.611e-01 linmin: 5.431e-04 t[s]: 1239.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770516 of unit cell: Completed after 3 iterations at t[s]: 1240.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770515 of unit cell: Completed after 0 iterations at t[s]: 1241.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610344 magneticMoment: [ Abs: 1.12622 Tot: -0.29426 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 28 G: -1059.051151283274976 |grad|_K: 5.818e-08 alpha: 4.513e-01 linmin: -5.706e-04 t[s]: 1242.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 5 iterations at t[s]: 1242.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770531 of unit cell: Completed after 0 iterations at t[s]: 1243.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611388 magneticMoment: [ Abs: 1.12632 Tot: -0.29492 ] - SubspaceRotationAdjust: set factor to 0.0536 -ElecMinimize: Iter: 29 G: -1059.051151882240447 |grad|_K: 4.397e-08 alpha: 4.893e-01 linmin: -9.871e-04 t[s]: 1244.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 3 iterations at t[s]: 1244.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770532 of unit cell: Completed after 0 iterations at t[s]: 1245.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611485 magneticMoment: [ Abs: 1.12625 Tot: -0.29506 ] - SubspaceRotationAdjust: set factor to 0.0615 -ElecMinimize: Iter: 30 G: -1059.051152218580910 |grad|_K: 4.015e-08 alpha: 4.765e-01 linmin: -9.746e-04 t[s]: 1246.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770519 of unit cell: Completed after 4 iterations at t[s]: 1246.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770520 of unit cell: Completed after 0 iterations at t[s]: 1247.37 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610672 magneticMoment: [ Abs: 1.12610 Tot: -0.29472 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 31 G: -1059.051152462498521 |grad|_K: 3.740e-08 alpha: 4.149e-01 linmin: 1.611e-03 t[s]: 1248.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1248.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770526 of unit cell: Completed after 0 iterations at t[s]: 1249.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611065 magneticMoment: [ Abs: 1.12620 Tot: -0.29503 ] - SubspaceRotationAdjust: set factor to 0.0701 -ElecMinimize: Iter: 32 G: -1059.051152629459011 |grad|_K: 3.032e-08 alpha: 3.767e-01 linmin: -1.210e-03 t[s]: 1250.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 3 iterations at t[s]: 1250.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770534 of unit cell: Completed after 0 iterations at t[s]: 1251.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611555 magneticMoment: [ Abs: 1.12620 Tot: -0.29535 ] - SubspaceRotationAdjust: set factor to 0.0772 -ElecMinimize: Iter: 33 G: -1059.051152774436787 |grad|_K: 2.710e-08 alpha: 4.204e-01 linmin: -1.590e-03 t[s]: 1252.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 2 iterations at t[s]: 1253.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770527 of unit cell: Completed after 0 iterations at t[s]: 1253.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611122 magneticMoment: [ Abs: 1.12586 Tot: -0.29515 ] - SubspaceRotationAdjust: set factor to 0.0965 -ElecMinimize: Iter: 34 G: -1059.051152894101733 |grad|_K: 2.491e-08 alpha: 4.325e-01 linmin: -1.317e-03 t[s]: 1254.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770517 of unit cell: Completed after 3 iterations at t[s]: 1255.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770518 of unit cell: Completed after 0 iterations at t[s]: 1255.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610484 magneticMoment: [ Abs: 1.12551 Tot: -0.29490 ] - SubspaceRotationAdjust: set factor to 0.0957 -ElecMinimize: Iter: 35 G: -1059.051152992999278 |grad|_K: 2.768e-08 alpha: 4.212e-01 linmin: 1.116e-04 t[s]: 1256.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 1 iterations at t[s]: 1257.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770524 of unit cell: Completed after 0 iterations at t[s]: 1257.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.610851 magneticMoment: [ Abs: 1.12541 Tot: -0.29529 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 36 G: -1059.051153096564803 |grad|_K: 2.821e-08 alpha: 3.931e-01 linmin: -4.525e-04 t[s]: 1258.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770540 of unit cell: Completed after 3 iterations at t[s]: 1259.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770533 of unit cell: Completed after 1 iterations at t[s]: 1260.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611401 magneticMoment: [ Abs: 1.12545 Tot: -0.29573 ] - SubspaceRotationAdjust: set factor to 0.117 -ElecMinimize: Iter: 37 G: -1059.051153143655711 |grad|_K: 3.122e-08 alpha: 2.196e-01 linmin: 5.439e-04 t[s]: 1261.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1261.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770530 of unit cell: Completed after 0 iterations at t[s]: 1262.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.12507 Tot: -0.29583 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 38 G: -1059.051153235267066 |grad|_K: 3.455e-08 alpha: 2.839e-01 linmin: -7.564e-07 t[s]: 1263.16 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.501e-08 - -Computing DFT-D3 correction: -# coordination-number C 5.872 5.969 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.911 5.971 5.955 5.940 2.985 5.907 5.969 5.956 5.940 2.985 -# coordination-number Hf 11.113 16.670 16.683 16.624 13.885 11.112 16.662 16.698 16.624 13.885 11.982 16.662 16.698 16.624 13.885 11.114 16.762 16.698 16.624 13.885 -# coordination-number N 1.077 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.08 -EvdW_6 = -0.120257 -EvdW_8 = -0.212423 - -# Ionic positions in cartesian coordinates: -ion C 15.512658586508110 8.969229237090611 29.604808451658279 1 -ion C 6.491045292290731 0.179172300087911 23.711787977524189 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.342841792344473 9.032170697108137 29.264002092347038 1 -ion C 0.309103038418022 0.178727509780944 23.442553335702843 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.488971465664573 3.590573888554412 29.263946286636848 1 -ion C 9.566872401316530 5.531386125013957 23.989366987457235 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.206421027281257 3.588493650719824 28.997420650629124 1 -ion C 3.393798564679466 5.536065923160873 23.711790027323001 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.121259261765539 0.029976670312269 31.052868104297186 1 -ion Hf 12.535668433526199 7.247953447280506 26.592068323339987 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.044906885968291 0.025529184369730 30.789928307170197 1 -ion Hf 6.388969481112943 7.247079316459255 26.325174160983259 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.269042626641930 5.359366530484856 31.446341211980034 1 -ion Hf 9.468232191395098 1.921246023766405 26.325187019872299 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.428838749096787 5.290352403109150 31.592298341500101 1 -ion Hf 3.295497398659165 1.905381745576467 26.021291769163668 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.252146215257717 5.348454029763146 35.171357152947721 1 - -# Forces in Cartesian coordinates: -force C -0.000245396234880 -0.000133018427501 0.007300324401938 1 -force C 0.000248042312943 -0.000205646747531 0.001860744800879 1 -force C 0.000154444946852 0.000089030939146 -0.002997326546104 0 -force C 0.000160537378230 0.000092840566913 -0.003925986144121 0 -force C -0.001096961520995 -0.000608168834532 0.023390957893542 0 -force C 0.000042589973823 0.003017898500597 0.001816849585111 1 -force C -0.000379836022532 -0.000221333268591 0.001903374397175 1 -force C 0.000189250980531 0.000121464926027 -0.003030065111473 0 -force C 0.000161663660804 -0.000146393599791 -0.003732497432886 0 -force C -0.001005230825547 -0.000580950684601 0.023449705904425 0 -force C 0.002634273689238 -0.001478676394118 0.001851060254573 1 -force C -0.000107333543626 -0.000060467641809 0.002426078530285 1 -force C 0.000199395190848 0.000103433172473 -0.003029877359792 0 -force C -0.000046250098709 0.000213149849917 -0.003732237977132 0 -force C -0.001005083924229 -0.000581612479211 0.023278085473437 0 -force C -0.002422771787028 -0.001417079912313 0.001832537526709 1 -force C -0.000053809031958 0.000319088929691 0.001865340490761 1 -force C 0.000121023600955 0.000069678175721 -0.002520729438845 0 -force C 0.000356182809688 0.000205698489690 -0.003677671550779 0 -force C -0.001074760506875 -0.000647729563367 0.023391590569073 0 -force Hf -0.001997105569410 0.001045190308656 0.003938387345707 1 -force Hf 0.000727979013325 0.000414975956236 0.001266927941051 1 -force Hf 0.000416958983862 0.000240950233620 -0.000950796281461 0 -force Hf -0.000518437135258 -0.000102129765175 0.011487123119618 0 -force Hf 0.001178086052679 0.000681481121010 -0.023916636593942 0 -force Hf 0.001747343390353 0.000973230704563 0.004122468902407 1 -force Hf -0.000727725957644 0.000387820880919 0.001258892951274 1 -force Hf 0.000485306567641 -0.000192811089226 -0.002204549710230 0 -force Hf -0.000239845852177 -0.000138666475642 0.011591843205341 0 -force Hf 0.001245533806484 0.000695563723323 -0.024007179496418 0 -force Hf 0.000408179480768 0.000247953408330 -0.014794663207653 1 -force Hf -0.000024821523428 -0.000825311627595 0.001277560067934 1 -force Hf 0.000074182885854 0.000519149302728 -0.002202439591788 0 -force Hf -0.000376926968580 -0.000217515582651 0.011850748804728 0 -force Hf 0.001223623013184 0.000732713000232 -0.024006668753065 0 -force Hf -0.000037257393434 -0.002235498520683 0.003986590420416 1 -force Hf -0.000036196490403 -0.000013196791446 0.000914117419013 1 -force Hf 0.000820878432343 0.000474063928359 -0.002178960969781 0 -force Hf -0.000347322884425 -0.000397729331052 0.011487448888978 0 -force Hf 0.001181326773455 0.000683499980671 -0.023752719314876 0 -force N -0.000257049430398 -0.000315738644406 -0.024827195918479 1 - -# Energy components: - A_diel = -0.6269840396748644 - Eewald = 38751.3403470910270698 - EH = 39729.4054605848286883 - Eloc = -79549.8314249258983182 - Enl = -270.1434151435408921 - EvdW = -0.3326799817897925 - Exc = -796.6546182001472971 - Exc_core = 594.6256431408623939 - KE = 421.3105981131880071 - MuShift = -0.0084308612387170 -------------------------------------- - Etot = -1120.9155042223871988 - TS = 0.0017688078817831 -------------------------------------- - F = -1120.9172730302689160 - muN = -61.8661197950019215 -------------------------------------- - G = -1059.0511532352670656 - -IonicMinimize: Iter: 4 G: -1059.051153235267066 |grad|_K: 4.455e-03 alpha: 2.497e-01 linmin: -4.021e-01 t[s]: 1267.28 - -#--- Lowdin population analysis --- -# oxidation-state C -0.241 -0.234 -0.233 -0.209 -0.204 -0.232 -0.234 -0.233 -0.210 -0.204 -0.232 -0.231 -0.233 -0.210 -0.205 -0.233 -0.234 -0.233 -0.210 -0.204 -# magnetic-moments C -0.003 +0.000 -0.005 -0.006 -0.179 -0.004 +0.001 -0.005 -0.013 -0.175 -0.004 +0.002 -0.005 -0.013 -0.017 -0.003 +0.000 -0.003 -0.013 -0.179 -# oxidation-state Hf +0.600 +0.250 +0.244 +0.242 +0.116 +0.603 +0.252 +0.247 +0.242 +0.116 -0.073 +0.252 +0.247 +0.242 +0.116 +0.600 +0.254 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.074 +0.005 +0.001 +0.000 -0.005 +0.085 +0.002 -0.001 +0.000 -0.005 +0.115 +0.002 -0.001 +0.000 -0.005 +0.074 +0.007 -0.000 +0.000 -0.004 -# oxidation-state N -0.911 -# magnetic-moments N -0.019 - - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 -Shifting auxilliary hamiltonian by -0.000075 to set nElectrons=325.611157 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770966 of unit cell: Completed after 25 iterations at t[s]: 1269.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.611157 magneticMoment: [ Abs: 1.11860 Tot: -0.29673 ] -ElecMinimize: Iter: 0 G: -1058.921565900109954 |grad|_K: 2.668e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.768375 of unit cell: Completed after 33 iterations at t[s]: 1270.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769880 of unit cell: Completed after 32 iterations at t[s]: 1271.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552225 magneticMoment: [ Abs: 1.07044 Tot: -0.27201 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 1 G: -1059.037084493630573 |grad|_K: 8.265e-06 alpha: 4.665e-01 linmin: 1.150e-03 t[s]: 1272.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773990 of unit cell: Completed after 33 iterations at t[s]: 1273.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771948 of unit cell: Completed after 30 iterations at t[s]: 1273.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.701689 magneticMoment: [ Abs: 1.11721 Tot: -0.35076 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 2 G: -1059.042639117715453 |grad|_K: 7.448e-06 alpha: 2.197e-01 linmin: -1.878e-03 t[s]: 1274.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770738 of unit cell: Completed after 28 iterations at t[s]: 1275.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770552 of unit cell: Completed after 19 iterations at t[s]: 1275.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.589403 magneticMoment: [ Abs: 1.13040 Tot: -0.28820 ] - SubspaceRotationAdjust: set factor to 0.0534 -ElecMinimize: Iter: 3 G: -1059.047635134696748 |grad|_K: 3.479e-06 alpha: 2.500e-01 linmin: 4.214e-04 t[s]: 1276.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770450 of unit cell: Completed after 18 iterations at t[s]: 1277.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770331 of unit cell: Completed after 18 iterations at t[s]: 1278.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580281 magneticMoment: [ Abs: 1.10314 Tot: -0.28042 ] - SubspaceRotationAdjust: set factor to 0.0541 -ElecMinimize: Iter: 4 G: -1059.049905435314713 |grad|_K: 2.122e-06 alpha: 5.385e-01 linmin: -3.429e-04 t[s]: 1279.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770664 of unit cell: Completed after 23 iterations at t[s]: 1279.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770780 of unit cell: Completed after 18 iterations at t[s]: 1280.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.606869 magneticMoment: [ Abs: 1.11524 Tot: -0.29467 ] - SubspaceRotationAdjust: set factor to 0.0619 -ElecMinimize: Iter: 5 G: -1059.051056129200788 |grad|_K: 1.970e-06 alpha: 7.282e-01 linmin: 6.501e-05 t[s]: 1281.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769826 of unit cell: Completed after 27 iterations at t[s]: 1281.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770195 of unit cell: Completed after 25 iterations at t[s]: 1282.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563898 magneticMoment: [ Abs: 1.12024 Tot: -0.27161 ] - SubspaceRotationAdjust: set factor to 0.0521 -ElecMinimize: Iter: 6 G: -1059.051675926348025 |grad|_K: 2.071e-06 alpha: 4.581e-01 linmin: -1.172e-05 t[s]: 1283.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770699 of unit cell: Completed after 25 iterations at t[s]: 1284.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 14 iterations at t[s]: 1284.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595854 magneticMoment: [ Abs: 1.12985 Tot: -0.28657 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 7 G: -1059.052440568785869 |grad|_K: 1.685e-06 alpha: 5.107e-01 linmin: 1.855e-05 t[s]: 1285.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770590 of unit cell: Completed after 19 iterations at t[s]: 1286.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770529 of unit cell: Completed after 14 iterations at t[s]: 1286.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576550 magneticMoment: [ Abs: 1.12615 Tot: -0.27449 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 8 G: -1059.053127590767190 |grad|_K: 1.428e-06 alpha: 6.941e-01 linmin: -5.949e-06 t[s]: 1287.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770686 of unit cell: Completed after 18 iterations at t[s]: 1288.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770702 of unit cell: Completed after 4 iterations at t[s]: 1288.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583966 magneticMoment: [ Abs: 1.13423 Tot: -0.27734 ] - SubspaceRotationAdjust: set factor to 0.0545 -ElecMinimize: Iter: 9 G: -1059.053672020346539 |grad|_K: 1.344e-06 alpha: 7.649e-01 linmin: -7.384e-06 t[s]: 1289.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 14 iterations at t[s]: 1290.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770693 of unit cell: Completed after 0 iterations at t[s]: 1291.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581760 magneticMoment: [ Abs: 1.14073 Tot: -0.27532 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 10 G: -1059.054151441172280 |grad|_K: 1.201e-06 alpha: 7.599e-01 linmin: 1.271e-05 t[s]: 1292.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770851 of unit cell: Completed after 15 iterations at t[s]: 1292.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770840 of unit cell: Completed after 9 iterations at t[s]: 1293.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593853 magneticMoment: [ Abs: 1.13801 Tot: -0.28037 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 11 G: -1059.054505257623077 |grad|_K: 1.026e-06 alpha: 7.045e-01 linmin: -1.677e-05 t[s]: 1294.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770504 of unit cell: Completed after 24 iterations at t[s]: 1294.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770576 of unit cell: Completed after 15 iterations at t[s]: 1295.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578140 magneticMoment: [ Abs: 1.13651 Tot: -0.27220 ] - SubspaceRotationAdjust: set factor to 0.0464 -ElecMinimize: Iter: 12 G: -1059.054709288746153 |grad|_K: 9.802e-07 alpha: 5.549e-01 linmin: 2.091e-06 t[s]: 1296.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771010 of unit cell: Completed after 25 iterations at t[s]: 1296.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770848 of unit cell: Completed after 19 iterations at t[s]: 1297.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.598303 magneticMoment: [ Abs: 1.13921 Tot: -0.28238 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 13 G: -1059.054824823392892 |grad|_K: 6.621e-07 alpha: 3.442e-01 linmin: 2.196e-07 t[s]: 1298.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770808 of unit cell: Completed after 11 iterations at t[s]: 1299.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770779 of unit cell: Completed after 11 iterations at t[s]: 1299.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.596244 magneticMoment: [ Abs: 1.13794 Tot: -0.28129 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 14 G: -1059.054915585846175 |grad|_K: 4.721e-07 alpha: 5.936e-01 linmin: 1.028e-05 t[s]: 1300.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770685 of unit cell: Completed after 16 iterations at t[s]: 1301.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770679 of unit cell: Completed after 3 iterations at t[s]: 1301.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.591380 magneticMoment: [ Abs: 1.13571 Tot: -0.27879 ] - SubspaceRotationAdjust: set factor to 0.0355 -ElecMinimize: Iter: 15 G: -1059.054964715002370 |grad|_K: 3.781e-07 alpha: 6.322e-01 linmin: -6.579e-05 t[s]: 1302.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770784 of unit cell: Completed after 17 iterations at t[s]: 1303.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770756 of unit cell: Completed after 9 iterations at t[s]: 1303.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.597447 magneticMoment: [ Abs: 1.13541 Tot: -0.28194 ] - SubspaceRotationAdjust: set factor to 0.0282 -ElecMinimize: Iter: 16 G: -1059.054988026487763 |grad|_K: 2.560e-07 alpha: 4.637e-01 linmin: 1.777e-04 t[s]: 1304.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770721 of unit cell: Completed after 11 iterations at t[s]: 1305.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1306.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595045 magneticMoment: [ Abs: 1.13475 Tot: -0.28085 ] - SubspaceRotationAdjust: set factor to 0.0298 -ElecMinimize: Iter: 17 G: -1059.055000414850838 |grad|_K: 1.706e-07 alpha: 5.440e-01 linmin: -6.090e-04 t[s]: 1307.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770704 of unit cell: Completed after 8 iterations at t[s]: 1307.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770703 of unit cell: Completed after 0 iterations at t[s]: 1308.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594351 magneticMoment: [ Abs: 1.13412 Tot: -0.28065 ] - SubspaceRotationAdjust: set factor to 0.0332 -ElecMinimize: Iter: 18 G: -1059.055006858075785 |grad|_K: 1.416e-07 alpha: 6.181e-01 linmin: -3.920e-04 t[s]: 1309.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 9 iterations at t[s]: 1309.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 2 iterations at t[s]: 1310.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595754 magneticMoment: [ Abs: 1.13364 Tot: -0.28148 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 19 G: -1059.055010793874544 |grad|_K: 1.120e-07 alpha: 5.552e-01 linmin: 3.774e-04 t[s]: 1311.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 3 iterations at t[s]: 1311.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1312.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594956 magneticMoment: [ Abs: 1.13319 Tot: -0.28128 ] - SubspaceRotationAdjust: set factor to 0.0419 -ElecMinimize: Iter: 20 G: -1059.055013749115687 |grad|_K: 9.373e-08 alpha: 6.819e-01 linmin: -4.747e-04 t[s]: 1313.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770694 of unit cell: Completed after 9 iterations at t[s]: 1313.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770698 of unit cell: Completed after 3 iterations at t[s]: 1314.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593875 magneticMoment: [ Abs: 1.13304 Tot: -0.28089 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 21 G: -1059.055015359546815 |grad|_K: 1.034e-07 alpha: 5.372e-01 linmin: -5.987e-04 t[s]: 1315.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770730 of unit cell: Completed after 11 iterations at t[s]: 1316.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1316.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595514 magneticMoment: [ Abs: 1.13314 Tot: -0.28190 ] - SubspaceRotationAdjust: set factor to 0.0401 -ElecMinimize: Iter: 22 G: -1059.055016983852056 |grad|_K: 9.671e-08 alpha: 4.237e-01 linmin: 3.189e-04 t[s]: 1317.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1318.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1318.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595394 magneticMoment: [ Abs: 1.13311 Tot: -0.28210 ] - SubspaceRotationAdjust: set factor to 0.049 -ElecMinimize: Iter: 23 G: -1059.055019022157921 |grad|_K: 9.657e-08 alpha: 6.352e-01 linmin: -2.458e-04 t[s]: 1320.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770691 of unit cell: Completed after 11 iterations at t[s]: 1320.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770700 of unit cell: Completed after 5 iterations at t[s]: 1321.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.593825 magneticMoment: [ Abs: 1.13300 Tot: -0.28149 ] - SubspaceRotationAdjust: set factor to 0.044 -ElecMinimize: Iter: 24 G: -1059.055020471905664 |grad|_K: 9.532e-08 alpha: 4.480e-01 linmin: 3.581e-05 t[s]: 1322.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770720 of unit cell: Completed after 9 iterations at t[s]: 1322.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 0 iterations at t[s]: 1323.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595056 magneticMoment: [ Abs: 1.13330 Tot: -0.28232 ] - SubspaceRotationAdjust: set factor to 0.0413 -ElecMinimize: Iter: 25 G: -1059.055021771413976 |grad|_K: 8.172e-08 alpha: 4.123e-01 linmin: 3.734e-06 t[s]: 1324.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 2 iterations at t[s]: 1324.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770725 of unit cell: Completed after 0 iterations at t[s]: 1325.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595408 magneticMoment: [ Abs: 1.13386 Tot: -0.28272 ] - SubspaceRotationAdjust: set factor to 0.0466 -ElecMinimize: Iter: 26 G: -1059.055023116035500 |grad|_K: 6.831e-08 alpha: 5.717e-01 linmin: -2.475e-04 t[s]: 1326.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 6 iterations at t[s]: 1327.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1327.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594672 magneticMoment: [ Abs: 1.13444 Tot: -0.28251 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 27 G: -1059.055024071781645 |grad|_K: 5.734e-08 alpha: 5.722e-01 linmin: -3.151e-04 t[s]: 1328.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 4 iterations at t[s]: 1329.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770714 of unit cell: Completed after 0 iterations at t[s]: 1329.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594627 magneticMoment: [ Abs: 1.13489 Tot: -0.28256 ] - SubspaceRotationAdjust: set factor to 0.0529 -ElecMinimize: Iter: 28 G: -1059.055024705247206 |grad|_K: 4.686e-08 alpha: 5.372e-01 linmin: -1.038e-04 t[s]: 1330.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 4 iterations at t[s]: 1331.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770722 of unit cell: Completed after 0 iterations at t[s]: 1332.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595180 magneticMoment: [ Abs: 1.13529 Tot: -0.28289 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 29 G: -1059.055025101951742 |grad|_K: 3.887e-08 alpha: 5.123e-01 linmin: 2.282e-04 t[s]: 1333.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 2 iterations at t[s]: 1333.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770715 of unit cell: Completed after 0 iterations at t[s]: 1334.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594763 magneticMoment: [ Abs: 1.13556 Tot: -0.28273 ] - SubspaceRotationAdjust: set factor to 0.0568 -ElecMinimize: Iter: 30 G: -1059.055025368601719 |grad|_K: 3.253e-08 alpha: 5.145e-01 linmin: -4.196e-04 t[s]: 1335.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 2 iterations at t[s]: 1335.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770713 of unit cell: Completed after 0 iterations at t[s]: 1336.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594624 magneticMoment: [ Abs: 1.13594 Tot: -0.28274 ] - SubspaceRotationAdjust: set factor to 0.0646 -ElecMinimize: Iter: 31 G: -1059.055025549054335 |grad|_K: 3.014e-08 alpha: 4.773e-01 linmin: -7.048e-04 t[s]: 1337.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 3 iterations at t[s]: 1338.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 0 iterations at t[s]: 1338.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595262 magneticMoment: [ Abs: 1.13650 Tot: -0.28315 ] - SubspaceRotationAdjust: set factor to 0.0744 -ElecMinimize: Iter: 32 G: -1059.055025710218843 |grad|_K: 2.743e-08 alpha: 4.846e-01 linmin: -3.143e-04 t[s]: 1339.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770727 of unit cell: Completed after 3 iterations at t[s]: 1340.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770726 of unit cell: Completed after 0 iterations at t[s]: 1340.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.595484 magneticMoment: [ Abs: 1.13685 Tot: -0.28330 ] - SubspaceRotationAdjust: set factor to 0.0585 -ElecMinimize: Iter: 33 G: -1059.055025806640742 |grad|_K: 3.880e-08 alpha: 3.664e-01 linmin: 3.923e-04 t[s]: 1342.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770708 of unit cell: Completed after 4 iterations at t[s]: 1342.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770717 of unit cell: Completed after 2 iterations at t[s]: 1343.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.13713 Tot: -0.28302 ] - SubspaceRotationAdjust: set factor to 0.0685 -ElecMinimize: Iter: 34 G: -1059.055025890873821 |grad|_K: 2.785e-08 alpha: 1.896e-01 linmin: 5.050e-04 t[s]: 1344.20 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.444e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.862 5.968 5.955 5.940 2.985 5.912 5.968 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 5.908 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.099 16.667 16.681 16.623 13.885 11.098 16.661 16.692 16.623 13.885 12.050 16.661 16.692 16.623 13.885 11.100 16.766 16.692 16.623 13.885 -# coordination-number N 1.085 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.07 -EvdW_6 = -0.120265 -EvdW_8 = -0.212513 - -# Ionic positions in cartesian coordinates: -ion C 15.511335805947233 8.968498448501400 29.638943431522591 1 -ion C 6.492146657620657 0.178357689435867 23.718655266195167 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343363102451432 9.047092413823545 29.267452973166026 1 -ion C 0.307527051398369 0.177813145911283 23.449584138044312 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.502132929763633 3.583522002625537 29.267523436378326 1 -ion C 9.566510155413601 5.531181165226180 23.997307588973960 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.194469049766289 3.581534294451689 29.000774831387844 1 -ion C 3.393647085796902 5.537428151250478 23.718677129387338 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.110702190764517 0.035141815928016 31.071952279588743 1 -ion Hf 12.541128134923371 7.251088703725356 26.595752699382512 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.054043245915473 0.030631603910035 30.809982134485850 1 -ion Hf 6.383822688764763 7.250095253843795 26.328829485054360 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270654713570007 5.360306215477407 31.380115672785969 1 -ion Hf 9.468310505041510 1.915270960900957 26.328923891533130 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.427960550258629 5.278691755746558 31.611496901435494 1 -ion Hf 3.295324027922830 1.905317424711046 26.026589406639101 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.250511958714563 5.346929080970682 35.071382137385172 1 - -# Forces in Cartesian coordinates: -force C -0.000222817232030 -0.000123527475920 0.005777102659391 1 -force C 0.000239885716270 -0.000168280180878 0.001318749040146 1 -force C 0.000174065228981 0.000099726636207 -0.002707755615273 0 -force C 0.000154839528625 0.000089729920981 -0.003792160030013 0 -force C -0.001140674558341 -0.000592644216834 0.023443718335754 0 -force C 0.000037606778520 0.001951246054116 0.000734625190565 1 -force C -0.000309784307398 -0.000180054199155 0.001342410378979 1 -force C 0.000146652763431 0.000136915526349 -0.002748285158930 0 -force C 0.000153958425894 -0.000183453087230 -0.003564232402265 0 -force C -0.000966918326643 -0.000558452917806 0.023506381283437 0 -force C 0.001707681807669 -0.000951581494287 0.000763632463586 1 -force C -0.000062917960597 -0.000036385163939 0.001886908427140 1 -force C 0.000191975455254 0.000059117625884 -0.002747078445922 0 -force C -0.000082407317749 0.000225159977218 -0.003564204885249 0 -force C -0.000997933891500 -0.000577924025519 0.023247859503915 0 -force C -0.001561368263733 -0.000912788063363 0.000741307510680 1 -force C -0.000025755674739 0.000293212753048 0.001319421509704 1 -force C 0.000096965216817 0.000056360840116 -0.002030957492535 0 -force C 0.000377770991474 0.000218115963538 -0.003498503014681 0 -force C -0.001083495825793 -0.000693665581971 0.023444017270053 0 -force Hf -0.001355730760492 0.000697059192530 0.003136432407672 1 -force Hf 0.000619532865124 0.000358575479510 0.000588312800626 1 -force Hf 0.000412270351951 0.000240849481308 -0.000721353536832 0 -force Hf -0.000521019371819 -0.000112645588032 0.011601691839459 0 -force Hf 0.001201519553260 0.000695431688472 -0.023791701561009 0 -force Hf 0.001192922883159 0.000671113663593 0.003457219053010 1 -force Hf -0.000580223089153 0.000338333409616 0.000540119302302 1 -force Hf 0.000459827599124 -0.000451635982820 -0.001566195291948 0 -force Hf -0.000249689179098 -0.000144459278112 0.011719325385621 0 -force Hf 0.001209242177078 0.000714443973372 -0.023892197526326 0 -force Hf 0.000334635113077 0.000206842929861 -0.017791314275797 1 -force Hf 0.000002499217504 -0.000674422828206 0.000536630045398 1 -force Hf -0.000165743662176 0.000625227507370 -0.001565964989071 0 -force Hf -0.000416381157272 -0.000239960229009 0.012083140960756 0 -force Hf 0.001221685277393 0.000691671108726 -0.023890897138893 0 -force Hf 0.000004527674072 -0.001517642583328 0.003211910189460 1 -force Hf 0.000046815636932 0.000027292492587 0.000304303619025 1 -force Hf 0.001008948771902 0.000579728599401 -0.001506934071621 0 -force Hf -0.000357986564551 -0.000394586792833 0.011602806062402 0 -force Hf 0.001170446664149 0.000677094680806 -0.023640075505820 0 -force N -0.000349512785638 -0.000354892581179 -0.016810150521278 1 - -# Energy components: - A_diel = -0.6444303774905467 - Eewald = 38755.4371147923957324 - EH = 39732.0201970120979240 - Eloc = -79556.5448439156316454 - Enl = -270.1453124230117737 - EvdW = -0.3327787764461141 - Exc = -796.6640565818037203 - Exc_core = 594.6258085250892691 - KE = 421.3401734371097405 - MuShift = -0.0082060486770553 -------------------------------------- - Etot = -1120.9163343563689068 - TS = 0.0017149449460560 -------------------------------------- - F = -1120.9180493013150226 - muN = -61.8630234104410945 -------------------------------------- - G = -1059.0550258908738215 - -IonicMinimize: Iter: 5 G: -1059.055025890873821 |grad|_K: 3.693e-03 alpha: 2.425e-01 linmin: -3.364e-01 t[s]: 1350.08 - -#--- Lowdin population analysis --- -# oxidation-state C -0.243 -0.235 -0.234 -0.209 -0.209 -0.233 -0.235 -0.234 -0.210 -0.209 -0.233 -0.230 -0.234 -0.210 -0.209 -0.234 -0.235 -0.233 -0.210 -0.209 -# magnetic-moments C -0.004 +0.000 -0.005 -0.006 -0.183 -0.004 +0.001 -0.005 -0.014 -0.181 -0.004 +0.002 -0.005 -0.014 -0.022 -0.002 +0.000 -0.003 -0.014 -0.183 -# oxidation-state Hf +0.609 +0.252 +0.245 +0.242 +0.115 +0.613 +0.253 +0.248 +0.242 +0.115 -0.083 +0.253 +0.248 +0.242 +0.115 +0.609 +0.254 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.084 +0.007 +0.001 +0.000 -0.006 +0.092 +0.004 -0.000 +0.000 -0.006 +0.108 +0.004 -0.000 +0.000 -0.006 +0.085 +0.006 +0.000 +0.000 -0.004 -# oxidation-state N -0.895 -# magnetic-moments N -0.015 - - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 -Shifting auxilliary hamiltonian by -0.000000 to set nElectrons=325.594860 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771178 of unit cell: Completed after 31 iterations at t[s]: 1352.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594860 magneticMoment: [ Abs: 1.14326 Tot: -0.28537 ] -ElecMinimize: Iter: 0 G: -1058.880749986012006 |grad|_K: 3.128e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773180 of unit cell: Completed after 34 iterations at t[s]: 1353.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772151 of unit cell: Completed after 32 iterations at t[s]: 1354.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.691879 magneticMoment: [ Abs: 1.11758 Tot: -0.33463 ] - SubspaceRotationAdjust: set factor to 0.0626 -ElecMinimize: Iter: 1 G: -1059.034749327858208 |grad|_K: 9.646e-06 alpha: 4.540e-01 linmin: 3.493e-03 t[s]: 1355.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.767431 of unit cell: Completed after 30 iterations at t[s]: 1356.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769556 of unit cell: Completed after 28 iterations at t[s]: 1356.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.499715 magneticMoment: [ Abs: 1.11704 Tot: -0.23274 ] - SubspaceRotationAdjust: set factor to 0.04 -ElecMinimize: Iter: 2 G: -1059.043369905850341 |grad|_K: 6.921e-06 alpha: 2.724e-01 linmin: 2.918e-04 t[s]: 1357.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770645 of unit cell: Completed after 28 iterations at t[s]: 1358.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770968 of unit cell: Completed after 25 iterations at t[s]: 1359.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.592334 magneticMoment: [ Abs: 1.14191 Tot: -0.28220 ] - SubspaceRotationAdjust: set factor to 0.0366 -ElecMinimize: Iter: 3 G: -1059.049270130974719 |grad|_K: 3.164e-06 alpha: 3.554e-01 linmin: 8.542e-04 t[s]: 1360.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771022 of unit cell: Completed after 19 iterations at t[s]: 1360.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771059 of unit cell: Completed after 17 iterations at t[s]: 1361.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.599785 magneticMoment: [ Abs: 1.13729 Tot: -0.28503 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 4 G: -1059.051384613360597 |grad|_K: 2.205e-06 alpha: 6.106e-01 linmin: -4.731e-05 t[s]: 1362.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770361 of unit cell: Completed after 26 iterations at t[s]: 1363.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770407 of unit cell: Completed after 12 iterations at t[s]: 1363.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554533 magneticMoment: [ Abs: 1.13570 Tot: -0.26039 ] - SubspaceRotationAdjust: set factor to 0.0432 -ElecMinimize: Iter: 5 G: -1059.052356644006068 |grad|_K: 2.078e-06 alpha: 5.726e-01 linmin: -1.621e-05 t[s]: 1364.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770960 of unit cell: Completed after 26 iterations at t[s]: 1365.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770976 of unit cell: Completed after 8 iterations at t[s]: 1365.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.587746 magneticMoment: [ Abs: 1.14827 Tot: -0.27624 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 6 G: -1059.053244514488370 |grad|_K: 1.910e-06 alpha: 5.893e-01 linmin: 2.686e-05 t[s]: 1366.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770792 of unit cell: Completed after 19 iterations at t[s]: 1367.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770719 of unit cell: Completed after 14 iterations at t[s]: 1368.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563275 magneticMoment: [ Abs: 1.15645 Tot: -0.26194 ] - SubspaceRotationAdjust: set factor to 0.0471 -ElecMinimize: Iter: 7 G: -1059.054281982230805 |grad|_K: 1.827e-06 alpha: 8.161e-01 linmin: 1.154e-05 t[s]: 1369.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 17 iterations at t[s]: 1369.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770723 of unit cell: Completed after 5 iterations at t[s]: 1370.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557490 magneticMoment: [ Abs: 1.16021 Tot: -0.25757 ] - SubspaceRotationAdjust: set factor to 0.0538 -ElecMinimize: Iter: 8 G: -1059.055159307730491 |grad|_K: 1.764e-06 alpha: 7.544e-01 linmin: -3.425e-06 t[s]: 1371.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771099 of unit cell: Completed after 24 iterations at t[s]: 1372.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771112 of unit cell: Completed after 5 iterations at t[s]: 1372.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578304 magneticMoment: [ Abs: 1.17036 Tot: -0.26656 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 9 G: -1059.056007312955671 |grad|_K: 1.925e-06 alpha: 7.809e-01 linmin: -1.355e-05 t[s]: 1373.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770344 of unit cell: Completed after 27 iterations at t[s]: 1374.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770578 of unit cell: Completed after 24 iterations at t[s]: 1374.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541111 magneticMoment: [ Abs: 1.17417 Tot: -0.24704 ] - SubspaceRotationAdjust: set factor to 0.0445 -ElecMinimize: Iter: 10 G: -1059.056717943048398 |grad|_K: 1.916e-06 alpha: 5.482e-01 linmin: 5.837e-06 t[s]: 1375.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771198 of unit cell: Completed after 26 iterations at t[s]: 1376.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771119 of unit cell: Completed after 15 iterations at t[s]: 1377.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577396 magneticMoment: [ Abs: 1.17966 Tot: -0.26387 ] - SubspaceRotationAdjust: set factor to 0.0363 -ElecMinimize: Iter: 11 G: -1059.057327157225473 |grad|_K: 1.545e-06 alpha: 4.760e-01 linmin: -8.012e-06 t[s]: 1378.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 17 iterations at t[s]: 1378.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771029 of unit cell: Completed after 13 iterations at t[s]: 1379.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.575096 magneticMoment: [ Abs: 1.17787 Tot: -0.26201 ] - SubspaceRotationAdjust: set factor to 0.0386 -ElecMinimize: Iter: 12 G: -1059.057828162711530 |grad|_K: 1.127e-06 alpha: 6.004e-01 linmin: -5.727e-06 t[s]: 1380.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770873 of unit cell: Completed after 19 iterations at t[s]: 1380.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770871 of unit cell: Completed after 0 iterations at t[s]: 1381.57 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.568696 magneticMoment: [ Abs: 1.17703 Tot: -0.25860 ] - SubspaceRotationAdjust: set factor to 0.0377 -ElecMinimize: Iter: 13 G: -1059.058097591481783 |grad|_K: 8.654e-07 alpha: 6.072e-01 linmin: -1.059e-05 t[s]: 1382.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 22 iterations at t[s]: 1383.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 9 iterations at t[s]: 1383.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.583876 magneticMoment: [ Abs: 1.17761 Tot: -0.26585 ] - SubspaceRotationAdjust: set factor to 0.0309 -ElecMinimize: Iter: 14 G: -1059.058240363095138 |grad|_K: 6.844e-07 alpha: 5.452e-01 linmin: 7.634e-05 t[s]: 1384.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770895 of unit cell: Completed after 18 iterations at t[s]: 1385.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 0 iterations at t[s]: 1386.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576291 magneticMoment: [ Abs: 1.17514 Tot: -0.26222 ] - SubspaceRotationAdjust: set factor to 0.0279 -ElecMinimize: Iter: 15 G: -1059.058329650639507 |grad|_K: 4.753e-07 alpha: 5.492e-01 linmin: -9.336e-05 t[s]: 1387.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 9 iterations at t[s]: 1387.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 0 iterations at t[s]: 1388.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.577899 magneticMoment: [ Abs: 1.17373 Tot: -0.26317 ] - SubspaceRotationAdjust: set factor to 0.0314 -ElecMinimize: Iter: 16 G: -1059.058372372110625 |grad|_K: 3.196e-07 alpha: 5.389e-01 linmin: -1.068e-05 t[s]: 1389.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 14 iterations at t[s]: 1389.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770944 of unit cell: Completed after 0 iterations at t[s]: 1390.45 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581437 magneticMoment: [ Abs: 1.17315 Tot: -0.26512 ] - SubspaceRotationAdjust: set factor to 0.0317 -ElecMinimize: Iter: 17 G: -1059.058391569461264 |grad|_K: 2.399e-07 alpha: 5.383e-01 linmin: 2.318e-05 t[s]: 1391.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 13 iterations at t[s]: 1392.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 4 iterations at t[s]: 1392.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579049 magneticMoment: [ Abs: 1.17215 Tot: -0.26423 ] - SubspaceRotationAdjust: set factor to 0.0333 -ElecMinimize: Iter: 18 G: -1059.058404447296880 |grad|_K: 1.814e-07 alpha: 6.409e-01 linmin: -2.900e-04 t[s]: 1393.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 4 iterations at t[s]: 1394.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770913 of unit cell: Completed after 0 iterations at t[s]: 1395.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579737 magneticMoment: [ Abs: 1.17152 Tot: -0.26482 ] - SubspaceRotationAdjust: set factor to 0.0389 -ElecMinimize: Iter: 19 G: -1059.058412095439280 |grad|_K: 1.575e-07 alpha: 6.603e-01 linmin: -4.776e-05 t[s]: 1396.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770930 of unit cell: Completed after 9 iterations at t[s]: 1396.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770928 of unit cell: Completed after 0 iterations at t[s]: 1397.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580788 magneticMoment: [ Abs: 1.17108 Tot: -0.26556 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 20 G: -1059.058417033581691 |grad|_K: 1.433e-07 alpha: 5.708e-01 linmin: 1.471e-04 t[s]: 1398.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770890 of unit cell: Completed after 11 iterations at t[s]: 1398.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770894 of unit cell: Completed after 2 iterations at t[s]: 1399.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578508 magneticMoment: [ Abs: 1.17080 Tot: -0.26473 ] - SubspaceRotationAdjust: set factor to 0.0416 -ElecMinimize: Iter: 21 G: -1059.058420660843467 |grad|_K: 1.405e-07 alpha: 5.119e-01 linmin: -1.429e-05 t[s]: 1400.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 7 iterations at t[s]: 1400.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 2 iterations at t[s]: 1401.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580089 magneticMoment: [ Abs: 1.17108 Tot: -0.26591 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 22 G: -1059.058424812710200 |grad|_K: 1.301e-07 alpha: 6.016e-01 linmin: -3.706e-04 t[s]: 1402.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 9 iterations at t[s]: 1403.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770935 of unit cell: Completed after 0 iterations at t[s]: 1403.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.581142 magneticMoment: [ Abs: 1.17140 Tot: -0.26680 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 23 G: -1059.058428398042452 |grad|_K: 1.308e-07 alpha: 5.939e-01 linmin: -3.505e-04 t[s]: 1404.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770881 of unit cell: Completed after 14 iterations at t[s]: 1405.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770898 of unit cell: Completed after 8 iterations at t[s]: 1405.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578600 magneticMoment: [ Abs: 1.17160 Tot: -0.26580 ] - SubspaceRotationAdjust: set factor to 0.0422 -ElecMinimize: Iter: 24 G: -1059.058430900027815 |grad|_K: 1.162e-07 alpha: 4.071e-01 linmin: 2.908e-04 t[s]: 1406.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1407.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 3 iterations at t[s]: 1407.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579316 magneticMoment: [ Abs: 1.17253 Tot: -0.26647 ] - SubspaceRotationAdjust: set factor to 0.0505 -ElecMinimize: Iter: 25 G: -1059.058433360086383 |grad|_K: 1.010e-07 alpha: 5.372e-01 linmin: 4.839e-05 t[s]: 1408.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770936 of unit cell: Completed after 11 iterations at t[s]: 1409.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770933 of unit cell: Completed after 1 iterations at t[s]: 1409.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.580665 magneticMoment: [ Abs: 1.17349 Tot: -0.26735 ] - SubspaceRotationAdjust: set factor to 0.0463 -ElecMinimize: Iter: 26 G: -1059.058434989329498 |grad|_K: 1.042e-07 alpha: 4.632e-01 linmin: 1.435e-04 t[s]: 1410.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770899 of unit cell: Completed after 12 iterations at t[s]: 1411.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 5 iterations at t[s]: 1412.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579089 magneticMoment: [ Abs: 1.17414 Tot: -0.26669 ] - SubspaceRotationAdjust: set factor to 0.0375 -ElecMinimize: Iter: 27 G: -1059.058436113385824 |grad|_K: 7.514e-08 alpha: 3.043e-01 linmin: 4.099e-04 t[s]: 1413.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1413.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770905 of unit cell: Completed after 0 iterations at t[s]: 1414.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578666 magneticMoment: [ Abs: 1.17483 Tot: -0.26655 ] - SubspaceRotationAdjust: set factor to 0.0469 -ElecMinimize: Iter: 28 G: -1059.058437064981490 |grad|_K: 5.293e-08 alpha: 4.778e-01 linmin: -1.564e-03 t[s]: 1415.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770915 of unit cell: Completed after 6 iterations at t[s]: 1415.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1416.30 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579307 magneticMoment: [ Abs: 1.17544 Tot: -0.26692 ] - SubspaceRotationAdjust: set factor to 0.0472 -ElecMinimize: Iter: 29 G: -1059.058437586525315 |grad|_K: 4.215e-08 alpha: 4.957e-01 linmin: -1.658e-03 t[s]: 1417.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 3 iterations at t[s]: 1417.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770917 of unit cell: Completed after 0 iterations at t[s]: 1418.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579362 magneticMoment: [ Abs: 1.17632 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0557 -ElecMinimize: Iter: 30 G: -1059.058437983829663 |grad|_K: 3.968e-08 alpha: 5.927e-01 linmin: -1.055e-03 t[s]: 1419.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 6 iterations at t[s]: 1419.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 1 iterations at t[s]: 1420.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578832 magneticMoment: [ Abs: 1.17701 Tot: -0.26681 ] - SubspaceRotationAdjust: set factor to 0.0523 -ElecMinimize: Iter: 31 G: -1059.058438211895009 |grad|_K: 4.472e-08 alpha: 4.036e-01 linmin: 1.743e-03 t[s]: 1421.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770918 of unit cell: Completed after 3 iterations at t[s]: 1422.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1422.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579187 magneticMoment: [ Abs: 1.17774 Tot: -0.26703 ] - SubspaceRotationAdjust: set factor to 0.0605 -ElecMinimize: Iter: 32 G: -1059.058438388364948 |grad|_K: 3.580e-08 alpha: 2.896e-01 linmin: 3.443e-05 t[s]: 1423.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 2 iterations at t[s]: 1424.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770914 of unit cell: Completed after 0 iterations at t[s]: 1424.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579111 magneticMoment: [ Abs: 1.17818 Tot: -0.26698 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 33 G: -1059.058438553231554 |grad|_K: 2.559e-08 alpha: 3.463e-01 linmin: -4.779e-03 t[s]: 1425.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 5 iterations at t[s]: 1426.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770916 of unit cell: Completed after 0 iterations at t[s]: 1426.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.579208 magneticMoment: [ Abs: 1.17841 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 34 G: -1059.058438608107508 |grad|_K: 3.601e-08 alpha: 2.477e-01 linmin: -3.007e-03 t[s]: 1427.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770910 of unit cell: Completed after 2 iterations at t[s]: 1428.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 0 iterations at t[s]: 1428.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578860 magneticMoment: [ Abs: 1.17896 Tot: -0.26696 ] - SubspaceRotationAdjust: set factor to 0.0923 -ElecMinimize: Iter: 35 G: -1059.058438713260784 |grad|_K: 3.166e-08 alpha: 1.995e-01 linmin: -2.217e-04 t[s]: 1429.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 3 iterations at t[s]: 1430.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1431.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578596 magneticMoment: [ Abs: 1.17964 Tot: -0.26694 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 36 G: -1059.058438791474828 |grad|_K: 3.026e-08 alpha: 2.154e-01 linmin: -1.441e-03 t[s]: 1431.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770908 of unit cell: Completed after 0 iterations at t[s]: 1432.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770907 of unit cell: Completed after 3 iterations at t[s]: 1433.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.18088 Tot: -0.26706 ] - SubspaceRotationAdjust: set factor to 0.113 -ElecMinimize: Iter: 37 G: -1059.058438869128167 |grad|_K: 3.860e-08 alpha: 3.320e-01 linmin: 3.228e-03 t[s]: 1434.10 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.217e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.848 5.968 5.955 5.940 2.985 5.915 5.967 5.955 5.940 2.985 5.915 5.969 5.955 5.940 2.985 5.911 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.081 16.668 16.681 16.623 13.885 11.077 16.661 16.688 16.623 13.885 12.128 16.661 16.688 16.623 13.885 11.081 16.773 16.689 16.623 13.885 -# coordination-number N 1.093 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120287 -EvdW_8 = -0.212649 - -# Ionic positions in cartesian coordinates: -ion C 15.509566677866808 8.967500453968290 29.673654433345117 1 -ion C 6.493342823709534 0.177816689099033 23.722501746648856 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344090513178354 9.061060573627030 29.265436913321658 1 -ion C 0.306293363174798 0.177096656992852 23.453559235795932 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.514544666352801 3.577092441936935 29.265692035330385 1 -ion C 9.566405080995240 5.531113274550259 24.002917620223162 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.182078952695679 3.574325291843190 28.998488241078572 1 -ion C 3.393776216807315 5.538737706403301 23.722521352028121 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.098710696362287 0.041102656183621 31.089643518577624 1 -ion Hf 12.544562945713988 7.253078819746086 26.597576518210492 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.064442042595046 0.036715453409305 30.830884326971574 1 -ion Hf 6.380764402531020 7.252120900723922 26.329906158785345 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274028947762986 5.362136603748852 31.292587178609185 1 -ion Hf 9.468552157714852 1.911594358148303 26.329937342307709 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.426993993854405 5.265259257953828 31.629528999172031 1 -ion Hf 3.295764022804458 1.905568316484179 26.030058435896517 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.247264154732864 5.344622905908079 34.971461502249703 1 - -# Forces in Cartesian coordinates: -force C -0.000094689169776 -0.000062760612105 0.004378507035024 1 -force C 0.000245697408939 -0.000179136079981 0.001028618715025 1 -force C 0.000191298209342 0.000109723455076 -0.002571829058893 0 -force C 0.000157358843035 0.000091220949540 -0.003848284833386 0 -force C -0.001056222947280 -0.000624597924789 0.023113625434793 0 -force C -0.000037493562467 0.001449614847874 -0.000377274173776 1 -force C -0.000287359987117 -0.000166338479193 0.001039957180792 1 -force C 0.000126861571333 0.000152775242564 -0.002629169864143 0 -force C 0.000159221957696 -0.000183666507897 -0.003632049158694 0 -force C -0.001021103635731 -0.000590315330714 0.023180416874136 0 -force C 0.001246307805384 -0.000751992817918 -0.000373852667825 1 -force C -0.000025153999942 -0.000015087104246 0.001275905491470 1 -force C 0.000195806295625 0.000034202033681 -0.002628450394781 0 -force C -0.000080064846425 0.000230138015838 -0.003632096030678 0 -force C -0.000973006506632 -0.000563511044881 0.022803274532367 0 -force C -0.000800629673765 -0.000458096862010 -0.000386392239931 1 -force C -0.000032506140577 0.000302694304285 0.001031080266242 1 -force C 0.000080776821331 0.000047006313317 -0.001696918645816 0 -force C 0.000383915308429 0.000221937112541 -0.003565203689303 0 -force C -0.001068631664988 -0.000604803550521 0.023113536168320 0 -force Hf -0.000851639414527 0.000267834626693 0.003043141257481 1 -force Hf 0.001393656768749 0.000799305476166 -0.000009060319330 1 -force Hf 0.000423803429386 0.000246196025500 -0.000840635180043 0 -force Hf -0.000493014825046 -0.000097768550530 0.011140205569260 0 -force Hf 0.001251563033612 0.000724074330457 -0.024025085670495 0 -force Hf 0.000656403759851 0.000386209478941 0.003005596518745 1 -force Hf -0.001278904635077 0.000801035958311 0.000194052185831 1 -force Hf 0.000467221486094 -0.000618993664022 -0.001433443790437 0 -force Hf -0.000234505236059 -0.000135683056441 0.011264506983760 0 -force Hf 0.001176659249575 0.000751094451177 -0.024140714537323 0 -force Hf -0.000160807050928 -0.000089393898667 -0.012323266571590 1 -force Hf 0.000060943526506 -0.001505399713308 0.000187724932729 1 -force Hf -0.000305806580486 0.000715732841236 -0.001434658440000 0 -force Hf -0.000374432052069 -0.000215520571529 0.011773312286732 0 -force Hf 0.001237448206754 0.000645022957997 -0.024138986166053 0 -force Hf -0.000094542508737 -0.000873862936068 0.003118753792001 1 -force Hf -0.000043504491438 -0.000020088365902 -0.000089982725590 1 -force Hf 0.001155785070751 0.000666117203590 -0.001372999576102 0 -force Hf -0.000331358785702 -0.000377757371927 0.011140732633744 0 -force Hf 0.001176874358716 0.000680813047118 -0.023926658352329 0 -force N -0.000378569572907 -0.000309906289333 -0.013546806045831 1 - -# Energy components: - A_diel = -0.6652799721293755 - Eewald = 38763.4775161221987219 - EH = 39738.4559500552277314 - Eloc = -79571.0164374760206556 - Enl = -270.1480003888457873 - EvdW = -0.3329362004130016 - Exc = -796.6726736638231614 - Exc_core = 594.6257586468889258 - KE = 421.3673752214735373 - MuShift = -0.0079799506877409 -------------------------------------- - Etot = -1120.9167076061280568 - TS = 0.0016405844501551 -------------------------------------- - F = -1120.9183481905781719 - muN = -61.8599093214499334 -------------------------------------- - G = -1059.0584388691281674 - -IonicMinimize: Iter: 6 G: -1059.058438869128167 |grad|_K: 2.811e-03 alpha: 2.067e-01 linmin: -2.681e-01 t[s]: 1440.56 - -#--- Lowdin population analysis --- -# oxidation-state C -0.246 -0.236 -0.235 -0.209 -0.209 -0.233 -0.236 -0.235 -0.210 -0.209 -0.233 -0.231 -0.235 -0.210 -0.209 -0.235 -0.236 -0.234 -0.210 -0.209 -# magnetic-moments C -0.006 +0.000 -0.005 -0.006 -0.185 -0.003 +0.001 -0.005 -0.014 -0.184 -0.003 +0.002 -0.005 -0.014 -0.030 -0.002 +0.000 -0.003 -0.014 -0.185 -# oxidation-state Hf +0.619 +0.251 +0.245 +0.242 +0.116 +0.623 +0.253 +0.248 +0.242 +0.116 -0.093 +0.253 +0.248 +0.242 +0.116 +0.619 +0.251 +0.247 +0.242 +0.117 -# magnetic-moments Hf +0.094 +0.008 +0.001 +0.000 -0.006 +0.100 +0.006 +0.000 +0.001 -0.006 +0.103 +0.006 +0.000 +0.000 -0.006 +0.095 +0.005 +0.001 +0.000 -0.004 -# oxidation-state N -0.884 -# magnetic-moments N -0.012 - - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 -Shifting auxilliary hamiltonian by 0.000057 to set nElectrons=325.578470 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771329 of unit cell: Completed after 25 iterations at t[s]: 1442.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.578470 magneticMoment: [ Abs: 1.17670 Tot: -0.26518 ] -ElecMinimize: Iter: 0 G: -1058.885826103718273 |grad|_K: 3.056e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769506 of unit cell: Completed after 31 iterations at t[s]: 1444.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770666 of unit cell: Completed after 27 iterations at t[s]: 1444.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531452 magneticMoment: [ Abs: 1.20126 Tot: -0.23437 ] - SubspaceRotationAdjust: set factor to 0.12 -ElecMinimize: Iter: 1 G: -1059.037182520474062 |grad|_K: 7.801e-06 alpha: 4.657e-01 linmin: 1.034e-03 t[s]: 1445.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 26 iterations at t[s]: 1446.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771378 of unit cell: Completed after 14 iterations at t[s]: 1447.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.594398 magneticMoment: [ Abs: 1.16909 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 2 G: -1059.048451517421654 |grad|_K: 5.544e-06 alpha: 5.319e-01 linmin: -2.097e-04 t[s]: 1448.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766991 of unit cell: Completed after 30 iterations at t[s]: 1448.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769983 of unit cell: Completed after 29 iterations at t[s]: 1449.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.497066 magneticMoment: [ Abs: 1.17843 Tot: -0.21948 ] - SubspaceRotationAdjust: set factor to 0.0735 -ElecMinimize: Iter: 3 G: -1059.050492406129706 |grad|_K: 4.770e-06 alpha: 1.948e-01 linmin: 5.936e-04 t[s]: 1450.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770567 of unit cell: Completed after 20 iterations at t[s]: 1450.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770996 of unit cell: Completed after 19 iterations at t[s]: 1451.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557630 magneticMoment: [ Abs: 1.21819 Tot: -0.25175 ] - SubspaceRotationAdjust: set factor to 0.0782 -ElecMinimize: Iter: 4 G: -1059.053124842721672 |grad|_K: 2.934e-06 alpha: 3.392e-01 linmin: 3.199e-04 t[s]: 1452.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771044 of unit cell: Completed after 18 iterations at t[s]: 1453.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771086 of unit cell: Completed after 18 iterations at t[s]: 1453.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.567279 magneticMoment: [ Abs: 1.19995 Tot: -0.25198 ] - SubspaceRotationAdjust: set factor to 0.0811 -ElecMinimize: Iter: 5 G: -1059.055040826615823 |grad|_K: 2.804e-06 alpha: 6.440e-01 linmin: -6.652e-05 t[s]: 1454.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769192 of unit cell: Completed after 28 iterations at t[s]: 1455.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770137 of unit cell: Completed after 26 iterations at t[s]: 1455.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.505779 magneticMoment: [ Abs: 1.19523 Tot: -0.22181 ] - SubspaceRotationAdjust: set factor to 0.0651 -ElecMinimize: Iter: 6 G: -1059.055953806476737 |grad|_K: 3.061e-06 alpha: 3.357e-01 linmin: 9.089e-05 t[s]: 1456.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770806 of unit cell: Completed after 23 iterations at t[s]: 1457.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771060 of unit cell: Completed after 19 iterations at t[s]: 1457.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557147 magneticMoment: [ Abs: 1.22112 Tot: -0.24900 ] - SubspaceRotationAdjust: set factor to 0.066 -ElecMinimize: Iter: 7 G: -1059.057467885864071 |grad|_K: 2.178e-06 alpha: 4.670e-01 linmin: 6.373e-05 t[s]: 1458.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771275 of unit cell: Completed after 19 iterations at t[s]: 1459.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771372 of unit cell: Completed after 15 iterations at t[s]: 1460.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.574060 magneticMoment: [ Abs: 1.23014 Tot: -0.25644 ] - SubspaceRotationAdjust: set factor to 0.0768 -ElecMinimize: Iter: 8 G: -1059.058594266036152 |grad|_K: 1.984e-06 alpha: 6.843e-01 linmin: -6.057e-06 t[s]: 1461.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770139 of unit cell: Completed after 27 iterations at t[s]: 1461.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770724 of unit cell: Completed after 26 iterations at t[s]: 1462.26 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.531499 magneticMoment: [ Abs: 1.22380 Tot: -0.23547 ] - SubspaceRotationAdjust: set factor to 0.0592 -ElecMinimize: Iter: 9 G: -1059.059092845666783 |grad|_K: 1.939e-06 alpha: 3.666e-01 linmin: 4.317e-05 t[s]: 1463.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771158 of unit cell: Completed after 26 iterations at t[s]: 1463.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771168 of unit cell: Completed after 4 iterations at t[s]: 1464.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561206 magneticMoment: [ Abs: 1.22684 Tot: -0.24810 ] - SubspaceRotationAdjust: set factor to 0.0487 -ElecMinimize: Iter: 10 G: -1059.059582960175021 |grad|_K: 1.395e-06 alpha: 3.748e-01 linmin: -3.143e-05 t[s]: 1465.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771185 of unit cell: Completed after 13 iterations at t[s]: 1465.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771196 of unit cell: Completed after 14 iterations at t[s]: 1466.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563915 magneticMoment: [ Abs: 1.23374 Tot: -0.24972 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 11 G: -1059.059999785185937 |grad|_K: 1.074e-06 alpha: 6.130e-01 linmin: 3.127e-05 t[s]: 1467.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770975 of unit cell: Completed after 23 iterations at t[s]: 1468.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770993 of unit cell: Completed after 9 iterations at t[s]: 1468.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552261 magneticMoment: [ Abs: 1.23361 Tot: -0.24414 ] - SubspaceRotationAdjust: set factor to 0.0503 -ElecMinimize: Iter: 12 G: -1059.060226089591652 |grad|_K: 9.212e-07 alpha: 5.636e-01 linmin: 3.132e-06 t[s]: 1469.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 25 iterations at t[s]: 1470.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771220 of unit cell: Completed after 18 iterations at t[s]: 1470.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.569206 magneticMoment: [ Abs: 1.23406 Tot: -0.25132 ] - SubspaceRotationAdjust: set factor to 0.0357 -ElecMinimize: Iter: 13 G: -1059.060341908137616 |grad|_K: 6.844e-07 alpha: 3.917e-01 linmin: -8.076e-06 t[s]: 1471.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771109 of unit cell: Completed after 16 iterations at t[s]: 1472.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771088 of unit cell: Completed after 9 iterations at t[s]: 1473.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562092 magneticMoment: [ Abs: 1.23234 Tot: -0.24778 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 14 G: -1059.060417901290521 |grad|_K: 4.573e-07 alpha: 4.643e-01 linmin: -7.480e-05 t[s]: 1474.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771040 of unit cell: Completed after 11 iterations at t[s]: 1474.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771028 of unit cell: Completed after 8 iterations at t[s]: 1475.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559124 magneticMoment: [ Abs: 1.23275 Tot: -0.24646 ] - SubspaceRotationAdjust: set factor to 0.0387 -ElecMinimize: Iter: 15 G: -1059.060460560704769 |grad|_K: 3.571e-07 alpha: 5.818e-01 linmin: -5.596e-05 t[s]: 1476.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771111 of unit cell: Completed after 17 iterations at t[s]: 1476.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771105 of unit cell: Completed after 3 iterations at t[s]: 1477.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.564735 magneticMoment: [ Abs: 1.23386 Tot: -0.24909 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 16 G: -1059.060484515302505 |grad|_K: 2.834e-07 alpha: 5.361e-01 linmin: 3.147e-04 t[s]: 1478.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771043 of unit cell: Completed after 14 iterations at t[s]: 1478.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771048 of unit cell: Completed after 3 iterations at t[s]: 1479.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561338 magneticMoment: [ Abs: 1.23360 Tot: -0.24762 ] - SubspaceRotationAdjust: set factor to 0.0312 -ElecMinimize: Iter: 17 G: -1059.060498285452468 |grad|_K: 1.920e-07 alpha: 4.991e-01 linmin: -6.642e-05 t[s]: 1480.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 4 iterations at t[s]: 1480.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1481.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561600 magneticMoment: [ Abs: 1.23375 Tot: -0.24781 ] - SubspaceRotationAdjust: set factor to 0.037 -ElecMinimize: Iter: 18 G: -1059.060505732063575 |grad|_K: 1.517e-07 alpha: 5.762e-01 linmin: -1.537e-04 t[s]: 1482.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 11 iterations at t[s]: 1483.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1483.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563488 magneticMoment: [ Abs: 1.23435 Tot: -0.24880 ] - SubspaceRotationAdjust: set factor to 0.0379 -ElecMinimize: Iter: 19 G: -1059.060510458139788 |grad|_K: 1.383e-07 alpha: 5.839e-01 linmin: -7.290e-04 t[s]: 1484.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771052 of unit cell: Completed after 12 iterations at t[s]: 1485.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 0 iterations at t[s]: 1485.96 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561571 magneticMoment: [ Abs: 1.23510 Tot: -0.24813 ] - SubspaceRotationAdjust: set factor to 0.0394 -ElecMinimize: Iter: 20 G: -1059.060514727587815 |grad|_K: 1.212e-07 alpha: 6.174e-01 linmin: -2.663e-04 t[s]: 1486.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 3 iterations at t[s]: 1487.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771049 of unit cell: Completed after 0 iterations at t[s]: 1488.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561550 magneticMoment: [ Abs: 1.23632 Tot: -0.24833 ] - SubspaceRotationAdjust: set factor to 0.0459 -ElecMinimize: Iter: 21 G: -1059.060518496513851 |grad|_K: 1.281e-07 alpha: 7.209e-01 linmin: -1.075e-04 t[s]: 1489.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 9 iterations at t[s]: 1489.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771074 of unit cell: Completed after 3 iterations at t[s]: 1490.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563238 magneticMoment: [ Abs: 1.23791 Tot: -0.24934 ] - SubspaceRotationAdjust: set factor to 0.0462 -ElecMinimize: Iter: 22 G: -1059.060521752696559 |grad|_K: 1.235e-07 alpha: 5.652e-01 linmin: 1.046e-04 t[s]: 1491.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771058 of unit cell: Completed after 8 iterations at t[s]: 1491.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771055 of unit cell: Completed after 3 iterations at t[s]: 1492.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.561929 magneticMoment: [ Abs: 1.23987 Tot: -0.24912 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 23 G: -1059.060525305209467 |grad|_K: 1.276e-07 alpha: 6.754e-01 linmin: -1.026e-04 t[s]: 1493.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 3 iterations at t[s]: 1493.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771067 of unit cell: Completed after 0 iterations at t[s]: 1494.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562749 magneticMoment: [ Abs: 1.24239 Tot: -0.24992 ] - SubspaceRotationAdjust: set factor to 0.0491 -ElecMinimize: Iter: 24 G: -1059.060528570006682 |grad|_K: 1.123e-07 alpha: 5.663e-01 linmin: 4.410e-05 t[s]: 1495.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 8 iterations at t[s]: 1495.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771083 of unit cell: Completed after 0 iterations at t[s]: 1496.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563902 magneticMoment: [ Abs: 1.24461 Tot: -0.25072 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 25 G: -1059.060530993575185 |grad|_K: 8.998e-08 alpha: 5.537e-01 linmin: 8.615e-05 t[s]: 1497.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 7 iterations at t[s]: 1497.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771068 of unit cell: Completed after 0 iterations at t[s]: 1498.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562906 magneticMoment: [ Abs: 1.24638 Tot: -0.25051 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 26 G: -1059.060532579463370 |grad|_K: 7.563e-08 alpha: 5.663e-01 linmin: -7.413e-05 t[s]: 1499.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771072 of unit cell: Completed after 3 iterations at t[s]: 1500.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771071 of unit cell: Completed after 0 iterations at t[s]: 1500.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563147 magneticMoment: [ Abs: 1.24810 Tot: -0.25084 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 27 G: -1059.060533606588251 |grad|_K: 5.902e-08 alpha: 5.110e-01 linmin: -5.466e-05 t[s]: 1501.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 4 iterations at t[s]: 1502.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 0 iterations at t[s]: 1502.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563885 magneticMoment: [ Abs: 1.24957 Tot: -0.25134 ] - SubspaceRotationAdjust: set factor to 0.0524 -ElecMinimize: Iter: 28 G: -1059.060534256422898 |grad|_K: 4.306e-08 alpha: 5.319e-01 linmin: -1.077e-04 t[s]: 1503.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 2 iterations at t[s]: 1504.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771075 of unit cell: Completed after 0 iterations at t[s]: 1505.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563461 magneticMoment: [ Abs: 1.25053 Tot: -0.25125 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 29 G: -1059.060534616192854 |grad|_K: 3.507e-08 alpha: 5.507e-01 linmin: -4.296e-04 t[s]: 1506.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1506.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771070 of unit cell: Completed after 0 iterations at t[s]: 1507.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563142 magneticMoment: [ Abs: 1.25136 Tot: -0.25123 ] - SubspaceRotationAdjust: set factor to 0.058 -ElecMinimize: Iter: 30 G: -1059.060534806200167 |grad|_K: 3.527e-08 alpha: 4.343e-01 linmin: 2.334e-04 t[s]: 1508.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771084 of unit cell: Completed after 3 iterations at t[s]: 1508.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1509.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563827 magneticMoment: [ Abs: 1.25250 Tot: -0.25173 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 31 G: -1059.060534946778262 |grad|_K: 3.164e-08 alpha: 3.357e-01 linmin: 7.645e-04 t[s]: 1510.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771081 of unit cell: Completed after 0 iterations at t[s]: 1511.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771082 of unit cell: Completed after 3 iterations at t[s]: 1511.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563911 magneticMoment: [ Abs: 1.25401 Tot: -0.25197 ] - SubspaceRotationAdjust: set factor to 0.062 -ElecMinimize: Iter: 32 G: -1059.060535080068576 |grad|_K: 2.673e-08 alpha: 4.984e-01 linmin: 1.202e-03 t[s]: 1512.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771078 of unit cell: Completed after 0 iterations at t[s]: 1513.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771076 of unit cell: Completed after 0 iterations at t[s]: 1513.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563543 magneticMoment: [ Abs: 1.25593 Tot: -0.25210 ] - SubspaceRotationAdjust: set factor to 0.0719 -ElecMinimize: Iter: 33 G: -1059.060535236897067 |grad|_K: 2.838e-08 alpha: 7.181e-01 linmin: 4.077e-04 t[s]: 1514.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771054 of unit cell: Completed after 8 iterations at t[s]: 1515.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 4 iterations at t[s]: 1516.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563103 magneticMoment: [ Abs: 1.25668 Tot: -0.25202 ] - SubspaceRotationAdjust: set factor to 0.0573 -ElecMinimize: Iter: 34 G: -1059.060535271376011 |grad|_K: 4.210e-08 alpha: 2.232e-01 linmin: 2.890e-03 t[s]: 1517.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 3 iterations at t[s]: 1517.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771069 of unit cell: Completed after 0 iterations at t[s]: 1518.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.25797 Tot: -0.25223 ] - SubspaceRotationAdjust: set factor to 0.0511 -ElecMinimize: Iter: 35 G: -1059.060535333480175 |grad|_K: 4.059e-08 alpha: 1.499e-01 linmin: -3.922e-04 t[s]: 1519.42 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.305e-06 - -Computing DFT-D3 correction: -# coordination-number C 5.843 5.969 5.955 5.940 2.985 5.916 5.969 5.955 5.940 2.985 5.916 5.966 5.955 5.940 2.985 5.912 5.969 5.955 5.940 2.985 -# coordination-number Hf 11.053 16.661 16.695 16.623 13.885 11.052 16.659 16.687 16.623 13.885 12.171 16.659 16.687 16.623 13.885 11.052 16.773 16.686 16.623 13.885 -# coordination-number N 1.103 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.06 -EvdW_6 = -0.120310 -EvdW_8 = -0.212758 - -# Ionic positions in cartesian coordinates: -ion C 15.509228172869335 8.967124034962703 29.705198065684712 1 -ion C 6.495508605370872 0.176446156376458 23.726925560860334 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343599904156168 9.073388641705998 29.247889681074231 1 -ion C 0.304272048885054 0.175929906393829 23.458019130300638 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.525110519113198 3.570632726784339 29.248049986809761 1 -ion C 9.566684231577918 5.531260821440959 24.006209330453764 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.177216447458791 3.571655771020179 28.980294466989413 1 -ion C 3.393666207662165 5.541293438080493 23.726981881050655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.091102410551588 0.041938226201664 31.116886752150506 1 -ion Hf 12.563618847115627 7.263966712835094 26.591144232765600 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.069493456991185 0.040112452453532 30.856257373457350 1 -ion Hf 6.363501370448727 7.263408537670129 26.326630282759254 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.270248763432512 5.359684412756875 31.220042801109646 1 -ion Hf 9.469829122135650 1.891073894085702 26.326557825641697 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.424493508466346 5.258062058882421 31.657457241356461 1 -ion Hf 3.294805006256981 1.905105778331123 26.027856765955963 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.242253639009618 5.341728456278275 34.871629058156969 1 - -# Forces in Cartesian coordinates: -force C -0.000305167578923 -0.000179940179455 0.002981797373615 1 -force C 0.000118912818424 0.000033121325000 -0.000156900865102 1 -force C 0.000255052193050 0.000146050776619 -0.002373496869010 0 -force C 0.000152614351219 0.000088640408289 -0.003694985162737 0 -force C -0.001068808213338 -0.000618131058901 0.023207017398443 0 -force C 0.000072159316459 0.001252335986685 0.001609436916569 1 -force C -0.000067722461129 -0.000040724457004 -0.000180903299605 1 -force C 0.000046395756867 0.000181982960607 -0.002394583569160 0 -force C 0.000144483246717 -0.000212463128478 -0.003385210680037 0 -force C -0.001008168958060 -0.000582685286017 0.023255002098755 0 -force C 0.001141836093960 -0.000557100700345 0.001619781708737 1 -force C -0.000045652393169 -0.000026533702436 0.001287147245331 1 -force C 0.000181701400728 -0.000049919684185 -0.002393871649675 0 -force C -0.000112662577827 0.000231513256316 -0.003385632656889 0 -force C -0.000970204530009 -0.000560932050660 0.022711660016321 0 -force C -0.002239360831128 -0.001318771704650 0.001576013060983 1 -force C 0.000086157896542 0.000087040460857 -0.000162282117642 1 -force C 0.000071871338519 0.000042557815452 -0.001215779527599 0 -force C 0.000395513068036 0.000228698135585 -0.003329855915566 0 -force C -0.001068785448200 -0.000618254843229 0.023206620504067 0 -force Hf -0.002222964087107 0.001412097330007 -0.000115360915060 1 -force Hf -0.002098578715953 -0.001210447023747 0.001821186084316 1 -force Hf 0.000541046229845 0.000315075298726 -0.001760812851644 0 -force Hf -0.000472330123370 -0.000117015009256 0.011289124711685 0 -force Hf 0.001275479495482 0.000736920457667 -0.024144630634103 0 -force Hf 0.002209412429909 0.001287914317476 0.000286141980364 1 -force Hf 0.001871642424396 -0.001218705791896 0.000940537165340 1 -force Hf 0.000424044891608 -0.001291763933108 -0.001182500640254 0 -force Hf -0.000247120770920 -0.000143072245583 0.011327011922268 0 -force Hf 0.001159446699505 0.000765063279611 -0.024250929831779 0 -force Hf 0.001021413306279 0.000598903831791 -0.011459327295342 1 -force Hf -0.000142765935871 0.002226634152840 0.000935242569298 1 -force Hf -0.000910536654558 0.001012404036094 -0.001194279320944 0 -force Hf -0.000342519969642 -0.000196732450169 0.012005937694027 0 -force Hf 0.001241108724443 0.000623250778523 -0.024248691103745 0 -force Hf 0.000138733545788 -0.002634827779548 -0.000095359560457 1 -force Hf 0.000258655944073 0.000137305024010 0.001526913550453 1 -force Hf 0.001756576680499 0.001012831122782 -0.000975445552638 0 -force Hf -0.000337972256186 -0.000350090009732 0.011290590533566 0 -force Hf 0.001192915674901 0.000690447023959 -0.024063756159082 0 -force N -0.000601837314533 -0.000400103292226 -0.006239376310579 1 - -# Energy components: - A_diel = -0.6897056104240998 - Eewald = 38769.6900734416776686 - EH = 39743.4606667840489536 - Eloc = -79582.2133746949984925 - Enl = -270.1478890031953597 - EvdW = -0.3330681347070247 - Exc = -796.6734763226399991 - Exc_core = 594.6258300946381041 - KE = 421.3727504138347513 - MuShift = -0.0077678922655923 -------------------------------------- - Etot = -1120.9159609240275586 - TS = 0.0015630114396621 -------------------------------------- - F = -1120.9175239354672158 - muN = -61.8569886019870978 -------------------------------------- - G = -1059.0605353334801748 - -IonicMinimize: Iter: 7 G: -1059.060535333480175 |grad|_K: 2.189e-03 alpha: 2.408e-01 linmin: -1.308e-01 t[s]: 1525.95 - -#--- Lowdin population analysis --- -# oxidation-state C -0.247 -0.235 -0.235 -0.210 -0.216 -0.233 -0.235 -0.235 -0.211 -0.216 -0.233 -0.230 -0.235 -0.211 -0.215 -0.235 -0.235 -0.234 -0.211 -0.216 -# magnetic-moments C -0.007 +0.001 -0.004 -0.006 -0.191 -0.003 +0.001 -0.005 -0.014 -0.191 -0.003 +0.002 -0.005 -0.014 -0.046 -0.001 +0.001 -0.003 -0.015 -0.191 -# oxidation-state Hf +0.632 +0.252 +0.246 +0.241 +0.114 +0.634 +0.253 +0.249 +0.241 +0.114 -0.102 +0.253 +0.249 +0.242 +0.114 +0.632 +0.249 +0.249 +0.241 +0.116 -# magnetic-moments Hf +0.109 +0.010 +0.001 +0.000 -0.006 +0.114 +0.008 +0.001 +0.001 -0.006 +0.104 +0.008 +0.001 +0.000 -0.006 +0.109 +0.005 +0.001 +0.000 -0.005 -# oxidation-state N -0.869 -# magnetic-moments N -0.010 - - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 -Shifting auxilliary hamiltonian by 0.000148 to set nElectrons=325.563098 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 31 iterations at t[s]: 1528.04 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.563098 magneticMoment: [ Abs: 1.27046 Tot: -0.25314 ] -ElecMinimize: Iter: 0 G: -1058.831519814893454 |grad|_K: 3.629e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.773527 of unit cell: Completed after 35 iterations at t[s]: 1529.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772444 of unit cell: Completed after 32 iterations at t[s]: 1530.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.654282 magneticMoment: [ Abs: 1.24220 Tot: -0.29423 ] - SubspaceRotationAdjust: set factor to 0.047 -ElecMinimize: Iter: 1 G: -1059.032794332230651 |grad|_K: 9.692e-06 alpha: 4.411e-01 linmin: 5.036e-03 t[s]: 1531.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.769750 of unit cell: Completed after 30 iterations at t[s]: 1532.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770119 of unit cell: Completed after 25 iterations at t[s]: 1532.66 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.484965 magneticMoment: [ Abs: 1.23985 Tot: -0.21475 ] - SubspaceRotationAdjust: set factor to 0.0326 -ElecMinimize: Iter: 2 G: -1059.045335750993445 |grad|_K: 6.145e-06 alpha: 3.867e-01 linmin: -1.089e-03 t[s]: 1533.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 28 iterations at t[s]: 1534.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 3 iterations at t[s]: 1534.95 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.576269 magneticMoment: [ Abs: 1.25902 Tot: -0.25978 ] - SubspaceRotationAdjust: set factor to 0.0249 -ElecMinimize: Iter: 3 G: -1059.050459115268723 |grad|_K: 3.101e-06 alpha: 3.852e-01 linmin: 6.922e-04 t[s]: 1536.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771405 of unit cell: Completed after 18 iterations at t[s]: 1536.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 17 iterations at t[s]: 1537.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.565611 magneticMoment: [ Abs: 1.25638 Tot: -0.25436 ] - SubspaceRotationAdjust: set factor to 0.0329 -ElecMinimize: Iter: 4 G: -1059.052625706910703 |grad|_K: 2.115e-06 alpha: 6.499e-01 linmin: -3.736e-05 t[s]: 1538.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770981 of unit cell: Completed after 25 iterations at t[s]: 1538.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770947 of unit cell: Completed after 11 iterations at t[s]: 1539.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537717 magneticMoment: [ Abs: 1.25477 Tot: -0.24147 ] - SubspaceRotationAdjust: set factor to 0.0368 -ElecMinimize: Iter: 5 G: -1059.053732902950060 |grad|_K: 1.956e-06 alpha: 7.090e-01 linmin: -3.325e-05 t[s]: 1540.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 24 iterations at t[s]: 1541.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771346 of unit cell: Completed after 15 iterations at t[s]: 1541.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557727 magneticMoment: [ Abs: 1.26348 Tot: -0.25169 ] - SubspaceRotationAdjust: set factor to 0.0395 -ElecMinimize: Iter: 6 G: -1059.054833633301314 |grad|_K: 2.046e-06 alpha: 8.240e-01 linmin: 2.491e-05 t[s]: 1542.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771017 of unit cell: Completed after 25 iterations at t[s]: 1543.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771013 of unit cell: Completed after 3 iterations at t[s]: 1543.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.528078 magneticMoment: [ Abs: 1.26503 Tot: -0.24084 ] - SubspaceRotationAdjust: set factor to 0.0433 -ElecMinimize: Iter: 7 G: -1059.056049716603411 |grad|_K: 2.008e-06 alpha: 8.336e-01 linmin: -1.450e-05 t[s]: 1544.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771244 of unit cell: Completed after 21 iterations at t[s]: 1545.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771261 of unit cell: Completed after 9 iterations at t[s]: 1546.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536367 magneticMoment: [ Abs: 1.26953 Tot: -0.24835 ] - SubspaceRotationAdjust: set factor to 0.0485 -ElecMinimize: Iter: 8 G: -1059.057310596517254 |grad|_K: 2.081e-06 alpha: 8.949e-01 linmin: -1.249e-05 t[s]: 1547.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771402 of unit cell: Completed after 19 iterations at t[s]: 1547.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771414 of unit cell: Completed after 5 iterations at t[s]: 1548.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540834 magneticMoment: [ Abs: 1.27410 Tot: -0.25730 ] - SubspaceRotationAdjust: set factor to 0.0522 -ElecMinimize: Iter: 9 G: -1059.058798818040032 |grad|_K: 2.141e-06 alpha: 9.834e-01 linmin: -5.986e-06 t[s]: 1549.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771030 of unit cell: Completed after 26 iterations at t[s]: 1549.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771113 of unit cell: Completed after 17 iterations at t[s]: 1550.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.521223 magneticMoment: [ Abs: 1.26846 Tot: -0.25558 ] - SubspaceRotationAdjust: set factor to 0.0517 -ElecMinimize: Iter: 10 G: -1059.060051820584704 |grad|_K: 2.062e-06 alpha: 7.820e-01 linmin: 9.464e-06 t[s]: 1551.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771987 of unit cell: Completed after 27 iterations at t[s]: 1552.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771694 of unit cell: Completed after 25 iterations at t[s]: 1552.85 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.562479 magneticMoment: [ Abs: 1.27098 Tot: -0.27392 ] - SubspaceRotationAdjust: set factor to 0.0397 -ElecMinimize: Iter: 11 G: -1059.060806311156284 |grad|_K: 1.755e-06 alpha: 5.096e-01 linmin: 1.407e-06 t[s]: 1553.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 25 iterations at t[s]: 1554.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 12 iterations at t[s]: 1555.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540957 magneticMoment: [ Abs: 1.26365 Tot: -0.26719 ] - SubspaceRotationAdjust: set factor to 0.0313 -ElecMinimize: Iter: 12 G: -1059.061306686896614 |grad|_K: 1.226e-06 alpha: 4.658e-01 linmin: 1.224e-06 t[s]: 1556.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771352 of unit cell: Completed after 15 iterations at t[s]: 1556.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771366 of unit cell: Completed after 7 iterations at t[s]: 1557.36 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.549270 magneticMoment: [ Abs: 1.26235 Tot: -0.27082 ] - SubspaceRotationAdjust: set factor to 0.0337 -ElecMinimize: Iter: 13 G: -1059.061631369895622 |grad|_K: 9.296e-07 alpha: 6.196e-01 linmin: -1.709e-06 t[s]: 1558.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 17 iterations at t[s]: 1559.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771459 of unit cell: Completed after 1 iterations at t[s]: 1559.58 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.559215 magneticMoment: [ Abs: 1.26139 Tot: -0.27399 ] - SubspaceRotationAdjust: set factor to 0.0331 -ElecMinimize: Iter: 14 G: -1059.061813481664331 |grad|_K: 7.042e-07 alpha: 6.039e-01 linmin: 8.753e-06 t[s]: 1560.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771283 of unit cell: Completed after 19 iterations at t[s]: 1561.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 9 iterations at t[s]: 1561.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551806 magneticMoment: [ Abs: 1.25791 Tot: -0.27031 ] - SubspaceRotationAdjust: set factor to 0.0294 -ElecMinimize: Iter: 15 G: -1059.061901724523523 |grad|_K: 4.656e-07 alpha: 5.108e-01 linmin: -1.781e-06 t[s]: 1562.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771356 of unit cell: Completed after 14 iterations at t[s]: 1563.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771360 of unit cell: Completed after 3 iterations at t[s]: 1564.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.556102 magneticMoment: [ Abs: 1.25690 Tot: -0.27098 ] - SubspaceRotationAdjust: set factor to 0.0323 -ElecMinimize: Iter: 16 G: -1059.061943812277605 |grad|_K: 3.393e-07 alpha: 5.560e-01 linmin: -1.338e-04 t[s]: 1565.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771374 of unit cell: Completed after 9 iterations at t[s]: 1565.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771377 of unit cell: Completed after 3 iterations at t[s]: 1566.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.557783 magneticMoment: [ Abs: 1.25572 Tot: -0.27074 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 17 G: -1059.061970252747415 |grad|_K: 2.799e-07 alpha: 6.547e-01 linmin: -1.293e-04 t[s]: 1567.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 14 iterations at t[s]: 1567.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771316 of unit cell: Completed after 3 iterations at t[s]: 1568.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554140 magneticMoment: [ Abs: 1.25392 Tot: -0.26862 ] - SubspaceRotationAdjust: set factor to 0.039 -ElecMinimize: Iter: 18 G: -1059.061986682041379 |grad|_K: 2.402e-07 alpha: 5.982e-01 linmin: 5.672e-04 t[s]: 1569.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771338 of unit cell: Completed after 11 iterations at t[s]: 1570.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771340 of unit cell: Completed after 0 iterations at t[s]: 1570.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555872 magneticMoment: [ Abs: 1.25290 Tot: -0.26846 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 19 G: -1059.061999443737022 |grad|_K: 1.985e-07 alpha: 6.422e-01 linmin: -6.878e-04 t[s]: 1571.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 4 iterations at t[s]: 1572.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771331 of unit cell: Completed after 0 iterations at t[s]: 1572.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555202 magneticMoment: [ Abs: 1.25180 Tot: -0.26758 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 20 G: -1059.062009768828148 |grad|_K: 2.049e-07 alpha: 7.361e-01 linmin: -1.819e-04 t[s]: 1574.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 14 iterations at t[s]: 1574.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771278 of unit cell: Completed after 3 iterations at t[s]: 1575.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551497 magneticMoment: [ Abs: 1.25023 Tot: -0.26555 ] - SubspaceRotationAdjust: set factor to 0.0559 -ElecMinimize: Iter: 21 G: -1059.062019643338317 |grad|_K: 2.271e-07 alpha: 6.700e-01 linmin: 6.133e-05 t[s]: 1576.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771347 of unit cell: Completed after 14 iterations at t[s]: 1576.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771325 of unit cell: Completed after 9 iterations at t[s]: 1577.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.554385 magneticMoment: [ Abs: 1.24970 Tot: -0.26613 ] - SubspaceRotationAdjust: set factor to 0.0476 -ElecMinimize: Iter: 22 G: -1059.062027725782173 |grad|_K: 2.008e-07 alpha: 4.538e-01 linmin: 6.184e-05 t[s]: 1578.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 11 iterations at t[s]: 1579.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 2 iterations at t[s]: 1579.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551665 magneticMoment: [ Abs: 1.24844 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0513 -ElecMinimize: Iter: 23 G: -1059.062035159241759 |grad|_K: 1.577e-07 alpha: 5.279e-01 linmin: -4.353e-04 t[s]: 1580.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771273 of unit cell: Completed after 9 iterations at t[s]: 1581.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771270 of unit cell: Completed after 3 iterations at t[s]: 1581.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550110 magneticMoment: [ Abs: 1.24771 Tot: -0.26401 ] - SubspaceRotationAdjust: set factor to 0.0547 -ElecMinimize: Iter: 24 G: -1059.062041072417287 |grad|_K: 1.489e-07 alpha: 6.620e-01 linmin: -3.245e-04 t[s]: 1583.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771324 of unit cell: Completed after 13 iterations at t[s]: 1583.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771311 of unit cell: Completed after 6 iterations at t[s]: 1584.14 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552594 magneticMoment: [ Abs: 1.24792 Tot: -0.26511 ] - SubspaceRotationAdjust: set factor to 0.046 -ElecMinimize: Iter: 25 G: -1059.062045104549043 |grad|_K: 1.333e-07 alpha: 5.062e-01 linmin: 4.604e-04 t[s]: 1585.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 9 iterations at t[s]: 1585.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771291 of unit cell: Completed after 3 iterations at t[s]: 1586.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551028 magneticMoment: [ Abs: 1.24763 Tot: -0.26471 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 26 G: -1059.062047737156263 |grad|_K: 9.700e-08 alpha: 4.417e-01 linmin: -1.257e-04 t[s]: 1587.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1587.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 0 iterations at t[s]: 1588.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551162 magneticMoment: [ Abs: 1.24748 Tot: -0.26493 ] - SubspaceRotationAdjust: set factor to 0.0482 -ElecMinimize: Iter: 27 G: -1059.062049574004732 |grad|_K: 7.511e-08 alpha: 5.535e-01 linmin: -3.305e-04 t[s]: 1589.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771310 of unit cell: Completed after 8 iterations at t[s]: 1590.02 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771308 of unit cell: Completed after 0 iterations at t[s]: 1590.61 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552060 magneticMoment: [ Abs: 1.24744 Tot: -0.26542 ] - SubspaceRotationAdjust: set factor to 0.0465 -ElecMinimize: Iter: 28 G: -1059.062050544239810 |grad|_K: 7.038e-08 alpha: 4.884e-01 linmin: -4.577e-05 t[s]: 1591.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 8 iterations at t[s]: 1592.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1592.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551318 magneticMoment: [ Abs: 1.24723 Tot: -0.26534 ] - SubspaceRotationAdjust: set factor to 0.0438 -ElecMinimize: Iter: 29 G: -1059.062051251437651 |grad|_K: 5.928e-08 alpha: 4.109e-01 linmin: 4.186e-04 t[s]: 1593.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 2 iterations at t[s]: 1594.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1594.80 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551691 magneticMoment: [ Abs: 1.24716 Tot: -0.26576 ] - SubspaceRotationAdjust: set factor to 0.0582 -ElecMinimize: Iter: 30 G: -1059.062051895064997 |grad|_K: 4.718e-08 alpha: 5.268e-01 linmin: -1.055e-03 t[s]: 1595.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 3 iterations at t[s]: 1596.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771313 of unit cell: Completed after 0 iterations at t[s]: 1596.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552346 magneticMoment: [ Abs: 1.24707 Tot: -0.26622 ] - SubspaceRotationAdjust: set factor to 0.0587 -ElecMinimize: Iter: 31 G: -1059.062052298057779 |grad|_K: 4.789e-08 alpha: 4.985e-01 linmin: -1.313e-03 t[s]: 1597.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 3 iterations at t[s]: 1598.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771300 of unit cell: Completed after 0 iterations at t[s]: 1599.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551468 magneticMoment: [ Abs: 1.24642 Tot: -0.26600 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 32 G: -1059.062052671786660 |grad|_K: 4.350e-08 alpha: 4.469e-01 linmin: -6.035e-04 t[s]: 1600.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771294 of unit cell: Completed after 3 iterations at t[s]: 1600.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771293 of unit cell: Completed after 0 iterations at t[s]: 1601.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551007 magneticMoment: [ Abs: 1.24583 Tot: -0.26609 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 33 G: -1059.062053038891236 |grad|_K: 4.201e-08 alpha: 5.240e-01 linmin: -1.298e-03 t[s]: 1602.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 3 iterations at t[s]: 1602.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771309 of unit cell: Completed after 0 iterations at t[s]: 1603.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551974 magneticMoment: [ Abs: 1.24541 Tot: -0.26690 ] - SubspaceRotationAdjust: set factor to 0.0934 -ElecMinimize: Iter: 34 G: -1059.062053436470023 |grad|_K: 4.313e-08 alpha: 5.948e-01 linmin: -2.613e-04 t[s]: 1604.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771332 of unit cell: Completed after 8 iterations at t[s]: 1604.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771318 of unit cell: Completed after 5 iterations at t[s]: 1605.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552565 magneticMoment: [ Abs: 1.24513 Tot: -0.26731 ] - SubspaceRotationAdjust: set factor to 0.0655 -ElecMinimize: Iter: 35 G: -1059.062053528000433 |grad|_K: 7.136e-08 alpha: 2.362e-01 linmin: 1.279e-03 t[s]: 1606.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771312 of unit cell: Completed after 3 iterations at t[s]: 1606.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 0 iterations at t[s]: 1607.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.552263 magneticMoment: [ Abs: 1.24437 Tot: -0.26752 ] - SubspaceRotationAdjust: set factor to 0.0693 -ElecMinimize: Iter: 36 G: -1059.062053754827048 |grad|_K: 5.479e-08 alpha: 1.479e-01 linmin: 2.818e-04 t[s]: 1608.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771302 of unit cell: Completed after 6 iterations at t[s]: 1608.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1609.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551489 magneticMoment: [ Abs: 1.24379 Tot: -0.26738 ] - SubspaceRotationAdjust: set factor to 0.0659 -ElecMinimize: Iter: 37 G: -1059.062053889540948 |grad|_K: 3.997e-08 alpha: 1.337e-01 linmin: 1.186e-04 t[s]: 1610.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771298 of unit cell: Completed after 0 iterations at t[s]: 1611.02 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.010711e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771288 of unit cell: Completed after 5 iterations at t[s]: 1611.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771292 of unit cell: Completed after 2 iterations at t[s]: 1612.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.550787 magneticMoment: [ Abs: 1.24301 Tot: -0.26728 ] - SubspaceRotationAdjust: set factor to 0.0625 -ElecMinimize: Iter: 38 G: -1059.062054038653969 |grad|_K: 4.199e-08 alpha: 2.872e-01 linmin: 5.266e-04 t[s]: 1613.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771297 of unit cell: Completed after 3 iterations at t[s]: 1613.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771296 of unit cell: Completed after 0 iterations at t[s]: 1614.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551037 magneticMoment: [ Abs: 1.24231 Tot: -0.26756 ] - SubspaceRotationAdjust: set factor to 0.0896 -ElecMinimize: Iter: 39 G: -1059.062054187137392 |grad|_K: 3.784e-08 alpha: 2.521e-01 linmin: 5.271e-05 t[s]: 1615.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771307 of unit cell: Completed after 7 iterations at t[s]: 1615.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771303 of unit cell: Completed after 0 iterations at t[s]: 1616.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551507 magneticMoment: [ Abs: 1.24199 Tot: -0.26785 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 40 G: -1059.062054276868594 |grad|_K: 5.309e-08 alpha: 1.604e-01 linmin: 3.635e-03 t[s]: 1617.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771305 of unit cell: Completed after 0 iterations at t[s]: 1617.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771304 of unit cell: Completed after 0 iterations at t[s]: 1618.52 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24126 Tot: -0.26812 ] - SubspaceRotationAdjust: set factor to 0.0643 -ElecMinimize: Iter: 41 G: -1059.062054369198222 |grad|_K: 4.662e-08 alpha: 1.477e-01 linmin: 1.533e-06 t[s]: 1619.50 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.256e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.822 5.968 5.955 5.940 2.985 5.923 5.967 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.918 5.968 5.955 5.940 2.985 -# coordination-number Hf 11.029 16.659 16.687 16.623 13.885 11.027 16.655 16.682 16.623 13.885 12.241 16.655 16.682 16.623 13.885 11.027 16.791 16.682 16.623 13.885 -# coordination-number N 1.112 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.05 -EvdW_6 = -0.120335 -EvdW_8 = -0.212889 - -# Ionic positions in cartesian coordinates: -ion C 15.506819494690767 8.965541485450226 29.741832111246694 1 -ion C 6.497815380567920 0.176019133108414 23.724838669612947 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343757838235220 9.088006069611108 29.244977028460564 1 -ion C 0.302781208989874 0.175064433444014 23.455642145115096 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.538140178121255 3.563642905556303 29.244988570239094 1 -ion C 9.566704412632488 5.531256635334659 24.014205103077039 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.158774582684197 3.560973445965934 28.976843573211511 1 -ion C 3.394430459665444 5.543497895589463 23.724865820090749 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.068959130506959 0.053159561027138 31.129778235450146 1 -ion Hf 12.558461299472228 7.260939585326445 26.600617309286825 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.089731102903726 0.052265001747128 30.870514307481329 1 -ion Hf 6.368064063852217 7.260572373239066 26.331371951933356 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274848411289348 5.362260504239512 31.121950853377086 1 -ion Hf 9.469558529196389 1.896466681639920 26.331142262935970 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.423723862596754 5.233102248149944 31.670853528863049 1 -ion Hf 3.296302668651952 1.905914603186367 26.037715404235808 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.233839799543697 5.336788208526175 34.772106190143695 1 - -# Forces in Cartesian coordinates: -force C -0.000115235252488 -0.000058133787873 0.001873730487236 1 -force C -0.000083646539720 -0.000038625538850 0.000839846523760 1 -force C 0.000189810721123 0.000109144756825 -0.002369538962842 0 -force C 0.000145019079758 0.000084193622116 -0.003486871094753 0 -force C -0.001057005997497 -0.000668938496486 0.023831075392721 0 -force C 0.000009172314596 0.000858752602145 -0.000492365465624 1 -force C 0.000014794201877 0.000006712553073 0.000815489906254 1 -force C 0.000137171052815 0.000148195204924 -0.002439368043056 0 -force C 0.000145222189301 -0.000196221187649 -0.003245404658557 0 -force C -0.001086844501284 -0.000627729035733 0.023878328178479 0 -force C 0.000745744742405 -0.000411720919833 -0.000457810894081 1 -force C -0.000034771011364 -0.000018367295785 0.000370802248508 1 -force C 0.000197892924850 0.000045426133629 -0.002439782729693 0 -force C -0.000098279235046 0.000223957984452 -0.003245831628546 0 -force C -0.001002216213096 -0.000579052412465 0.023429691118698 0 -force C -0.000469699651183 -0.000303866242793 -0.000343240489557 1 -force C -0.000074859417429 -0.000053235566206 0.000844484704546 1 -force C 0.000061079189559 0.000036081271739 -0.000986987088863 0 -force C 0.000378095924385 0.000218884306590 -0.003173742387108 0 -force C -0.001106946374022 -0.000582551870524 0.023830545531028 0 -force Hf 0.001192303359717 -0.000762936483669 0.000170240178658 1 -force Hf 0.001515910787086 0.000865128092553 -0.001949314388245 1 -force Hf 0.000461325936069 0.000265115479335 -0.001006655315331 0 -force Hf -0.000441420099933 -0.000105635189259 0.011346800132948 0 -force Hf 0.001240128442799 0.000715978023815 -0.023682121006055 0 -force Hf -0.001099790910810 -0.000634969468384 0.000003106255769 1 -force Hf -0.001377717329858 0.000826894569702 -0.001736460634137 1 -force Hf 0.000475628316216 -0.001103751294367 -0.000779671094489 0 -force Hf -0.000247569686159 -0.000142968198392 0.011386863052324 0 -force Hf 0.001154070319167 0.000749727153719 -0.023799456496047 0 -force Hf -0.000082370004666 -0.000072393146470 -0.002966480808758 1 -force Hf 0.000028706538503 -0.001605410412560 -0.001715028929556 1 -force Hf -0.000718626142353 0.000961661170777 -0.000793545160731 0 -force Hf -0.000364695882036 -0.000209759932053 0.012285943466809 0 -force Hf 0.001225348055036 0.000626123244686 -0.023797421739359 0 -force Hf -0.000173105571386 0.001401080733681 0.000088224781077 1 -force Hf 0.000025271421331 0.000018115795240 -0.002761932272718 1 -force Hf 0.001609595616094 0.000932736024275 -0.000681334681660 0 -force Hf -0.000311377912493 -0.000328949000116 0.011346356703577 0 -force Hf 0.001163097938777 0.000673113269481 -0.023640410044028 0 -force N -0.000492691478324 -0.000273401152058 -0.005399340091090 1 - -# Energy components: - A_diel = -0.7118523933825396 - Eewald = 38779.6693761472270126 - EH = 39752.6947013274257188 - Eloc = -79601.4249698905332480 - Enl = -270.1534625975173185 - EvdW = -0.3332234850449560 - Exc = -796.6865276257407231 - Exc_core = 594.6258066030057989 - KE = 421.4123961704768817 - MuShift = -0.0076089625025492 -------------------------------------- - Etot = -1120.9153647065857058 - TS = 0.0014892958831286 -------------------------------------- - F = -1120.9168540024688809 - muN = -61.8547996332706518 -------------------------------------- - G = -1059.0620543691982220 - -IonicMinimize: Iter: 8 G: -1059.062054369198222 |grad|_K: 1.234e-03 alpha: 5.174e-01 linmin: -6.655e-02 t[s]: 1625.50 - -#--- Lowdin population analysis --- -# oxidation-state C -0.250 -0.235 -0.234 -0.209 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.229 -0.234 -0.211 -0.223 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.007 +0.001 -0.004 -0.007 -0.185 -0.002 +0.002 -0.005 -0.014 -0.186 -0.002 +0.002 -0.005 -0.014 -0.068 -0.001 +0.001 -0.003 -0.015 -0.185 -# oxidation-state Hf +0.639 +0.254 +0.247 +0.242 +0.113 +0.642 +0.255 +0.251 +0.242 +0.113 -0.108 +0.255 +0.251 +0.243 +0.113 +0.640 +0.248 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.104 +0.012 +0.001 +0.001 -0.005 +0.108 +0.010 +0.001 +0.001 -0.005 +0.093 +0.010 +0.001 +0.000 -0.005 +0.103 +0.005 +0.002 +0.001 -0.005 -# oxidation-state N -0.863 -# magnetic-moments N -0.008 - - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 -Shifting auxilliary hamiltonian by -0.000124 to set nElectrons=325.551577 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771627 of unit cell: Completed after 33 iterations at t[s]: 1627.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.551577 magneticMoment: [ Abs: 1.24722 Tot: -0.27445 ] -ElecMinimize: Iter: 0 G: -1058.902944471796445 |grad|_K: 3.027e-05 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.777694 of unit cell: Completed after 37 iterations at t[s]: 1629.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774497 of unit cell: Completed after 34 iterations at t[s]: 1629.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.816356 magneticMoment: [ Abs: 1.25608 Tot: -0.35171 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 1 G: -1059.029958199501834 |grad|_K: 1.633e-05 alpha: 3.959e-01 linmin: 2.363e-04 t[s]: 1630.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.766499 of unit cell: Completed after 32 iterations at t[s]: 1631.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.770911 of unit cell: Completed after 31 iterations at t[s]: 1632.08 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.514449 magneticMoment: [ Abs: 1.21408 Tot: -0.25031 ] - SubspaceRotationAdjust: set factor to 0.0262 -ElecMinimize: Iter: 2 G: -1059.048574913436823 |grad|_K: 5.797e-06 alpha: 2.104e-01 linmin: 2.077e-03 t[s]: 1633.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771039 of unit cell: Completed after 19 iterations at t[s]: 1633.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771253 of unit cell: Completed after 21 iterations at t[s]: 1634.23 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.534292 magneticMoment: [ Abs: 1.22662 Tot: -0.26530 ] - SubspaceRotationAdjust: set factor to 0.0316 -ElecMinimize: Iter: 3 G: -1059.055166168966707 |grad|_K: 2.867e-06 alpha: 5.729e-01 linmin: -1.096e-04 t[s]: 1635.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 26 iterations at t[s]: 1635.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771601 of unit cell: Completed after 9 iterations at t[s]: 1636.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.555809 magneticMoment: [ Abs: 1.22932 Tot: -0.27390 ] - SubspaceRotationAdjust: set factor to 0.0327 -ElecMinimize: Iter: 4 G: -1059.056884219270842 |grad|_K: 1.934e-06 alpha: 5.984e-01 linmin: -3.950e-05 t[s]: 1637.36 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771218 of unit cell: Completed after 25 iterations at t[s]: 1637.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771188 of unit cell: Completed after 11 iterations at t[s]: 1638.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.525925 magneticMoment: [ Abs: 1.22387 Tot: -0.26487 ] - SubspaceRotationAdjust: set factor to 0.0336 -ElecMinimize: Iter: 5 G: -1059.057723388025579 |grad|_K: 1.567e-06 alpha: 6.425e-01 linmin: -3.390e-07 t[s]: 1639.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771407 of unit cell: Completed after 23 iterations at t[s]: 1640.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771461 of unit cell: Completed after 15 iterations at t[s]: 1640.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538231 magneticMoment: [ Abs: 1.22682 Tot: -0.27304 ] - SubspaceRotationAdjust: set factor to 0.0378 -ElecMinimize: Iter: 6 G: -1059.058411545034005 |grad|_K: 1.440e-06 alpha: 8.034e-01 linmin: 1.768e-05 t[s]: 1641.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771399 of unit cell: Completed after 14 iterations at t[s]: 1642.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771394 of unit cell: Completed after 4 iterations at t[s]: 1642.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.527264 magneticMoment: [ Abs: 1.22537 Tot: -0.27440 ] - SubspaceRotationAdjust: set factor to 0.0454 -ElecMinimize: Iter: 7 G: -1059.059037841216877 |grad|_K: 1.350e-06 alpha: 8.667e-01 linmin: -5.638e-06 t[s]: 1643.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771368 of unit cell: Completed after 11 iterations at t[s]: 1644.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771367 of unit cell: Completed after 3 iterations at t[s]: 1644.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.520097 magneticMoment: [ Abs: 1.22295 Tot: -0.27774 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 8 G: -1059.059618341934765 |grad|_K: 1.488e-06 alpha: 9.129e-01 linmin: -7.379e-06 t[s]: 1645.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771756 of unit cell: Completed after 24 iterations at t[s]: 1646.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771739 of unit cell: Completed after 8 iterations at t[s]: 1647.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540131 magneticMoment: [ Abs: 1.22481 Tot: -0.29281 ] - SubspaceRotationAdjust: set factor to 0.053 -ElecMinimize: Iter: 9 G: -1059.060292400125036 |grad|_K: 1.712e-06 alpha: 8.715e-01 linmin: 5.090e-07 t[s]: 1648.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771050 of unit cell: Completed after 27 iterations at t[s]: 1648.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771286 of unit cell: Completed after 24 iterations at t[s]: 1649.33 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.509035 magneticMoment: [ Abs: 1.21578 Tot: -0.29057 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 10 G: -1059.060890047971498 |grad|_K: 1.720e-06 alpha: 5.832e-01 linmin: -3.233e-06 t[s]: 1650.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771763 of unit cell: Completed after 26 iterations at t[s]: 1650.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771752 of unit cell: Completed after 5 iterations at t[s]: 1651.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540791 magneticMoment: [ Abs: 1.21615 Tot: -0.30600 ] - SubspaceRotationAdjust: set factor to 0.0369 -ElecMinimize: Iter: 11 G: -1059.061477327864395 |grad|_K: 1.420e-06 alpha: 5.688e-01 linmin: -2.600e-06 t[s]: 1652.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771667 of unit cell: Completed after 18 iterations at t[s]: 1653.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771660 of unit cell: Completed after 3 iterations at t[s]: 1653.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538209 magneticMoment: [ Abs: 1.21093 Tot: -0.30896 ] - SubspaceRotationAdjust: set factor to 0.038 -ElecMinimize: Iter: 12 G: -1059.061909339317936 |grad|_K: 1.088e-06 alpha: 6.137e-01 linmin: -1.096e-05 t[s]: 1654.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 17 iterations at t[s]: 1655.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 0 iterations at t[s]: 1655.71 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.535755 magneticMoment: [ Abs: 1.20755 Tot: -0.31045 ] - SubspaceRotationAdjust: set factor to 0.0384 -ElecMinimize: Iter: 13 G: -1059.062163653665721 |grad|_K: 8.476e-07 alpha: 6.141e-01 linmin: -5.005e-06 t[s]: 1656.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771690 of unit cell: Completed after 19 iterations at t[s]: 1657.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771689 of unit cell: Completed after 0 iterations at t[s]: 1657.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547067 magneticMoment: [ Abs: 1.20717 Tot: -0.31441 ] - SubspaceRotationAdjust: set factor to 0.0341 -ElecMinimize: Iter: 14 G: -1059.062316458588384 |grad|_K: 6.575e-07 alpha: 6.092e-01 linmin: 3.131e-05 t[s]: 1658.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 19 iterations at t[s]: 1659.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 9 iterations at t[s]: 1659.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538581 magneticMoment: [ Abs: 1.20361 Tot: -0.31132 ] - SubspaceRotationAdjust: set factor to 0.0292 -ElecMinimize: Iter: 15 G: -1059.062395028598985 |grad|_K: 4.418e-07 alpha: 5.226e-01 linmin: 1.009e-05 t[s]: 1660.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771567 of unit cell: Completed after 13 iterations at t[s]: 1661.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771569 of unit cell: Completed after 0 iterations at t[s]: 1662.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541874 magneticMoment: [ Abs: 1.20285 Tot: -0.31157 ] - SubspaceRotationAdjust: set factor to 0.0321 -ElecMinimize: Iter: 16 G: -1059.062432436099016 |grad|_K: 3.099e-07 alpha: 5.494e-01 linmin: -1.302e-04 t[s]: 1663.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 11 iterations at t[s]: 1663.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771592 of unit cell: Completed after 0 iterations at t[s]: 1664.16 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543741 magneticMoment: [ Abs: 1.20217 Tot: -0.31149 ] - SubspaceRotationAdjust: set factor to 0.0359 -ElecMinimize: Iter: 17 G: -1059.062453134020416 |grad|_K: 2.520e-07 alpha: 6.133e-01 linmin: -3.018e-04 t[s]: 1665.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 14 iterations at t[s]: 1665.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1666.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540675 magneticMoment: [ Abs: 1.20069 Tot: -0.30995 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 18 G: -1059.062466416858115 |grad|_K: 2.005e-07 alpha: 5.928e-01 linmin: 7.245e-04 t[s]: 1667.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 9 iterations at t[s]: 1667.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 1 iterations at t[s]: 1668.41 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541787 magneticMoment: [ Abs: 1.19980 Tot: -0.30964 ] - SubspaceRotationAdjust: set factor to 0.0437 -ElecMinimize: Iter: 19 G: -1059.062476009572038 |grad|_K: 1.602e-07 alpha: 6.954e-01 linmin: -8.311e-04 t[s]: 1669.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1669.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 0 iterations at t[s]: 1670.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541262 magneticMoment: [ Abs: 1.19876 Tot: -0.30905 ] - SubspaceRotationAdjust: set factor to 0.0533 -ElecMinimize: Iter: 20 G: -1059.062482184169767 |grad|_K: 1.578e-07 alpha: 6.764e-01 linmin: -3.609e-05 t[s]: 1671.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 11 iterations at t[s]: 1672.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1672.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539066 magneticMoment: [ Abs: 1.19730 Tot: -0.30808 ] - SubspaceRotationAdjust: set factor to 0.0564 -ElecMinimize: Iter: 21 G: -1059.062487958443171 |grad|_K: 1.664e-07 alpha: 6.637e-01 linmin: 1.865e-04 t[s]: 1673.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771562 of unit cell: Completed after 13 iterations at t[s]: 1674.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1674.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541469 magneticMoment: [ Abs: 1.19658 Tot: -0.30878 ] - SubspaceRotationAdjust: set factor to 0.0509 -ElecMinimize: Iter: 22 G: -1059.062492968086644 |grad|_K: 1.572e-07 alpha: 5.243e-01 linmin: 1.746e-04 t[s]: 1675.74 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 11 iterations at t[s]: 1676.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1676.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539379 magneticMoment: [ Abs: 1.19509 Tot: -0.30829 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 23 G: -1059.062496952062475 |grad|_K: 1.293e-07 alpha: 4.689e-01 linmin: -3.698e-05 t[s]: 1677.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1678.38 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1678.97 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539703 magneticMoment: [ Abs: 1.19362 Tot: -0.30867 ] - SubspaceRotationAdjust: set factor to 0.0514 -ElecMinimize: Iter: 24 G: -1059.062500778048616 |grad|_K: 1.087e-07 alpha: 6.534e-01 linmin: -1.520e-04 t[s]: 1679.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1680.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 0 iterations at t[s]: 1681.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539837 magneticMoment: [ Abs: 1.19225 Tot: -0.30926 ] - SubspaceRotationAdjust: set factor to 0.0555 -ElecMinimize: Iter: 25 G: -1059.062503688656079 |grad|_K: 9.484e-08 alpha: 6.994e-01 linmin: -6.209e-05 t[s]: 1682.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 5 iterations at t[s]: 1682.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1683.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539085 magneticMoment: [ Abs: 1.19101 Tot: -0.30971 ] - SubspaceRotationAdjust: set factor to 0.0594 -ElecMinimize: Iter: 26 G: -1059.062505574902161 |grad|_K: 8.141e-08 alpha: 5.966e-01 linmin: 2.708e-04 t[s]: 1684.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1684.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 0 iterations at t[s]: 1685.27 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539674 magneticMoment: [ Abs: 1.19010 Tot: -0.31072 ] - SubspaceRotationAdjust: set factor to 0.0661 -ElecMinimize: Iter: 27 G: -1059.062506845925782 |grad|_K: 6.367e-08 alpha: 5.620e-01 linmin: -1.781e-04 t[s]: 1686.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1686.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1687.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539047 magneticMoment: [ Abs: 1.18857 Tot: -0.31116 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 28 G: -1059.062507797766102 |grad|_K: 5.681e-08 alpha: 6.598e-01 linmin: -6.731e-04 t[s]: 1688.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 3 iterations at t[s]: 1688.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1689.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538464 magneticMoment: [ Abs: 1.18694 Tot: -0.31167 ] - SubspaceRotationAdjust: set factor to 0.0892 -ElecMinimize: Iter: 29 G: -1059.062508517368769 |grad|_K: 5.800e-08 alpha: 6.143e-01 linmin: -2.386e-04 t[s]: 1690.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1691.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 0 iterations at t[s]: 1691.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539507 magneticMoment: [ Abs: 1.18564 Tot: -0.31304 ] - SubspaceRotationAdjust: set factor to 0.0821 -ElecMinimize: Iter: 30 G: -1059.062509137753750 |grad|_K: 6.530e-08 alpha: 5.132e-01 linmin: 8.093e-04 t[s]: 1692.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 9 iterations at t[s]: 1693.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 4 iterations at t[s]: 1694.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538524 magneticMoment: [ Abs: 1.18417 Tot: -0.31334 ] - SubspaceRotationAdjust: set factor to 0.0675 -ElecMinimize: Iter: 31 G: -1059.062509446604963 |grad|_K: 6.180e-08 alpha: 2.453e-01 linmin: 6.783e-04 t[s]: 1695.13 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1695.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1696.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538682 magneticMoment: [ Abs: 1.18227 Tot: -0.31409 ] - SubspaceRotationAdjust: set factor to 0.0993 -ElecMinimize: Iter: 32 G: -1059.062509871645943 |grad|_K: 4.925e-08 alpha: 3.193e-01 linmin: -1.806e-03 t[s]: 1697.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1697.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 3 iterations at t[s]: 1698.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539275 magneticMoment: [ Abs: 1.18161 Tot: -0.31461 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 33 G: -1059.062509988847069 |grad|_K: 6.953e-08 alpha: 1.818e-01 linmin: -1.240e-04 t[s]: 1699.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 1 iterations at t[s]: 1700.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 0 iterations at t[s]: 1700.63 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539086 magneticMoment: [ Abs: 1.17961 Tot: -0.31558 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 34 G: -1059.062510371175449 |grad|_K: 6.692e-08 alpha: 2.218e-01 linmin: -2.296e-04 t[s]: 1701.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 9 iterations at t[s]: 1702.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 4 iterations at t[s]: 1702.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538430 magneticMoment: [ Abs: 1.17854 Tot: -0.31590 ] - SubspaceRotationAdjust: set factor to 0.0673 -ElecMinimize: Iter: 35 G: -1059.062510494402886 |grad|_K: 5.553e-08 alpha: 1.094e-01 linmin: 4.958e-04 t[s]: 1704.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 0 iterations at t[s]: 1704.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1705.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537643 magneticMoment: [ Abs: 1.17618 Tot: -0.31666 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 36 G: -1059.062510754250980 |grad|_K: 5.612e-08 alpha: 3.133e-01 linmin: 1.188e-03 t[s]: 1706.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 4 iterations at t[s]: 1706.81 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1707.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538185 magneticMoment: [ Abs: 1.17396 Tot: -0.31778 ] - SubspaceRotationAdjust: set factor to 0.091 -ElecMinimize: Iter: 37 G: -1059.062511030928363 |grad|_K: 5.448e-08 alpha: 2.891e-01 linmin: 1.443e-04 t[s]: 1708.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771534 of unit cell: Completed after 9 iterations at t[s]: 1709.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 4 iterations at t[s]: 1709.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538704 magneticMoment: [ Abs: 1.17269 Tot: -0.31842 ] - SubspaceRotationAdjust: set factor to 0.0829 -ElecMinimize: Iter: 38 G: -1059.062511172864788 |grad|_K: 5.901e-08 alpha: 1.604e-01 linmin: 4.311e-04 t[s]: 1710.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 0 iterations at t[s]: 1711.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 0 iterations at t[s]: 1711.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538427 magneticMoment: [ Abs: 1.17044 Tot: -0.31910 ] - SubspaceRotationAdjust: set factor to 0.0731 -ElecMinimize: Iter: 39 G: -1059.062511411984588 |grad|_K: 5.938e-08 alpha: 2.075e-01 linmin: 2.510e-06 t[s]: 1712.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 8 iterations at t[s]: 1713.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 4 iterations at t[s]: 1714.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537770 magneticMoment: [ Abs: 1.16929 Tot: -0.31925 ] - SubspaceRotationAdjust: set factor to 0.0608 -ElecMinimize: Iter: 40 G: -1059.062511485223467 |grad|_K: 4.751e-08 alpha: 9.073e-02 linmin: 1.208e-03 t[s]: 1715.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1715.70 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.721755e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 3 iterations at t[s]: 1716.29 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 0 iterations at t[s]: 1716.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537037 magneticMoment: [ Abs: 1.16687 Tot: -0.31981 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 41 G: -1059.062511688197901 |grad|_K: 4.485e-08 alpha: 2.953e-01 linmin: -9.504e-04 t[s]: 1717.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 1 iterations at t[s]: 1718.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 0 iterations at t[s]: 1719.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537511 magneticMoment: [ Abs: 1.16450 Tot: -0.32089 ] - SubspaceRotationAdjust: set factor to 0.0916 -ElecMinimize: Iter: 42 G: -1059.062511952216710 |grad|_K: 5.151e-08 alpha: 3.500e-01 linmin: -3.660e-04 t[s]: 1720.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1720.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 5 iterations at t[s]: 1721.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538228 magneticMoment: [ Abs: 1.16350 Tot: -0.32158 ] - SubspaceRotationAdjust: set factor to 0.0794 -ElecMinimize: Iter: 43 G: -1059.062512034505971 |grad|_K: 5.789e-08 alpha: 1.202e-01 linmin: 2.756e-03 t[s]: 1722.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 2 iterations at t[s]: 1722.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1723.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538721 magneticMoment: [ Abs: 1.16185 Tot: -0.32241 ] - SubspaceRotationAdjust: set factor to 0.0758 -ElecMinimize: Iter: 44 G: -1059.062512167711020 |grad|_K: 5.402e-08 alpha: 1.406e-01 linmin: -3.375e-03 t[s]: 1724.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 3 iterations at t[s]: 1725.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1725.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538411 magneticMoment: [ Abs: 1.15965 Tot: -0.32304 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 45 G: -1059.062512405485450 |grad|_K: 4.369e-08 alpha: 1.859e-01 linmin: -3.344e-03 t[s]: 1726.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 7 iterations at t[s]: 1727.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 3 iterations at t[s]: 1727.86 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537965 magneticMoment: [ Abs: 1.15857 Tot: -0.32315 ] - SubspaceRotationAdjust: set factor to 0.1 -ElecMinimize: Iter: 46 G: -1059.062512464390466 |grad|_K: 5.424e-08 alpha: 1.172e-01 linmin: -1.611e-03 t[s]: 1728.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 2 iterations at t[s]: 1729.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1730.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537630 magneticMoment: [ Abs: 1.15578 Tot: -0.32355 ] - SubspaceRotationAdjust: set factor to 0.093 -ElecMinimize: Iter: 47 G: -1059.062512701774040 |grad|_K: 5.216e-08 alpha: 1.910e-01 linmin: -4.758e-03 t[s]: 1731.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 6 iterations at t[s]: 1731.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 0 iterations at t[s]: 1732.32 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538058 magneticMoment: [ Abs: 1.15392 Tot: -0.32402 ] - SubspaceRotationAdjust: set factor to 0.102 -ElecMinimize: Iter: 48 G: -1059.062512853461612 |grad|_K: 5.557e-08 alpha: 1.402e-01 linmin: 4.217e-04 t[s]: 1733.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 4 iterations at t[s]: 1733.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1734.51 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538968 magneticMoment: [ Abs: 1.15154 Tot: -0.32494 ] - SubspaceRotationAdjust: set factor to 0.114 -ElecMinimize: Iter: 49 G: -1059.062513032994957 |grad|_K: 5.692e-08 alpha: 1.703e-01 linmin: -1.420e-03 t[s]: 1735.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1736.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1736.69 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539597 magneticMoment: [ Abs: 1.14906 Tot: -0.32597 ] - SubspaceRotationAdjust: set factor to 0.092 -ElecMinimize: Iter: 50 G: -1059.062513248830101 |grad|_K: 7.614e-08 alpha: 1.712e-01 linmin: -1.199e-03 t[s]: 1737.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 8 iterations at t[s]: 1738.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 3 iterations at t[s]: 1738.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539269 magneticMoment: [ Abs: 1.14591 Tot: -0.32687 ] - SubspaceRotationAdjust: set factor to 0.121 -ElecMinimize: Iter: 51 G: -1059.062513515224509 |grad|_K: 6.277e-08 alpha: 1.128e-01 linmin: 8.568e-04 t[s]: 1740.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 4 iterations at t[s]: 1740.57 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1741.15 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538509 magneticMoment: [ Abs: 1.14273 Tot: -0.32743 ] - SubspaceRotationAdjust: set factor to 0.143 -ElecMinimize: Iter: 52 G: -1059.062513708082861 |grad|_K: 6.293e-08 alpha: 1.544e-01 linmin: -9.734e-04 t[s]: 1742.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 8 iterations at t[s]: 1742.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 3 iterations at t[s]: 1743.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538072 magneticMoment: [ Abs: 1.14065 Tot: -0.32765 ] - SubspaceRotationAdjust: set factor to 0.0956 -ElecMinimize: Iter: 53 G: -1059.062513796216535 |grad|_K: 1.025e-07 alpha: 9.401e-02 linmin: -9.567e-04 t[s]: 1744.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 3 iterations at t[s]: 1744.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1745.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538157 magneticMoment: [ Abs: 1.13598 Tot: -0.32835 ] - SubspaceRotationAdjust: set factor to 0.0738 -ElecMinimize: Iter: 54 G: -1059.062514128328758 |grad|_K: 9.514e-08 alpha: 8.027e-02 linmin: 2.733e-04 t[s]: 1746.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1747.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 3 iterations at t[s]: 1747.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538729 magneticMoment: [ Abs: 1.13376 Tot: -0.32886 ] - SubspaceRotationAdjust: set factor to 0.111 -ElecMinimize: Iter: 55 G: -1059.062514244907334 |grad|_K: 6.779e-08 alpha: 4.616e-02 linmin: 2.264e-04 t[s]: 1748.84 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 1 iterations at t[s]: 1749.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.384865e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 8 iterations at t[s]: 1749.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 0 iterations at t[s]: 1750.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539641 magneticMoment: [ Abs: 1.13138 Tot: -0.32955 ] - SubspaceRotationAdjust: set factor to 0.101 -ElecMinimize: Iter: 56 G: -1059.062514429978592 |grad|_K: 8.644e-08 alpha: 1.010e-01 linmin: 2.480e-03 t[s]: 1751.65 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1752.75 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540235 magneticMoment: [ Abs: 1.12726 Tot: -0.33047 ] - SubspaceRotationAdjust: set factor to 0.103 -ElecMinimize: Iter: 57 G: -1059.062514587851865 |grad|_K: 7.401e-08 alpha: 1.035e-01 linmin: -5.853e-06 t[s]: 1753.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 2 iterations at t[s]: 1754.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 0 iterations at t[s]: 1755.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540050 magneticMoment: [ Abs: 1.12271 Tot: -0.33136 ] - SubspaceRotationAdjust: set factor to 0.105 -ElecMinimize: Iter: 58 G: -1059.062514913179939 |grad|_K: 8.185e-08 alpha: 1.552e-01 linmin: -1.149e-03 t[s]: 1756.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 9 iterations at t[s]: 1756.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 5 iterations at t[s]: 1757.22 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539305 magneticMoment: [ Abs: 1.11992 Tot: -0.33171 ] - SubspaceRotationAdjust: set factor to 0.0948 -ElecMinimize: Iter: 59 G: -1059.062515092393824 |grad|_K: 6.565e-08 alpha: 7.488e-02 linmin: 7.972e-04 t[s]: 1758.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 3 iterations at t[s]: 1758.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 0 iterations at t[s]: 1759.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538475 magneticMoment: [ Abs: 1.11660 Tot: -0.33197 ] - SubspaceRotationAdjust: set factor to 0.119 -ElecMinimize: Iter: 60 G: -1059.062515303706050 |grad|_K: 5.757e-08 alpha: 1.337e-01 linmin: -2.579e-03 t[s]: 1760.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771506 of unit cell: Completed after 3 iterations at t[s]: 1761.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 0 iterations at t[s]: 1761.59 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537854 magneticMoment: [ Abs: 1.11376 Tot: -0.33204 ] - SubspaceRotationAdjust: set factor to 0.0926 -ElecMinimize: Iter: 61 G: -1059.062515536474848 |grad|_K: 6.892e-08 alpha: 1.430e-01 linmin: -3.413e-03 t[s]: 1762.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1763.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1763.83 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538172 magneticMoment: [ Abs: 1.10950 Tot: -0.33240 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 62 G: -1059.062515888193047 |grad|_K: 6.913e-08 alpha: 1.565e-01 linmin: -1.424e-04 t[s]: 1764.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771525 of unit cell: Completed after 8 iterations at t[s]: 1765.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 5 iterations at t[s]: 1765.99 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538603 magneticMoment: [ Abs: 1.10786 Tot: -0.33260 ] - SubspaceRotationAdjust: set factor to 0.13 -ElecMinimize: Iter: 63 G: -1059.062515961701365 |grad|_K: 7.668e-08 alpha: 6.213e-02 linmin: 9.992e-04 t[s]: 1766.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1767.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 0 iterations at t[s]: 1768.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539098 magneticMoment: [ Abs: 1.10442 Tot: -0.33297 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 64 G: -1059.062516160816585 |grad|_K: 7.431e-08 alpha: 1.074e-01 linmin: -1.231e-03 t[s]: 1769.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 0 iterations at t[s]: 1769.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 2 iterations at t[s]: 1770.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539016 magneticMoment: [ Abs: 1.09916 Tot: -0.33337 ] - SubspaceRotationAdjust: set factor to 0.173 -ElecMinimize: Iter: 65 G: -1059.062516511809235 |grad|_K: 8.324e-08 alpha: 1.770e-01 linmin: 7.712e-04 t[s]: 1771.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771498 of unit cell: Completed after 8 iterations at t[s]: 1771.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 6 iterations at t[s]: 1772.34 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538395 magneticMoment: [ Abs: 1.09687 Tot: -0.33338 ] - SubspaceRotationAdjust: set factor to 0.17 -ElecMinimize: Iter: 66 G: -1059.062516667271211 |grad|_K: 7.048e-08 alpha: 6.036e-02 linmin: 8.662e-04 t[s]: 1773.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 1 iterations at t[s]: 1773.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1774.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537539 magneticMoment: [ Abs: 1.09247 Tot: -0.33342 ] - SubspaceRotationAdjust: set factor to 0.163 -ElecMinimize: Iter: 67 G: -1059.062516869153569 |grad|_K: 9.335e-08 alpha: 1.671e-01 linmin: 1.011e-03 t[s]: 1775.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 3 iterations at t[s]: 1775.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1776.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537833 magneticMoment: [ Abs: 1.08811 Tot: -0.33368 ] - SubspaceRotationAdjust: set factor to 0.159 -ElecMinimize: Iter: 68 G: -1059.062517108029851 |grad|_K: 8.683e-08 alpha: 9.899e-02 linmin: 1.163e-04 t[s]: 1777.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771524 of unit cell: Completed after 8 iterations at t[s]: 1778.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 0 iterations at t[s]: 1778.70 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538543 magneticMoment: [ Abs: 1.08521 Tot: -0.33381 ] - SubspaceRotationAdjust: set factor to 0.145 -ElecMinimize: Iter: 69 G: -1059.062517322332724 |grad|_K: 8.613e-08 alpha: 7.601e-02 linmin: 1.987e-03 t[s]: 1779.69 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 0 iterations at t[s]: 1780.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771519 of unit cell: Completed after 2 iterations at t[s]: 1780.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538455 magneticMoment: [ Abs: 1.08018 Tot: -0.33329 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 70 G: -1059.062517484057480 |grad|_K: 7.340e-08 alpha: 1.233e-01 linmin: 1.664e-03 t[s]: 1781.78 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 3 iterations at t[s]: 1782.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771508 of unit cell: Completed after 0 iterations at t[s]: 1782.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537706 magneticMoment: [ Abs: 1.07643 Tot: -0.33257 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 71 G: -1059.062517664342067 |grad|_K: 7.190e-08 alpha: 1.232e-01 linmin: -5.996e-05 t[s]: 1783.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 3 iterations at t[s]: 1784.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771494 of unit cell: Completed after 0 iterations at t[s]: 1785.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536807 magneticMoment: [ Abs: 1.07316 Tot: -0.33184 ] - SubspaceRotationAdjust: set factor to 0.218 -ElecMinimize: Iter: 72 G: -1059.062517881367512 |grad|_K: 8.624e-08 alpha: 1.194e-01 linmin: 2.074e-05 t[s]: 1786.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771501 of unit cell: Completed after 3 iterations at t[s]: 1786.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771500 of unit cell: Completed after 0 iterations at t[s]: 1787.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537086 magneticMoment: [ Abs: 1.06995 Tot: -0.33153 ] - SubspaceRotationAdjust: set factor to 0.334 -ElecMinimize: Iter: 73 G: -1059.062518125508859 |grad|_K: 6.448e-08 alpha: 9.796e-02 linmin: -4.624e-04 t[s]: 1788.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 2 iterations at t[s]: 1788.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 3 iterations at t[s]: 1789.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538488 magneticMoment: [ Abs: 1.06652 Tot: -0.33139 ] - SubspaceRotationAdjust: set factor to 0.308 -ElecMinimize: Iter: 74 G: -1059.062518354440272 |grad|_K: 8.161e-08 alpha: 2.156e-01 linmin: 2.706e-03 t[s]: 1790.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 5 iterations at t[s]: 1790.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771518 of unit cell: Completed after 3 iterations at t[s]: 1791.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538184 magneticMoment: [ Abs: 1.06400 Tot: -0.33065 ] - SubspaceRotationAdjust: set factor to 0.346 -ElecMinimize: Iter: 75 G: -1059.062518437945300 |grad|_K: 9.021e-08 alpha: 8.655e-02 linmin: 8.334e-05 t[s]: 1792.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 4 iterations at t[s]: 1792.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771497 of unit cell: Completed after 0 iterations at t[s]: 1793.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536776 magneticMoment: [ Abs: 1.06064 Tot: -0.32909 ] - SubspaceRotationAdjust: set factor to 0.351 -ElecMinimize: Iter: 76 G: -1059.062518680592802 |grad|_K: 7.781e-08 alpha: 8.696e-02 linmin: -1.563e-04 t[s]: 1794.45 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771493 of unit cell: Completed after 2 iterations at t[s]: 1794.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771491 of unit cell: Completed after 0 iterations at t[s]: 1795.60 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536480 magneticMoment: [ Abs: 1.05721 Tot: -0.32739 ] - SubspaceRotationAdjust: set factor to 0.463 -ElecMinimize: Iter: 77 G: -1059.062518999179474 |grad|_K: 7.133e-08 alpha: 1.354e-01 linmin: -9.924e-04 t[s]: 1796.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771513 of unit cell: Completed after 8 iterations at t[s]: 1797.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771503 of unit cell: Completed after 4 iterations at t[s]: 1797.72 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537300 magneticMoment: [ Abs: 1.05605 Tot: -0.32685 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 78 G: -1059.062519141895791 |grad|_K: 1.130e-07 alpha: 7.268e-02 linmin: 5.929e-04 t[s]: 1798.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 3 iterations at t[s]: 1799.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771515 of unit cell: Completed after 1 iterations at t[s]: 1799.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538109 magneticMoment: [ Abs: 1.05442 Tot: -0.32601 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 79 G: -1059.062519327108021 |grad|_K: 1.065e-07 alpha: 4.844e-02 linmin: 3.066e-04 t[s]: 1800.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771511 of unit cell: Completed after 3 iterations at t[s]: 1801.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1801.98 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537844 magneticMoment: [ Abs: 1.05312 Tot: -0.32513 ] - SubspaceRotationAdjust: set factor to 0.284 -ElecMinimize: Iter: 80 G: -1059.062519484157292 |grad|_K: 6.830e-08 alpha: 4.257e-02 linmin: 1.155e-04 t[s]: 1802.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 3 iterations at t[s]: 1803.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771509 of unit cell: Completed after 0 iterations at t[s]: 1804.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537631 magneticMoment: [ Abs: 1.05253 Tot: -0.32466 ] - SubspaceRotationAdjust: set factor to 0.297 -ElecMinimize: Iter: 81 G: -1059.062519579049876 |grad|_K: 6.717e-08 alpha: 5.156e-02 linmin: -2.131e-03 t[s]: 1805.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771505 of unit cell: Completed after 5 iterations at t[s]: 1805.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771504 of unit cell: Completed after 0 iterations at t[s]: 1806.20 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537302 magneticMoment: [ Abs: 1.05177 Tot: -0.32390 ] - SubspaceRotationAdjust: set factor to 0.253 -ElecMinimize: Iter: 82 G: -1059.062519779372451 |grad|_K: 8.092e-08 alpha: 7.001e-02 linmin: -3.579e-03 t[s]: 1807.18 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771510 of unit cell: Completed after 3 iterations at t[s]: 1807.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 0 iterations at t[s]: 1808.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537869 magneticMoment: [ Abs: 1.05054 Tot: -0.32256 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 83 G: -1059.062520155413040 |grad|_K: 6.942e-08 alpha: 9.406e-02 linmin: -1.087e-03 t[s]: 1809.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 8 iterations at t[s]: 1809.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 4 iterations at t[s]: 1810.43 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538267 magneticMoment: [ Abs: 1.05022 Tot: -0.32215 ] - SubspaceRotationAdjust: set factor to 0.219 -ElecMinimize: Iter: 84 G: -1059.062520198488528 |grad|_K: 7.613e-08 alpha: 3.595e-02 linmin: 1.196e-03 t[s]: 1811.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 0 iterations at t[s]: 1811.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 3 iterations at t[s]: 1812.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.04919 Tot: -0.32062 ] - SubspaceRotationAdjust: set factor to 0.204 -ElecMinimize: Iter: 85 G: -1059.062520281243906 |grad|_K: 8.920e-08 alpha: 8.360e-02 linmin: 1.230e-03 t[s]: 1813.59 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.068e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.803 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 5.915 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.006 16.655 16.701 16.623 13.885 11.004 16.650 16.689 16.623 13.885 12.274 16.650 16.689 16.623 13.885 11.005 16.803 16.689 16.623 13.885 -# coordination-number N 1.121 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120383 -EvdW_8 = -0.213095 - -# Ionic positions in cartesian coordinates: -ion C 15.504431559231676 8.964055842854247 29.778722983895257 1 -ion C 6.498700739450329 0.175561800845601 23.728181694417199 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343910226023468 9.104921986255874 29.235127472424583 1 -ion C 0.302103751891364 0.174656761092501 23.458579856451749 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553067318451923 3.555543649586263 29.235273002343721 1 -ion C 9.566613898680519 5.531203714980806 24.019971364674777 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.142549805015880 3.551355946165152 28.967476700832584 1 -ion C 3.394464267612320 5.544485860222495 23.728227942033655 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.062217799407883 0.054959254569815 31.139812712879010 1 -ion Hf 12.568160516031067 7.266402750644431 26.590728139616179 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.095619654679164 0.056133535306602 30.879780314915891 1 -ion Hf 6.359173302157767 7.266019930144690 26.320067497584510 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.276953248841753 5.363113144905002 31.041240625583871 1 -ion Hf 9.469795537678097 1.886085675807209 26.319875965878982 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421338568709636 5.226090845849953 31.680609696569665 1 -ion Hf 3.297342488051234 1.906519037769724 26.024013180345900 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.223800364522740 5.331309681998278 34.672762365516576 1 - -# Forces in Cartesian coordinates: -force C 0.000071120149582 0.000050075418877 -0.000947849562624 1 -force C 0.000124474807001 -0.000134141978147 -0.000414992089000 1 -force C 0.000236540545972 0.000136514088018 -0.002228837103347 0 -force C 0.000151650321659 0.000088034241550 -0.003545597454330 0 -force C -0.000967504153311 -0.000724476283565 0.023856170847389 0 -force C 0.000006969546454 0.000057311831771 -0.000926174052081 1 -force C -0.000161021240580 -0.000089855152346 -0.000391378369670 1 -force C 0.000085035715016 0.000171917455773 -0.002300516215577 0 -force C 0.000141795348506 -0.000226748615131 -0.003257553614370 0 -force C -0.001177963462860 -0.000680336520320 0.023914031505433 0 -force C 0.000041015821495 -0.000039144157971 -0.000987642937409 1 -force C -0.000031893141731 -0.000019176838457 -0.000369441509885 1 -force C 0.000193374141557 -0.000011611511838 -0.002301888339002 0 -force C -0.000126336918232 0.000236223097079 -0.003259150787325 0 -force C -0.001009659825520 -0.000583696678558 0.023537706096807 0 -force C 0.000531990920035 0.000328468646340 -0.000883086286081 1 -force C -0.000048809604000 0.000169891693636 -0.000422693734136 1 -force C 0.000050815811451 0.000030659888405 -0.000683022108064 0 -force C 0.000411330246503 0.000238035942891 -0.003182708098508 0 -force C -0.001111042457744 -0.000477179053037 0.023856634877377 0 -force Hf 0.000497208428624 -0.000308288954323 -0.000624893971007 1 -force Hf 0.000296846151412 0.000201222651905 -0.000156659745366 1 -force Hf 0.000522378286402 0.000302382995416 -0.002322982957852 0 -force Hf -0.000327338364474 -0.000151654345351 0.011330565470637 0 -force Hf 0.001128876755428 0.000650964829087 -0.023510999896574 0 -force Hf -0.000492710403291 -0.000427841962113 -0.000571721523031 1 -force Hf -0.000263946394687 0.000095982863118 0.000506379088121 1 -force Hf 0.000530026832236 -0.001484720062892 -0.001697446874174 0 -force Hf -0.000343078396231 -0.000198336534040 0.011374277326759 0 -force Hf 0.001244680525286 0.000698523985866 -0.023615055419694 0 -force Hf -0.000588090560696 -0.000247387113096 0.002378823405107 1 -force Hf -0.000047447788957 -0.000291920453260 0.000488294290046 1 -force Hf -0.001022907027303 0.001194231001854 -0.001710797887400 0 -force Hf -0.000405825797499 -0.000234119562557 0.012449040610635 0 -force Hf 0.001227255162842 0.000730995615152 -0.023613611732023 0 -force Hf -0.000011915392884 0.000631088328379 -0.000575465340721 1 -force Hf -0.000165596256774 -0.000114127947356 0.000452395891880 1 -force Hf 0.002015524698705 0.001167350944600 -0.001566620636692 0 -force Hf -0.000296103541030 -0.000208127483115 0.011332682747542 0 -force Hf 0.001157747375331 0.000670231259027 -0.023622852284710 0 -force N -0.000392498034303 -0.000241084923559 -0.000720502209732 1 - -# Energy components: - A_diel = -0.7320579393514058 - Eewald = 38794.1410491641290719 - EH = 39766.0375185524899280 - Eloc = -79629.2447557189589133 - Enl = -270.1594677016043988 - EvdW = -0.3334782106493844 - Exc = -796.7011054863980917 - Exc_core = 594.6257437730023412 - KE = 421.4606504893110923 - MuShift = -0.0074274603517292 -------------------------------------- - Etot = -1120.9133305383718380 - TS = 0.0014895137979732 -------------------------------------- - F = -1120.9148200521697163 - muN = -61.8522997709257680 -------------------------------------- - G = -1059.0625202812439056 - -IonicMinimize: Iter: 9 G: -1059.062520281243906 |grad|_K: 5.374e-04 alpha: 7.974e-01 linmin: 1.720e-02 t[s]: 1819.19 - -#--- Lowdin population analysis --- -# oxidation-state C -0.253 -0.235 -0.234 -0.209 -0.225 -0.233 -0.235 -0.234 -0.210 -0.225 -0.233 -0.228 -0.234 -0.210 -0.227 -0.234 -0.235 -0.233 -0.210 -0.225 -# magnetic-moments C -0.005 +0.000 -0.005 -0.011 -0.130 -0.001 +0.001 -0.005 -0.014 -0.140 -0.001 +0.001 -0.005 -0.014 -0.173 -0.001 +0.000 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.647 +0.253 +0.247 +0.243 +0.113 +0.650 +0.255 +0.251 +0.243 +0.113 -0.115 +0.255 +0.251 +0.243 +0.113 +0.648 +0.244 +0.250 +0.243 +0.115 -# magnetic-moments Hf +0.077 +0.010 +0.001 +0.001 -0.001 +0.079 +0.009 +0.002 +0.001 +0.000 +0.065 +0.009 +0.002 +0.001 +0.000 +0.076 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.851 -# magnetic-moments N -0.004 - - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 -Shifting auxilliary hamiltonian by -0.000143 to set nElectrons=325.538420 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 21 iterations at t[s]: 1821.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538420 magneticMoment: [ Abs: 1.06163 Tot: -0.32411 ] -ElecMinimize: Iter: 0 G: -1059.062401169696159 |grad|_K: 1.563e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.774479 of unit cell: Completed after 31 iterations at t[s]: 1822.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771753 of unit cell: Completed after 31 iterations at t[s]: 1823.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.553926 magneticMoment: [ Abs: 1.06267 Tot: -0.32630 ] - SubspaceRotationAdjust: set factor to 0.132 -ElecMinimize: Iter: 1 G: -1059.062453426178990 |grad|_K: 5.998e-07 alpha: 6.205e-02 linmin: 6.772e-04 t[s]: 1824.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771696 of unit cell: Completed after 11 iterations at t[s]: 1825.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.861496e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 14 iterations at t[s]: 1825.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771530 of unit cell: Completed after 11 iterations at t[s]: 1826.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540339 magneticMoment: [ Abs: 1.05561 Tot: -0.31632 ] - SubspaceRotationAdjust: set factor to 0.0882 -ElecMinimize: Iter: 2 G: -1059.062483545239957 |grad|_K: 3.857e-07 alpha: 2.417e-01 linmin: -4.669e-04 t[s]: 1827.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 11 iterations at t[s]: 1827.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771512 of unit cell: Completed after 12 iterations at t[s]: 1828.50 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538936 magneticMoment: [ Abs: 1.05678 Tot: -0.31459 ] - SubspaceRotationAdjust: set factor to 0.0986 -ElecMinimize: Iter: 3 G: -1059.062506951888963 |grad|_K: 2.503e-07 alpha: 4.502e-01 linmin: 3.063e-04 t[s]: 1829.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771514 of unit cell: Completed after 9 iterations at t[s]: 1830.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771516 of unit cell: Completed after 9 iterations at t[s]: 1830.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538730 magneticMoment: [ Abs: 1.05947 Tot: -0.31354 ] - SubspaceRotationAdjust: set factor to 0.0935 -ElecMinimize: Iter: 4 G: -1059.062522195991278 |grad|_K: 2.688e-07 alpha: 7.021e-01 linmin: -7.955e-06 t[s]: 1831.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771716 of unit cell: Completed after 22 iterations at t[s]: 1832.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771589 of unit cell: Completed after 17 iterations at t[s]: 1832.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.543673 magneticMoment: [ Abs: 1.06079 Tot: -0.31338 ] - SubspaceRotationAdjust: set factor to 0.0697 -ElecMinimize: Iter: 5 G: -1059.062528666501976 |grad|_K: 2.388e-07 alpha: 2.530e-01 linmin: 5.055e-05 t[s]: 1833.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 13 iterations at t[s]: 1834.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771520 of unit cell: Completed after 8 iterations at t[s]: 1834.93 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539299 magneticMoment: [ Abs: 1.06022 Tot: -0.30934 ] - SubspaceRotationAdjust: set factor to 0.0679 -ElecMinimize: Iter: 6 G: -1059.062536242360920 |grad|_K: 1.591e-07 alpha: 3.755e-01 linmin: -1.352e-03 t[s]: 1835.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771507 of unit cell: Completed after 9 iterations at t[s]: 1836.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771502 of unit cell: Completed after 3 iterations at t[s]: 1837.06 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537858 magneticMoment: [ Abs: 1.06128 Tot: -0.30774 ] - SubspaceRotationAdjust: set factor to 0.0808 -ElecMinimize: Iter: 7 G: -1059.062540964587924 |grad|_K: 1.164e-07 alpha: 5.127e-01 linmin: -1.335e-03 t[s]: 1838.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 13 iterations at t[s]: 1838.59 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 3 iterations at t[s]: 1839.17 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540626 magneticMoment: [ Abs: 1.06288 Tot: -0.30785 ] - SubspaceRotationAdjust: set factor to 0.0713 -ElecMinimize: Iter: 8 G: -1059.062543205063093 |grad|_K: 1.331e-07 alpha: 4.576e-01 linmin: 8.632e-04 t[s]: 1840.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 11 iterations at t[s]: 1840.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771532 of unit cell: Completed after 4 iterations at t[s]: 1841.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539561 magneticMoment: [ Abs: 1.06384 Tot: -0.30643 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 9 G: -1059.062545247568323 |grad|_K: 9.621e-08 alpha: 3.415e-01 linmin: 1.928e-04 t[s]: 1842.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1842.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1843.47 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540019 magneticMoment: [ Abs: 1.06475 Tot: -0.30503 ] - SubspaceRotationAdjust: set factor to 0.0691 -ElecMinimize: Iter: 10 G: -1059.062546958834446 |grad|_K: 7.960e-08 alpha: 5.207e-01 linmin: -2.275e-03 t[s]: 1844.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 3 iterations at t[s]: 1844.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1845.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540821 magneticMoment: [ Abs: 1.06636 Tot: -0.30414 ] - SubspaceRotationAdjust: set factor to 0.0807 -ElecMinimize: Iter: 11 G: -1059.062548413943659 |grad|_K: 6.812e-08 alpha: 6.112e-01 linmin: -1.355e-03 t[s]: 1846.54 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 8 iterations at t[s]: 1847.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1847.65 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540118 magneticMoment: [ Abs: 1.06754 Tot: -0.30319 ] - SubspaceRotationAdjust: set factor to 0.0732 -ElecMinimize: Iter: 12 G: -1059.062549277165772 |grad|_K: 7.295e-08 alpha: 4.928e-01 linmin: 2.408e-03 t[s]: 1848.66 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 5 iterations at t[s]: 1849.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 2 iterations at t[s]: 1849.78 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540463 magneticMoment: [ Abs: 1.06863 Tot: -0.30212 ] - SubspaceRotationAdjust: set factor to 0.087 -ElecMinimize: Iter: 13 G: -1059.062549858225111 |grad|_K: 5.287e-08 alpha: 3.722e-01 linmin: -7.275e-04 t[s]: 1850.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1851.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1851.89 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540644 magneticMoment: [ Abs: 1.06950 Tot: -0.30110 ] - SubspaceRotationAdjust: set factor to 0.0894 -ElecMinimize: Iter: 14 G: -1059.062550341381211 |grad|_K: 3.846e-08 alpha: 4.700e-01 linmin: -3.079e-03 t[s]: 1852.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 2 iterations at t[s]: 1853.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1854.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540530 magneticMoment: [ Abs: 1.07060 Tot: -0.30030 ] - SubspaceRotationAdjust: set factor to 0.108 -ElecMinimize: Iter: 15 G: -1059.062550664756372 |grad|_K: 3.463e-08 alpha: 5.672e-01 linmin: -1.337e-03 t[s]: 1854.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 3 iterations at t[s]: 1855.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 1 iterations at t[s]: 1856.13 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540236 magneticMoment: [ Abs: 1.07162 Tot: -0.29963 ] - SubspaceRotationAdjust: set factor to 0.106 -ElecMinimize: Iter: 16 G: -1059.062550849466788 |grad|_K: 3.645e-08 alpha: 4.340e-01 linmin: 1.141e-03 t[s]: 1857.10 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1857.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1858.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540482 magneticMoment: [ Abs: 1.07263 Tot: -0.29886 ] - SubspaceRotationAdjust: set factor to 0.115 -ElecMinimize: Iter: 17 G: -1059.062550999316272 |grad|_K: 3.296e-08 alpha: 3.361e-01 linmin: 1.442e-03 t[s]: 1859.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 2 iterations at t[s]: 1859.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 0 iterations at t[s]: 1860.28 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539950 magneticMoment: [ Abs: 1.07330 Tot: -0.29781 ] - SubspaceRotationAdjust: set factor to 0.104 -ElecMinimize: Iter: 18 G: -1059.062551104174418 |grad|_K: 2.735e-08 alpha: 3.007e-01 linmin: -6.856e-04 t[s]: 1861.27 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 1 iterations at t[s]: 1861.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 0 iterations at t[s]: 1862.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540207 magneticMoment: [ Abs: 1.07446 Tot: -0.29696 ] - SubspaceRotationAdjust: set factor to 0.141 -ElecMinimize: Iter: 19 G: -1059.062551216006341 |grad|_K: 2.153e-08 alpha: 3.937e-01 linmin: -4.787e-03 t[s]: 1863.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 3 iterations at t[s]: 1863.86 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 0 iterations at t[s]: 1864.44 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540581 magneticMoment: [ Abs: 1.07520 Tot: -0.29669 ] - SubspaceRotationAdjust: set factor to 0.089 -ElecMinimize: Iter: 20 G: -1059.062551251893183 |grad|_K: 3.948e-08 alpha: 2.407e-01 linmin: 3.900e-03 t[s]: 1865.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 3 iterations at t[s]: 1866.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 1 iterations at t[s]: 1866.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.07621 Tot: -0.29602 ] - SubspaceRotationAdjust: set factor to 0.11 -ElecMinimize: Iter: 21 G: -1059.062551290732699 |grad|_K: 2.444e-08 alpha: 1.031e-01 linmin: 1.566e-03 t[s]: 1867.75 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.058e-07 - -Computing DFT-D3 correction: -# coordination-number C 5.812 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.969 5.955 5.940 2.985 5.920 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.022 16.663 16.700 16.623 13.885 11.020 16.660 16.687 16.623 13.885 12.272 16.660 16.687 16.623 13.885 11.021 16.806 16.686 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120391 -EvdW_8 = -0.213109 - -# Ionic positions in cartesian coordinates: -ion C 15.504942992091337 8.964463811395541 29.768805400309958 1 -ion C 6.499888154498026 0.174271020274540 23.723963133729637 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344099073322528 9.105225019303012 29.228186379222439 1 -ion C 0.300509813419387 0.173767512085032 23.454576151549375 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.553298576283327 3.555370431780835 29.227730836042120 1 -ion C 9.566198838496350 5.530957474406177 24.017384949209251 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147126172600714 3.554176336567128 28.961019980468983 1 -ion C 3.393992646906163 5.546109437238769 23.723920453796829 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.067245431099117 0.052311790591899 31.131186424791395 1 -ion Hf 12.568645304106557 7.267008427173609 26.590230126304128 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091020342976576 0.051915771919721 30.872227604129126 1 -ion Hf 6.358766702196761 7.265452858470161 26.325530147103024 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.271862910922056 5.361180848915451 31.050831898379602 1 -ion Hf 9.469083434009111 1.885843921193783 26.325151337375761 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421601314528411 5.232274078130517 31.672461085053946 1 -ion Hf 3.295946540707694 1.905499268439218 26.029397025530834 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.219715440004686 5.328683770837693 34.676375818775227 1 - -# Forces in Cartesian coordinates: -force C -0.000046886661542 -0.000000837589991 -0.000909413374022 1 -force C -0.000130693165026 0.000127341190726 0.000126405933288 1 -force C 0.000192843372492 0.000111241349616 -0.002430073428718 0 -force C 0.000158163716821 0.000091878263302 -0.003656989530916 0 -force C -0.000928966607735 -0.000713134297021 0.023411229796998 0 -force C 0.000012545402092 -0.000486962143446 0.000053026741734 1 -force C 0.000072840408546 0.000033277444893 0.000242279343374 1 -force C 0.000122618700981 0.000140702687929 -0.002452902078351 0 -force C 0.000142168667586 -0.000219635542200 -0.003376232804792 0 -force C -0.001165916729252 -0.000675279496093 0.023446997871483 0 -force C -0.000491147216625 0.000222379552207 0.000234470930230 1 -force C 0.000002243732279 0.000005204114622 0.000080387235671 1 -force C 0.000183782416386 0.000036033934642 -0.002452868430315 0 -force C -0.000120277802027 0.000233294782523 -0.003375154320027 0 -force C -0.000984642802651 -0.000568342234366 0.022945307403880 0 -force C -0.000284749871589 -0.000191845387957 -0.000292857248916 1 -force C 0.000046962951512 -0.000167619457905 0.000161522650221 1 -force C 0.000061408102243 0.000035122465245 -0.000785801249170 0 -force C 0.000411533705509 0.000238045281934 -0.003322699245204 0 -force C -0.001079831043949 -0.000451622167131 0.023405678484247 0 -force Hf -0.000374619068162 0.000223375046822 -0.000217337880126 1 -force Hf -0.000091856642656 -0.000116656397962 -0.000221188073315 1 -force Hf 0.000588834014293 0.000329521062042 -0.001861181987767 0 -force Hf -0.000311117995998 -0.000156910371975 0.011049012431070 0 -force Hf 0.001160599644814 0.000671877961934 -0.024168714624037 0 -force Hf 0.000364734407652 0.000326043727585 -0.000017114824632 1 -force Hf -0.000023091083857 0.000145399353798 -0.001256447303875 1 -force Hf 0.000398226579534 -0.001455259621276 -0.001200787369771 0 -force Hf -0.000343715561442 -0.000198416986952 0.011060320052403 0 -force Hf 0.001272299336709 0.000707129660209 -0.024254299804573 0 -force Hf 0.000809747984757 0.000330739640857 -0.000788325764789 1 -force Hf 0.000169061139921 -0.000060709040102 -0.001157124954256 1 -force Hf -0.001054939860794 0.001072131653367 -0.001209727526872 0 -force Hf -0.000386415654297 -0.000222387689429 0.012202275286536 0 -force Hf 0.001246619442397 0.000748856313393 -0.024253080969599 0 -force Hf -0.000075556676197 -0.000465571736860 -0.000251744438602 1 -force Hf 0.000075313030586 0.000105926647790 -0.001181444155236 1 -force Hf 0.001928904553897 0.001121601357244 -0.001004488031434 0 -force Hf -0.000291237418089 -0.000190028685989 0.011048610473556 0 -force Hf 0.001193972520690 0.000689575027248 -0.024274004404783 0 -force N -0.000549234025255 -0.000329153635225 0.000729886918041 1 - -# Energy components: - A_diel = -0.7286928900790074 - Eewald = 38795.9260681061714422 - EH = 39768.0231878057093127 - Eloc = -79633.0231477865454508 - Enl = -270.1594417408389290 - EvdW = -0.3334999611453632 - Exc = -796.7039564091730881 - Exc_core = 594.6257512163722367 - KE = 421.4674306582320469 - MuShift = -0.0074550707430036 -------------------------------------- - Etot = -1120.9137560720330384 - TS = 0.0014752725980177 -------------------------------------- - F = -1120.9152313446311382 - muN = -61.8526800538985171 -------------------------------------- - G = -1059.0625512907326993 - -IonicMinimize: Iter: 10 G: -1059.062551290732699 |grad|_K: 4.280e-04 alpha: 1.000e+00 linmin: 1.265e-02 t[s]: 1873.06 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.232 -0.236 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.223 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.005 -0.010 -0.129 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.174 -0.001 +0.001 -0.004 -0.014 -0.129 -# oxidation-state Hf +0.646 +0.252 +0.246 +0.242 +0.114 +0.649 +0.254 +0.249 +0.242 +0.114 -0.116 +0.254 +0.250 +0.242 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.082 +0.010 +0.001 +0.001 -0.001 +0.085 +0.009 +0.002 +0.001 -0.000 +0.070 +0.009 +0.002 +0.000 -0.000 +0.082 +0.004 +0.002 +0.001 -0.011 -# oxidation-state N -0.849 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 -Shifting auxilliary hamiltonian by -0.000004 to set nElectrons=325.540421 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 15 iterations at t[s]: 1875.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540421 magneticMoment: [ Abs: 1.08219 Tot: -0.29292 ] -ElecMinimize: Iter: 0 G: -1059.062554849721209 |grad|_K: 2.893e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771216 of unit cell: Completed after 19 iterations at t[s]: 1876.92 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771476 of unit cell: Completed after 19 iterations at t[s]: 1877.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.536586 magneticMoment: [ Abs: 1.08126 Tot: -0.29124 ] - SubspaceRotationAdjust: set factor to 0.0777 -ElecMinimize: Iter: 1 G: -1059.062560363171087 |grad|_K: 1.942e-07 alpha: 1.902e-01 linmin: 4.611e-04 t[s]: 1878.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 11 iterations at t[s]: 1879.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 6 iterations at t[s]: 1879.76 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540618 magneticMoment: [ Abs: 1.08204 Tot: -0.29203 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 2 G: -1059.062563450306243 |grad|_K: 9.644e-08 alpha: 2.392e-01 linmin: 1.979e-03 t[s]: 1880.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 3 iterations at t[s]: 1881.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771541 of unit cell: Completed after 8 iterations at t[s]: 1881.94 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540894 magneticMoment: [ Abs: 1.08337 Tot: -0.29254 ] - SubspaceRotationAdjust: set factor to 0.0467 -ElecMinimize: Iter: 3 G: -1059.062565407471084 |grad|_K: 6.919e-08 alpha: 6.682e-01 linmin: 9.479e-03 t[s]: 1883.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771535 of unit cell: Completed after 3 iterations at t[s]: 1883.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 3 iterations at t[s]: 1884.19 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540564 magneticMoment: [ Abs: 1.08412 Tot: -0.29236 ] - SubspaceRotationAdjust: set factor to 0.0553 -ElecMinimize: Iter: 4 G: -1059.062566785252102 |grad|_K: 5.072e-08 alpha: 9.036e-01 linmin: -2.185e-03 t[s]: 1885.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1885.82 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 0 iterations at t[s]: 1886.42 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540310 magneticMoment: [ Abs: 1.08455 Tot: -0.29200 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 5 G: -1059.062567526380690 |grad|_K: 4.216e-08 alpha: 8.031e-01 linmin: 1.622e-03 t[s]: 1887.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771548 of unit cell: Completed after 5 iterations at t[s]: 1888.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 0 iterations at t[s]: 1888.67 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541385 magneticMoment: [ Abs: 1.08541 Tot: -0.29219 ] - SubspaceRotationAdjust: set factor to 0.0535 -ElecMinimize: Iter: 6 G: -1059.062567925328040 |grad|_K: 4.327e-08 alpha: 6.743e-01 linmin: 8.328e-04 t[s]: 1889.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771522 of unit cell: Completed after 8 iterations at t[s]: 1890.31 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1890.90 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540345 magneticMoment: [ Abs: 1.08581 Tot: -0.29167 ] - SubspaceRotationAdjust: set factor to 0.0446 -ElecMinimize: Iter: 7 G: -1059.062568214761541 |grad|_K: 3.999e-08 alpha: 4.731e-01 linmin: 3.319e-04 t[s]: 1892.00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 3 iterations at t[s]: 1892.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1893.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540394 magneticMoment: [ Abs: 1.08674 Tot: -0.29141 ] - SubspaceRotationAdjust: set factor to 0.0577 -ElecMinimize: Iter: 8 G: -1059.062568596498522 |grad|_K: 3.332e-08 alpha: 6.588e-01 linmin: -3.719e-03 t[s]: 1894.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 8 iterations at t[s]: 1894.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771537 of unit cell: Completed after 0 iterations at t[s]: 1895.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540863 magneticMoment: [ Abs: 1.08746 Tot: -0.29142 ] - SubspaceRotationAdjust: set factor to 0.045 -ElecMinimize: Iter: 9 G: -1059.062568791920285 |grad|_K: 5.783e-08 alpha: 4.785e-01 linmin: 6.717e-04 t[s]: 1896.48 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771523 of unit cell: Completed after 8 iterations at t[s]: 1897.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771531 of unit cell: Completed after 4 iterations at t[s]: 1897.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540439 magneticMoment: [ Abs: 1.08828 Tot: -0.29111 ] - SubspaceRotationAdjust: set factor to 0.0603 -ElecMinimize: Iter: 10 G: -1059.062568995387210 |grad|_K: 3.587e-08 alpha: 2.003e-01 linmin: 8.261e-04 t[s]: 1898.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 0 iterations at t[s]: 1899.27 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.008552e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771517 of unit cell: Completed after 5 iterations at t[s]: 1899.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771521 of unit cell: Completed after 2 iterations at t[s]: 1900.48 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539797 magneticMoment: [ Abs: 1.08896 Tot: -0.29070 ] - SubspaceRotationAdjust: set factor to 0.0575 -ElecMinimize: Iter: 11 G: -1059.062569174499231 |grad|_K: 3.604e-08 alpha: 4.245e-01 linmin: 1.624e-03 t[s]: 1901.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 3 iterations at t[s]: 1902.12 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771527 of unit cell: Completed after 0 iterations at t[s]: 1902.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540161 magneticMoment: [ Abs: 1.08991 Tot: -0.29053 ] - SubspaceRotationAdjust: set factor to 0.0707 -ElecMinimize: Iter: 12 G: -1059.062569351037837 |grad|_K: 2.974e-08 alpha: 4.161e-01 linmin: -3.138e-04 t[s]: 1903.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 3 iterations at t[s]: 1904.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771533 of unit cell: Completed after 1 iterations at t[s]: 1905.05 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540561 magneticMoment: [ Abs: 1.09049 Tot: -0.29049 ] - SubspaceRotationAdjust: set factor to 0.0627 -ElecMinimize: Iter: 13 G: -1059.062569430836675 |grad|_K: 3.198e-08 alpha: 2.856e-01 linmin: 1.459e-03 t[s]: 1906.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 3 iterations at t[s]: 1906.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771529 of unit cell: Completed after 0 iterations at t[s]: 1907.31 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.09098 Tot: -0.29025 ] - SubspaceRotationAdjust: set factor to 0.0812 -ElecMinimize: Iter: 14 G: -1059.062569499810252 |grad|_K: 2.367e-08 alpha: 2.208e-01 linmin: -1.502e-03 t[s]: 1908.40 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.171e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.923 5.970 5.955 5.940 2.985 5.919 5.970 5.955 5.940 2.985 -# coordination-number Hf 11.020 16.664 16.702 16.623 13.885 11.017 16.660 16.689 16.623 13.885 12.269 16.660 16.689 16.623 13.885 11.019 16.806 16.688 16.623 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120394 -EvdW_8 = -0.213122 - -# Ionic positions in cartesian coordinates: -ion C 15.504887359818241 8.964515817442175 29.764829740732637 1 -ion C 6.499442078638030 0.174664967315910 23.724277744838687 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.344132690041555 9.103340288787194 29.228637204929264 1 -ion C 0.300764768808802 0.173888985456805 23.455251322981180 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.551448389913540 3.556239087814345 29.228719191990489 1 -ion C 9.566204067479323 5.530972446738805 24.017345316830369 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146788368811777 3.553904821085837 28.960447521389074 1 -ion C 3.394117578548286 5.545553640114092 23.724339551010420 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066551226874913 0.052798167227857 31.130070823346564 1 -ion Hf 12.568212471726895 7.266573303839201 26.589678555435455 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091716100452348 0.052641269502521 30.871711079974666 1 -ion Hf 6.358842831455004 7.265791958934067 26.322039329255809 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274173369401717 5.362116512965859 31.053170510812414 1 -ion Hf 9.469580108215251 1.885833889924274 26.321958528251137 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421424567436301 5.231351052284760 31.671237916449623 1 -ion Hf 3.296111786818011 1.905780925012821 26.026030789130630 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.218386713969895 5.327884423007899 34.680562272189924 1 - -# Forces in Cartesian coordinates: -force C 0.000010435549544 0.000011044950526 -0.000479965142244 1 -force C -0.000089359376389 0.000059202478623 -0.000026443382362 1 -force C 0.000203175902477 0.000115402104717 -0.002376829043276 0 -force C 0.000153515471932 0.000089370488228 -0.003588172677491 0 -force C -0.000953277460749 -0.000717251037035 0.023538711921024 0 -force C -0.000045694173227 -0.000148253087021 -0.000062576542317 1 -force C 0.000076585802140 0.000043379573133 -0.000048506047044 1 -force C 0.000111798096629 0.000153308541400 -0.002425678065240 0 -force C 0.000141327866124 -0.000227399341818 -0.003296677775184 0 -force C -0.001164028407740 -0.000671160234847 0.023585750220261 0 -force C -0.000156006835922 0.000015788692172 -0.000006168361929 1 -force C 0.000010338843825 0.000004725965309 -0.000087193064590 1 -force C 0.000190594132752 0.000020934210367 -0.002423777170678 0 -force C -0.000127529312149 0.000236194250893 -0.003297430340372 0 -force C -0.000994150512551 -0.000574632596709 0.023135910231849 0 -force C -0.000001467556120 0.000000364077682 -0.000127551373239 1 -force C 0.000003510988790 -0.000104977171392 -0.000026253697226 1 -force C 0.000051192741487 0.000031158274886 -0.000783833136744 0 -force C 0.000412994612858 0.000238503824923 -0.003231724120574 0 -force C -0.001098313772515 -0.000468918284741 0.023536859306461 0 -force Hf -0.000128965175852 0.000105348293814 -0.000261788300160 1 -force Hf -0.000041364113804 -0.000027800124768 -0.000333770126104 1 -force Hf 0.000539439776157 0.000313771999667 -0.002232665115570 0 -force Hf -0.000325737737305 -0.000159759268223 0.011293184144207 0 -force Hf 0.001141475927427 0.000659964000390 -0.023767991349463 0 -force Hf 0.000145016279015 0.000133176097037 -0.000236622472042 1 -force Hf 0.000000836845264 0.000004508787485 -0.000489132616665 1 -force Hf 0.000466278643275 -0.001467740408712 -0.001562869617740 0 -force Hf -0.000352007637725 -0.000203246277024 0.011317149527640 0 -force Hf 0.001254329925426 0.000699983154726 -0.023862851113907 0 -force Hf 0.000113759172347 0.000037274488291 -0.000927421938077 1 -force Hf 0.000005917213920 -0.000003153647983 -0.000499631138811 1 -force Hf -0.001041198143596 0.001132363960700 -0.001578857872760 0 -force Hf -0.000401829885690 -0.000231384575968 0.012441603960361 0 -force Hf 0.001232201910878 0.000737597716059 -0.023860118382630 0 -force Hf 0.000005387930741 -0.000174751823462 -0.000286894951628 1 -force Hf 0.000059157490688 0.000040435107080 -0.000689910703621 1 -force Hf 0.001958108634891 0.001127099024835 -0.001389412825962 0 -force Hf -0.000300732314208 -0.000201386280762 0.011293741266144 0 -force Hf 0.001173107050737 0.000678245677748 -0.023864606697750 0 -force N -0.000401930213527 -0.000255031657194 0.000146025776614 1 - -# Energy components: - A_diel = -0.7273669922087918 - Eewald = 38796.5298414231001516 - EH = 39768.5403526348891319 - Eloc = -79634.1450405560608488 - Enl = -270.1596273416523672 - EvdW = -0.3335161594042274 - Exc = -796.7037877430670960 - Exc_core = 594.6257629160249962 - KE = 421.4670822609709830 - MuShift = -0.0074532100896885 -------------------------------------- - Etot = -1120.9137527674886314 - TS = 0.0014711591013757 -------------------------------------- - F = -1120.9152239265899880 - muN = -61.8526544267798428 -------------------------------------- - G = -1059.0625694998102517 - -IonicMinimize: Iter: 11 G: -1059.062569499810252 |grad|_K: 2.365e-04 alpha: 1.000e+00 linmin: -1.299e-02 t[s]: 1912.67 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.234 -0.210 -0.223 -0.233 -0.235 -0.234 -0.211 -0.223 -0.233 -0.228 -0.234 -0.211 -0.224 -0.234 -0.235 -0.233 -0.211 -0.223 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.176 -0.001 +0.001 -0.004 -0.014 -0.130 -# oxidation-state Hf +0.646 +0.253 +0.246 +0.242 +0.113 +0.649 +0.254 +0.250 +0.242 +0.114 -0.115 +0.254 +0.250 +0.243 +0.114 +0.647 +0.244 +0.250 +0.242 +0.115 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.002 +0.088 +0.009 +0.002 +0.001 -0.000 +0.072 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 -Shifting auxilliary hamiltonian by -0.000012 to set nElectrons=325.540286 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771566 of unit cell: Completed after 16 iterations at t[s]: 1914.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540286 magneticMoment: [ Abs: 1.10083 Tot: -0.29270 ] -ElecMinimize: Iter: 0 G: -1059.062546483299002 |grad|_K: 6.159e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.772186 of unit cell: Completed after 27 iterations at t[s]: 1916.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771669 of unit cell: Completed after 27 iterations at t[s]: 1917.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.547733 magneticMoment: [ Abs: 1.10044 Tot: -0.29355 ] - SubspaceRotationAdjust: set factor to 0.0548 -ElecMinimize: Iter: 1 G: -1059.062567664502467 |grad|_K: 2.572e-07 alpha: 1.601e-01 linmin: 2.462e-04 t[s]: 1918.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771618 of unit cell: Completed after 8 iterations at t[s]: 1918.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 13 iterations at t[s]: 1919.53 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541833 magneticMoment: [ Abs: 1.09769 Tot: -0.29033 ] - SubspaceRotationAdjust: set factor to 0.0358 -ElecMinimize: Iter: 2 G: -1059.062574554051480 |grad|_K: 1.055e-07 alpha: 3.020e-01 linmin: -3.295e-04 t[s]: 1920.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771565 of unit cell: Completed after 5 iterations at t[s]: 1921.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 5 iterations at t[s]: 1921.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540948 magneticMoment: [ Abs: 1.09762 Tot: -0.29006 ] - SubspaceRotationAdjust: set factor to 0.0435 -ElecMinimize: Iter: 3 G: -1059.062576899433225 |grad|_K: 6.092e-08 alpha: 5.991e-01 linmin: -1.460e-03 t[s]: 1922.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771561 of unit cell: Completed after 3 iterations at t[s]: 1923.46 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771563 of unit cell: Completed after 3 iterations at t[s]: 1924.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541156 magneticMoment: [ Abs: 1.09795 Tot: -0.29022 ] - SubspaceRotationAdjust: set factor to 0.0478 -ElecMinimize: Iter: 4 G: -1059.062578010476955 |grad|_K: 4.769e-08 alpha: 8.470e-01 linmin: -4.129e-03 t[s]: 1925.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 4 iterations at t[s]: 1925.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1926.38 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540317 magneticMoment: [ Abs: 1.09782 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0572 -ElecMinimize: Iter: 5 G: -1059.062578756237144 |grad|_K: 3.863e-08 alpha: 9.027e-01 linmin: -2.473e-03 t[s]: 1927.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1928.01 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 0 iterations at t[s]: 1928.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540279 magneticMoment: [ Abs: 1.09799 Tot: -0.28959 ] - SubspaceRotationAdjust: set factor to 0.0687 -ElecMinimize: Iter: 6 G: -1059.062579225403852 |grad|_K: 3.661e-08 alpha: 8.696e-01 linmin: -3.530e-04 t[s]: 1929.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771556 of unit cell: Completed after 3 iterations at t[s]: 1930.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771555 of unit cell: Completed after 0 iterations at t[s]: 1930.87 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540360 magneticMoment: [ Abs: 1.09857 Tot: -0.28972 ] - SubspaceRotationAdjust: set factor to 0.0802 -ElecMinimize: Iter: 7 G: -1059.062579607634689 |grad|_K: 3.769e-08 alpha: 8.121e-01 linmin: -3.104e-04 t[s]: 1931.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771540 of unit cell: Completed after 7 iterations at t[s]: 1932.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771543 of unit cell: Completed after 0 iterations at t[s]: 1933.10 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539463 magneticMoment: [ Abs: 1.09902 Tot: -0.28951 ] - SubspaceRotationAdjust: set factor to 0.069 -ElecMinimize: Iter: 8 G: -1059.062579948262510 |grad|_K: 5.347e-08 alpha: 6.664e-01 linmin: 2.187e-03 t[s]: 1934.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771570 of unit cell: Completed after 9 iterations at t[s]: 1934.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771554 of unit cell: Completed after 5 iterations at t[s]: 1935.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540178 magneticMoment: [ Abs: 1.09971 Tot: -0.28975 ] - SubspaceRotationAdjust: set factor to 0.048 -ElecMinimize: Iter: 9 G: -1059.062580182470128 |grad|_K: 4.555e-08 alpha: 2.735e-01 linmin: 1.509e-03 t[s]: 1936.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 3 iterations at t[s]: 1936.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1937.56 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539895 magneticMoment: [ Abs: 1.10043 Tot: -0.28974 ] - SubspaceRotationAdjust: set factor to 0.0696 -ElecMinimize: Iter: 10 G: -1059.062580464339135 |grad|_K: 3.262e-08 alpha: 3.968e-01 linmin: -4.388e-03 t[s]: 1938.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771538 of unit cell: Completed after 7 iterations at t[s]: 1939.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771542 of unit cell: Completed after 0 iterations at t[s]: 1939.82 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539419 magneticMoment: [ Abs: 1.10064 Tot: -0.28961 ] - SubspaceRotationAdjust: set factor to 0.0518 -ElecMinimize: Iter: 11 G: -1059.062580567570876 |grad|_K: 5.258e-08 alpha: 2.681e-01 linmin: 1.743e-03 t[s]: 1940.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771545 of unit cell: Completed after 3 iterations at t[s]: 1941.43 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771544 of unit cell: Completed after 0 iterations at t[s]: 1942.01 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539603 magneticMoment: [ Abs: 1.10123 Tot: -0.28966 ] - SubspaceRotationAdjust: set factor to 0.0907 -ElecMinimize: Iter: 12 G: -1059.062580712678482 |grad|_K: 3.095e-08 alpha: 1.749e-01 linmin: -1.401e-04 t[s]: 1943.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 0 iterations at t[s]: 1943.61 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.245678e-01. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771558 of unit cell: Completed after 8 iterations at t[s]: 1944.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771552 of unit cell: Completed after 3 iterations at t[s]: 1944.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540128 magneticMoment: [ Abs: 1.10168 Tot: -0.28981 ] - SubspaceRotationAdjust: set factor to 0.0778 -ElecMinimize: Iter: 13 G: -1059.062580813000068 |grad|_K: 3.515e-08 alpha: 2.884e-01 linmin: 2.819e-03 t[s]: 1945.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1946.41 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1947.03 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540051 magneticMoment: [ Abs: 1.10255 Tot: -0.28988 ] - SubspaceRotationAdjust: set factor to 0.0776 -ElecMinimize: Iter: 14 G: -1059.062580947965444 |grad|_K: 3.344e-08 alpha: 3.652e-01 linmin: -6.867e-04 t[s]: 1948.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771536 of unit cell: Completed after 8 iterations at t[s]: 1948.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 5 iterations at t[s]: 1949.29 -ElecMinimize: Step increased G by 1.427748e-08, reducing alpha to 9.173712e-03. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1950.77 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540027 magneticMoment: [ Abs: 1.10257 Tot: -0.28987 ] - SubspaceRotationAdjust: set factor to 0.0531 -ElecMinimize: Iter: 15 G: -1059.062580961762478 |grad|_K: 3.661e-08 alpha: 9.174e-03 linmin: 7.657e-03 t[s]: 1951.90 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1952.43 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.752114e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.03 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 8.256341e-02. - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771550 of unit cell: Completed after 0 iterations at t[s]: 1953.62 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771551 of unit cell: Completed after 0 iterations at t[s]: 1954.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10319 Tot: -0.28997 ] - SubspaceRotationAdjust: set factor to 0.0441 -ElecMinimize: Iter: 16 G: -1059.062581008908182 |grad|_K: 3.141e-08 alpha: 1.690e-01 linmin: 9.188e-05 t[s]: 1955.21 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.125e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.813 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.922 5.971 5.955 5.940 2.985 5.918 5.971 5.956 5.940 2.985 -# coordination-number Hf 11.018 16.667 16.705 16.624 13.885 11.015 16.663 16.692 16.624 13.885 12.270 16.663 16.692 16.623 13.885 11.017 16.810 16.692 16.624 13.885 -# coordination-number N 1.120 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120407 -EvdW_8 = -0.213174 - -# Ionic positions in cartesian coordinates: -ion C 15.504948804864352 8.964633155673111 29.759544139534590 1 -ion C 6.498901593751347 0.174983820573421 23.723340272274285 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343851834253940 9.102584799525292 29.226527641735863 1 -ion C 0.301088009855134 0.174065446043211 23.454314792959146 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550518036154340 3.556173313518021 29.227103196667194 1 -ion C 9.566207230992301 5.530967913662857 24.016250747755908 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.146615843394926 3.553814731170097 28.957574189828456 1 -ion C 3.394112829485856 5.544940689928242 23.723425518669799 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065593543723062 0.053533533255875 31.126604954473425 1 -ion Hf 12.568123960781802 7.266481470089261 26.586826597203213 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092763182990989 0.053456932915129 30.868831841010593 1 -ion Hf 6.358532604541680 7.266008276436929 26.318081852538633 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.275002579225740 5.362411741907326 31.048783290081101 1 -ion Hf 9.469681193334079 1.885449156256283 26.317997019518099 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421310060671829 5.230132537153257 31.667634419305987 1 -ion Hf 3.296349432409755 1.905992649006220 26.020641254670984 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.213714988562330 5.324996287368837 34.677172110050229 1 - -# Forces in Cartesian coordinates: -force C 0.000028654109602 0.000008701691399 -0.000270386072224 1 -force C -0.000021222824091 -0.000007704569617 -0.000156729214946 1 -force C 0.000217074061124 0.000123220956673 -0.002404680691066 0 -force C 0.000159516233734 0.000092969299745 -0.003740477710938 0 -force C -0.000895762121181 -0.000713920269797 0.023061777171127 0 -force C -0.000045928115981 0.000057550077137 -0.000256695743008 1 -force C 0.000039361458536 0.000024552162651 -0.000203369660079 1 -force C 0.000099659988067 0.000161690319015 -0.002460260654198 0 -force C 0.000150482205000 -0.000220909215128 -0.003461288031242 0 -force C -0.001175441930003 -0.000678529289830 0.023105089493484 0 -force C 0.000048636132894 -0.000060776473291 -0.000292898746620 1 -force C 0.000016884457746 0.000006936738401 -0.000220100866130 1 -force C 0.000191510669144 0.000006368878279 -0.002459917382473 0 -force C -0.000117366534012 0.000241239883036 -0.003462310188858 0 -force C -0.000974412132548 -0.000563813822688 0.022598442976171 0 -force C 0.000081764874769 0.000058180256098 -0.000230442772536 1 -force C -0.000020024896378 -0.000015715403566 -0.000166706860700 1 -force C 0.000050964692687 0.000031092136573 -0.000848758227701 0 -force C 0.000417710365063 0.000241489638142 -0.003398931255120 0 -force C -0.001066690757873 -0.000420630590179 0.023061080652498 0 -force Hf 0.000083375474106 -0.000026222825163 -0.000066112568966 1 -force Hf -0.000012030176167 0.000013096955557 0.000357368970168 1 -force Hf 0.000527244170064 0.000308069574683 -0.002540534656771 0 -force Hf -0.000324060691236 -0.000156683694741 0.011115447433027 0 -force Hf 0.001158461144263 0.000669431557837 -0.024136314760607 0 -force Hf -0.000065010459250 -0.000050971526753 -0.000308595865124 1 -force Hf -0.000035886482741 -0.000031525883221 0.000556770282424 1 -force Hf 0.000483831933964 -0.001504004941731 -0.001850269420627 0 -force Hf -0.000341294831464 -0.000197373206932 0.011136957319528 0 -force Hf 0.001267919883239 0.000710218602158 -0.024226776153204 0 -force Hf -0.000284105624220 -0.000131250335015 -0.000142060688265 1 -force Hf -0.000069507713214 -0.000024931384425 0.000531114389868 1 -force Hf -0.001064523034331 0.001166065024192 -0.001866724011490 0 -force Hf -0.000393498764155 -0.000226422040446 0.012234710725881 0 -force Hf 0.001247988252053 0.000744588485309 -0.024224176711167 0 -force Hf 0.000063821436268 0.000099015201753 -0.000070417476759 1 -force Hf -0.000035784358195 -0.000040440756973 0.000473871283741 1 -force Hf 0.002003358722466 0.001152007404900 -0.001691785089169 0 -force Hf -0.000297273558791 -0.000201481025253 0.011115470290548 0 -force Hf 0.001194218712492 0.000690646374773 -0.024242777135571 0 -force N -0.000448957705644 -0.000289441509661 -0.000071362697348 1 - -# Energy components: - A_diel = -0.7278852361940140 - Eewald = 38799.9547770912613487 - EH = 39771.9116527662408771 - Eloc = -79640.9448731117008720 - Enl = -270.1609106229860231 - EvdW = -0.3335812705641850 - Exc = -796.7066589994444712 - Exc_core = 594.6257932052495789 - KE = 421.4754009793348359 - MuShift = -0.0074509218982978 -------------------------------------- - Etot = -1120.9137361206994683 - TS = 0.0014677993096100 -------------------------------------- - F = -1120.9152039200091622 - muN = -61.8526229111009940 -------------------------------------- - G = -1059.0625810089081824 - -IonicMinimize: Iter: 12 G: -1059.062581008908182 |grad|_K: 1.952e-04 alpha: 1.000e+00 linmin: -4.294e-04 t[s]: 1959.32 - -#--- Lowdin population analysis --- -# oxidation-state C -0.252 -0.235 -0.235 -0.210 -0.219 -0.233 -0.235 -0.235 -0.211 -0.219 -0.233 -0.229 -0.235 -0.211 -0.221 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.005 -0.013 -0.140 -0.001 +0.002 -0.005 -0.013 -0.177 -0.001 +0.001 -0.004 -0.013 -0.130 -# oxidation-state Hf +0.645 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.115 -0.117 +0.253 +0.249 +0.243 +0.115 +0.646 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.085 +0.010 +0.001 +0.001 -0.001 +0.088 +0.009 +0.002 +0.001 -0.000 +0.073 +0.009 +0.002 +0.000 -0.000 +0.085 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 -Shifting auxilliary hamiltonian by 0.000126 to set nElectrons=325.540121 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771557 of unit cell: Completed after 21 iterations at t[s]: 1961.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540121 magneticMoment: [ Abs: 1.10145 Tot: -0.28597 ] -ElecMinimize: Iter: 0 G: -1059.062559743235624 |grad|_K: 4.880e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771160 of unit cell: Completed after 26 iterations at t[s]: 1963.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771463 of unit cell: Completed after 25 iterations at t[s]: 1963.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.533605 magneticMoment: [ Abs: 1.10164 Tot: -0.28500 ] - SubspaceRotationAdjust: set factor to 0.0318 -ElecMinimize: Iter: 1 G: -1059.062579999043464 |grad|_K: 1.679e-07 alpha: 2.417e-01 linmin: -5.585e-04 t[s]: 1964.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771496 of unit cell: Completed after 8 iterations at t[s]: 1965.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771528 of unit cell: Completed after 12 iterations at t[s]: 1965.79 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537403 magneticMoment: [ Abs: 1.10373 Tot: -0.28716 ] - SubspaceRotationAdjust: set factor to 0.0319 -ElecMinimize: Iter: 2 G: -1059.062584654739567 |grad|_K: 7.210e-08 alpha: 4.685e-01 linmin: -5.022e-03 t[s]: 1966.76 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771539 of unit cell: Completed after 4 iterations at t[s]: 1967.30 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771546 of unit cell: Completed after 3 iterations at t[s]: 1967.88 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538492 magneticMoment: [ Abs: 1.10444 Tot: -0.28770 ] - SubspaceRotationAdjust: set factor to 0.0367 -ElecMinimize: Iter: 3 G: -1059.062586114961505 |grad|_K: 5.489e-08 alpha: 7.802e-01 linmin: -3.429e-03 t[s]: 1968.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 4 iterations at t[s]: 1969.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771547 of unit cell: Completed after 0 iterations at t[s]: 1970.00 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.538539 magneticMoment: [ Abs: 1.10505 Tot: -0.28787 ] - SubspaceRotationAdjust: set factor to 0.042 -ElecMinimize: Iter: 4 G: -1059.062587081130005 |grad|_K: 4.242e-08 alpha: 8.916e-01 linmin: -3.010e-03 t[s]: 1970.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 3 iterations at t[s]: 1971.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771560 of unit cell: Completed after 0 iterations at t[s]: 1972.09 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.539388 magneticMoment: [ Abs: 1.10593 Tot: -0.28834 ] - SubspaceRotationAdjust: set factor to 0.0488 -ElecMinimize: Iter: 5 G: -1059.062587685094968 |grad|_K: 3.579e-08 alpha: 9.228e-01 linmin: -1.827e-03 t[s]: 1973.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 3 iterations at t[s]: 1973.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1974.18 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540309 magneticMoment: [ Abs: 1.10668 Tot: -0.28863 ] - SubspaceRotationAdjust: set factor to 0.0579 -ElecMinimize: Iter: 6 G: -1059.062588100626954 |grad|_K: 3.450e-08 alpha: 9.013e-01 linmin: 9.612e-04 t[s]: 1975.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 2 iterations at t[s]: 1975.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771572 of unit cell: Completed after 0 iterations at t[s]: 1976.25 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540478 magneticMoment: [ Abs: 1.10716 Tot: -0.28851 ] - SubspaceRotationAdjust: set factor to 0.063 -ElecMinimize: Iter: 7 G: -1059.062588397494665 |grad|_K: 3.532e-08 alpha: 7.298e-01 linmin: 6.213e-04 t[s]: 1977.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 1977.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 0 iterations at t[s]: 1978.35 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541206 magneticMoment: [ Abs: 1.10809 Tot: -0.28864 ] - SubspaceRotationAdjust: set factor to 0.0694 -ElecMinimize: Iter: 8 G: -1059.062588695498107 |grad|_K: 3.085e-08 alpha: 7.026e-01 linmin: -1.264e-03 t[s]: 1979.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 4 iterations at t[s]: 1979.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1980.46 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541129 magneticMoment: [ Abs: 1.10872 Tot: -0.28844 ] - SubspaceRotationAdjust: set factor to 0.0736 -ElecMinimize: Iter: 9 G: -1059.062588927907200 |grad|_K: 3.137e-08 alpha: 6.696e-01 linmin: -9.778e-04 t[s]: 1981.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 3 iterations at t[s]: 1981.97 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 0 iterations at t[s]: 1982.55 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541773 magneticMoment: [ Abs: 1.10943 Tot: -0.28838 ] - SubspaceRotationAdjust: set factor to 0.0734 -ElecMinimize: Iter: 10 G: -1059.062589136362703 |grad|_K: 3.078e-08 alpha: 5.799e-01 linmin: 8.554e-04 t[s]: 1983.52 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 3 iterations at t[s]: 1984.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1984.64 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541212 magneticMoment: [ Abs: 1.10974 Tot: -0.28786 ] - SubspaceRotationAdjust: set factor to 0.0678 -ElecMinimize: Iter: 11 G: -1059.062589280680641 |grad|_K: 2.711e-08 alpha: 4.705e-01 linmin: -3.423e-04 t[s]: 1985.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 0 iterations at t[s]: 1986.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771578 of unit cell: Completed after 1 iterations at t[s]: 1986.68 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541187 magneticMoment: [ Abs: 1.11046 Tot: -0.28756 ] - SubspaceRotationAdjust: set factor to 0.0769 -ElecMinimize: Iter: 12 G: -1059.062589432410050 |grad|_K: 2.393e-08 alpha: 6.527e-01 linmin: 1.117e-03 t[s]: 1987.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 2 iterations at t[s]: 1988.20 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771582 of unit cell: Completed after 0 iterations at t[s]: 1988.81 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541360 magneticMoment: [ Abs: 1.11089 Tot: -0.28749 ] - SubspaceRotationAdjust: set factor to 0.0722 -ElecMinimize: Iter: 13 G: -1059.062589491818926 |grad|_K: 2.904e-08 alpha: 3.613e-01 linmin: 2.409e-03 t[s]: 1989.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 3 iterations at t[s]: 1990.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771577 of unit cell: Completed after 0 iterations at t[s]: 1990.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11108 Tot: -0.28719 ] - SubspaceRotationAdjust: set factor to 0.0549 -ElecMinimize: Iter: 14 G: -1059.062589538222255 |grad|_K: 2.420e-08 alpha: 1.993e-01 linmin: 2.455e-03 t[s]: 1991.88 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.750e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.817 5.972 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.923 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.021 16.671 16.706 16.624 13.885 11.019 16.668 16.693 16.624 13.885 12.271 16.668 16.693 16.623 13.885 11.020 16.813 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120415 -EvdW_8 = -0.213203 - -# Ionic positions in cartesian coordinates: -ion C 15.505067569325655 8.964758175029795 29.754071946010853 1 -ion C 6.498717597647254 0.174972310695414 23.721772829597231 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343647377477135 9.102249346083575 29.223435555093403 1 -ion C 0.301108062594999 0.174073720150708 23.452781600973136 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550030244048353 3.556048864766782 29.224175718785798 1 -ion C 9.566187743725351 5.530948264850138 24.014753530976595 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147021396759436 3.554085517388838 28.953924754254860 1 -ion C 3.394010660599602 5.544790485728358 23.721861674817493 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.065854145333582 0.053559646591142 31.123278581699569 1 -ion Hf 12.568044180755134 7.266469718550496 26.586886990017152 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.092652703272647 0.053264416857069 30.865265788689086 1 -ion Hf 6.358138336541206 7.266074471569029 26.318190329343476 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.274400621499696 5.362130919353465 31.046706779344525 1 -ion Hf 9.469546312120926 1.885048008161643 26.318117919266857 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421429163386462 5.230448645546650 31.664291616560547 1 -ion Hf 3.296125618593264 1.905859731538740 26.020049789757710 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.208620724469554 5.321809431531694 34.675295356848899 1 - -# Forces in Cartesian coordinates: -force C 0.000005444209759 -0.000008002639117 0.000108586599264 1 -force C -0.000004357916348 -0.000021205386542 0.000003254781584 1 -force C 0.000222977164740 0.000126532478529 -0.002484733570437 0 -force C 0.000158719992635 0.000092510702373 -0.003716769486718 0 -force C -0.000919604547870 -0.000710720412693 0.023281276252253 0 -force C -0.000028998098664 0.000108487060046 -0.000051616143544 1 -force C 0.000024616028300 0.000016880643866 -0.000060788374986 1 -force C 0.000096521709903 0.000164020977116 -0.002537384988282 0 -force C 0.000148148197530 -0.000225926211103 -0.003427212567506 0 -force C -0.001169450202087 -0.000676722418925 0.023321873114333 0 -force C 0.000111160862276 -0.000057686912208 -0.000104757934249 1 -force C 0.000009214980090 0.000003331753806 -0.000042939708790 1 -force C 0.000191609642661 0.000002482667204 -0.002536986748660 0 -force C -0.000122839731360 0.000241918583096 -0.003428341859475 0 -force C -0.000985637959379 -0.000570598563193 0.022815257388858 0 -force C 0.000029848147541 0.000021856823173 -0.000002917700967 1 -force C -0.000023687743772 0.000005959405709 -0.000006833457926 1 -force C 0.000053997248118 0.000032609345271 -0.000938046841306 0 -force C 0.000420247063904 0.000243095629089 -0.003364835986963 0 -force C -0.001074238994081 -0.000443833844540 0.023279346816552 0 -force Hf 0.000107221374629 -0.000072161032471 0.000020962414816 1 -force Hf -0.000005713347760 0.000010188906650 0.000054182322920 1 -force Hf 0.000525940091090 0.000306745005265 -0.002648376665407 0 -force Hf -0.000332190337357 -0.000158977352320 0.011110269473379 0 -force Hf 0.001153757143936 0.000666697051220 -0.023949240807266 0 -force Hf -0.000107486419811 -0.000074185212062 -0.000330843588640 1 -force Hf -0.000000080472380 -0.000040884626600 0.000185021693123 1 -force Hf 0.000474837422662 -0.001517385844238 -0.001945022222623 0 -force Hf -0.000337193437620 -0.000195036452565 0.011129942174741 0 -force Hf 0.001255911321655 0.000706569364833 -0.024034317601963 0 -force Hf -0.000274326278298 -0.000129815099389 0.000217660470944 1 -force Hf -0.000058714273661 0.000014838736149 0.000162032751332 1 -force Hf -0.001079955047565 0.001165517795632 -0.001958835315695 0 -force Hf -0.000389815039078 -0.000224242412962 0.012216592789405 0 -force Hf 0.001238858102016 0.000735762957071 -0.024031580283029 0 -force Hf 0.000053532774155 0.000143753374517 0.000041867762140 1 -force Hf -0.000007854715361 -0.000018331582221 0.000212882103560 1 -force Hf 0.002010103040930 0.001155634847318 -0.001786899653724 0 -force Hf -0.000303052393028 -0.000207142074232 0.011109565210057 0 -force Hf 0.001187225057085 0.000686532100758 -0.024053340005487 0 -force N -0.000223987688833 -0.000150861137109 -0.000142492382345 1 - -# Energy components: - A_diel = -0.7278150050546144 - Eewald = 38802.1446665253170067 - EH = 39774.2292264261268429 - Eloc = -79645.4548552065243712 - Enl = -270.1617597387623277 - EvdW = -0.3336183495272870 - Exc = -796.7087024018451302 - Exc_core = 594.6258041871979003 - KE = 421.4806014929992557 - MuShift = -0.0074630668416212 -------------------------------------- - Etot = -1120.9139151369222418 - TS = 0.0014645869285871 -------------------------------------- - F = -1120.9153797238507195 - muN = -61.8527901856283577 -------------------------------------- - G = -1059.0625895382222552 - -IonicMinimize: Iter: 13 G: -1059.062589538222255 |grad|_K: 1.066e-04 alpha: 1.000e+00 linmin: -2.982e-03 t[s]: 1996.00 - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.221 -0.233 -0.235 -0.235 -0.211 -0.221 -0.233 -0.229 -0.235 -0.211 -0.222 -0.234 -0.235 -0.234 -0.211 -0.221 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.014 -0.131 -# oxidation-state Hf +0.646 +0.252 +0.245 +0.242 +0.114 +0.649 +0.253 +0.249 +0.242 +0.114 -0.116 +0.253 +0.249 +0.243 +0.114 +0.647 +0.243 +0.249 +0.242 +0.116 -# magnetic-moments Hf +0.087 +0.010 +0.001 +0.001 -0.002 +0.089 +0.009 +0.002 +0.001 -0.000 +0.074 +0.009 +0.002 +0.000 -0.000 +0.087 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 -Shifting auxilliary hamiltonian by 0.000064 to set nElectrons=325.541001 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 15 iterations at t[s]: 1998.12 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541001 magneticMoment: [ Abs: 1.11143 Tot: -0.28564 ] -ElecMinimize: Iter: 0 G: -1059.062582854710854 |grad|_K: 2.936e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771314 of unit cell: Completed after 24 iterations at t[s]: 1999.73 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771526 of unit cell: Completed after 24 iterations at t[s]: 2000.40 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.537156 magneticMoment: [ Abs: 1.11129 Tot: -0.28472 ] - SubspaceRotationAdjust: set factor to 0.0334 -ElecMinimize: Iter: 1 G: -1059.062589143843070 |grad|_K: 1.166e-07 alpha: 2.118e-01 linmin: 6.488e-04 t[s]: 2001.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771549 of unit cell: Completed after 6 iterations at t[s]: 2001.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771575 of unit cell: Completed after 9 iterations at t[s]: 2002.54 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540215 magneticMoment: [ Abs: 1.11248 Tot: -0.28585 ] - SubspaceRotationAdjust: set factor to 0.0402 -ElecMinimize: Iter: 2 G: -1059.062591299306632 |grad|_K: 4.866e-08 alpha: 4.616e-01 linmin: 1.139e-04 t[s]: 2003.50 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2004.04 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 3 iterations at t[s]: 2004.62 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540933 magneticMoment: [ Abs: 1.11277 Tot: -0.28598 ] - SubspaceRotationAdjust: set factor to 0.0431 -ElecMinimize: Iter: 3 G: -1059.062591808310572 |grad|_K: 3.838e-08 alpha: 6.192e-01 linmin: -1.674e-02 t[s]: 2005.61 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771576 of unit cell: Completed after 4 iterations at t[s]: 2006.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771573 of unit cell: Completed after 4 iterations at t[s]: 2006.73 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.540175 magneticMoment: [ Abs: 1.11299 Tot: -0.28562 ] - SubspaceRotationAdjust: set factor to 0.0374 -ElecMinimize: Iter: 4 G: -1059.062592220866236 |grad|_K: 3.907e-08 alpha: 7.990e-01 linmin: 7.126e-03 t[s]: 2007.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 4 iterations at t[s]: 2008.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771585 of unit cell: Completed after 0 iterations at t[s]: 2008.84 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541041 magneticMoment: [ Abs: 1.11363 Tot: -0.28575 ] - SubspaceRotationAdjust: set factor to 0.0408 -ElecMinimize: Iter: 5 G: -1059.062592537862656 |grad|_K: 2.985e-08 alpha: 6.920e-01 linmin: 2.348e-03 t[s]: 2009.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 3 iterations at t[s]: 2010.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771590 of unit cell: Completed after 0 iterations at t[s]: 2010.92 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541417 magneticMoment: [ Abs: 1.11400 Tot: -0.28565 ] - SubspaceRotationAdjust: set factor to 0.0477 -ElecMinimize: Iter: 6 G: -1059.062592760482858 |grad|_K: 2.371e-08 alpha: 7.414e-01 linmin: -3.590e-03 t[s]: 2011.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2012.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771587 of unit cell: Completed after 3 iterations at t[s]: 2013.02 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541290 magneticMoment: [ Abs: 1.11450 Tot: -0.28534 ] - SubspaceRotationAdjust: set factor to 0.0525 -ElecMinimize: Iter: 7 G: -1059.062592951424676 |grad|_K: 2.680e-08 alpha: 1.135e+00 linmin: 6.144e-03 t[s]: 2013.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 3 iterations at t[s]: 2014.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771584 of unit cell: Completed after 0 iterations at t[s]: 2015.11 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541130 magneticMoment: [ Abs: 1.11503 Tot: -0.28493 ] - SubspaceRotationAdjust: set factor to 0.0578 -ElecMinimize: Iter: 8 G: -1059.062593114163974 |grad|_K: 2.759e-08 alpha: 8.186e-01 linmin: 5.603e-04 t[s]: 2016.09 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771597 of unit cell: Completed after 4 iterations at t[s]: 2016.63 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771593 of unit cell: Completed after 2 iterations at t[s]: 2017.21 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541704 magneticMoment: [ Abs: 1.11555 Tot: -0.28480 ] - SubspaceRotationAdjust: set factor to 0.0486 -ElecMinimize: Iter: 9 G: -1059.062593242929552 |grad|_K: 2.867e-08 alpha: 5.183e-01 linmin: 2.858e-03 t[s]: 2018.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 2 iterations at t[s]: 2018.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771586 of unit cell: Completed after 0 iterations at t[s]: 2019.29 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541296 magneticMoment: [ Abs: 1.11599 Tot: -0.28426 ] - SubspaceRotationAdjust: set factor to 0.0552 -ElecMinimize: Iter: 10 G: -1059.062593377242138 |grad|_K: 2.218e-08 alpha: 5.177e-01 linmin: -8.834e-04 t[s]: 2020.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771581 of unit cell: Completed after 3 iterations at t[s]: 2020.80 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771583 of unit cell: Completed after 0 iterations at t[s]: 2021.39 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541066 magneticMoment: [ Abs: 1.11623 Tot: -0.28401 ] - SubspaceRotationAdjust: set factor to 0.0406 -ElecMinimize: Iter: 11 G: -1059.062593437017540 |grad|_K: 3.067e-08 alpha: 3.591e-01 linmin: 1.728e-03 t[s]: 2022.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771591 of unit cell: Completed after 3 iterations at t[s]: 2022.91 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.771588 of unit cell: Completed after 0 iterations at t[s]: 2023.49 - FillingsUpdate: mu: -0.190000000 nElectrons: 325.541406 magneticMoment: [ Abs: 1.11668 Tot: -0.28390 ] - SubspaceRotationAdjust: set factor to 0.0599 -ElecMinimize: Iter: 12 G: -1059.062593502930213 |grad|_K: 2.015e-08 alpha: 2.353e-01 linmin: 1.020e-03 t[s]: 2024.44 -ElecMinimize: Converged (|Delta G|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.921e-09 - -Computing DFT-D3 correction: -# coordination-number C 5.818 5.972 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.924 5.971 5.955 5.940 2.985 5.920 5.972 5.956 5.940 2.985 -# coordination-number Hf 11.024 16.673 16.706 16.624 13.885 11.023 16.670 16.693 16.624 13.885 12.271 16.670 16.693 16.623 13.885 11.022 16.814 16.693 16.624 13.885 -# coordination-number N 1.119 -# diagonal-C6 C 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 18.21 18.21 18.21 18.21 25.70 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 420.98 -# diagonal-C6 N 22.04 -EvdW_6 = -0.120419 -EvdW_8 = -0.213217 - -# Ionic positions in cartesian coordinates: -ion C 15.505072617851525 8.964716885163671 29.752526743233275 1 -ion C 6.498621040324195 0.174822109636378 23.721440218962844 1 -ion C 12.871087000000003 7.441810000000000 19.096961000000004 0 -ion C 16.176427000000000 9.352893000000000 14.236068000000001 0 -ion C 7.146270000000000 0.561911000000000 8.565711000000002 0 -ion C 9.343420096812295 9.102615079621096 29.222238377233175 1 -ion C 0.301240389849733 0.174165479170511 23.452042134375699 1 -ion C 6.696680000000001 7.441810000000000 18.827140000000004 0 -ion C 10.002020000000002 9.352893000000000 13.966247000000001 0 -ion C 0.971863000000000 0.561911000000000 8.295891000000001 0 -ion C 12.550393279147317 3.555786330066360 29.222717490819132 1 -ion C 9.566211522898232 5.530948643830505 24.014312691207000 1 -ion C 9.790542000000000 2.090778000000000 18.827140000000000 0 -ion C 13.095882000000001 4.001861000000000 13.966247000000001 0 -ion C 10.226815000000002 5.912944000000001 8.835533000000002 0 -ion C 6.147221765801707 3.554221289332464 28.952670473999117 1 -ion C 3.393811735576005 5.544782637382902 23.721477677367631 1 -ion C 3.616135000000000 2.090778000000000 18.557319000000000 0 -ion C 6.921475000000001 4.001861000000000 13.696426000000004 0 -ion C 4.052408000000001 5.912944000000001 8.565712000000001 0 -ion Hf 6.066593470873394 0.053085319947538 31.121767350625053 1 -ion Hf 12.567689612585013 7.266328644136936 26.586577135926916 1 -ion Hf 15.845893000000004 9.161785000000002 21.797228000000008 0 -ion Hf 6.815736000000001 0.370803000000000 16.126872000000002 0 -ion Hf 13.201620999999999 7.632919000000001 11.535799000000003 0 -ion Hf 0.091941992211668 0.052733582018360 30.861027770733610 1 -ion Hf 6.358264297689752 7.265718435722798 26.318080488883385 1 -ion Hf 9.671486000000002 9.161785000000002 21.527407000000000 0 -ion Hf 0.641329000000000 0.370803000000000 15.857051000000004 0 -ion Hf 7.027214000000002 7.632919000000001 11.265979000000003 0 -ion Hf 9.272621226877984 5.361275002611817 31.047025422738511 1 -ion Hf 9.469172713338526 1.885310467936926 26.317915021058656 1 -ion Hf 12.765348000000001 3.810752000000000 21.527407000000007 0 -ion Hf 9.896281000000002 5.721835000000000 16.396693000000003 0 -ion Hf 10.121076000000002 2.281886000000000 11.265979000000002 0 -ion Hf 15.421833253794592 5.231480890721502 31.662995959664524 1 -ion Hf 3.296068864243650 1.905775606009592 26.020339206201118 1 -ion Hf 6.590941000000001 3.810752000000000 21.257586000000003 0 -ion Hf 3.721874000000001 5.721835000000000 16.126872000000002 0 -ion Hf 3.946669000000001 2.281886000000000 10.996158000000003 0 -ion N 9.204966846025284 5.319435786903973 34.675058196657417 1 - -# Forces in Cartesian coordinates: -force C -0.000043722706030 -0.000022162640250 0.000011884714733 1 -force C 0.000004947055832 0.000003478659278 -0.000014900860408 1 -force C 0.000222046306325 0.000126823690663 -0.002516645628332 0 -force C 0.000161510277144 0.000094140111687 -0.003761242165868 0 -force C -0.000904099412396 -0.000702566273274 0.023164541965863 0 -force C 0.000023684377817 -0.000110830919008 0.000008880500446 1 -force C -0.000010320869873 -0.000006653775836 -0.000013401943069 1 -force C 0.000098034324745 0.000156476383614 -0.002557926863480 0 -force C 0.000149329165773 -0.000223470946680 -0.003473526977469 0 -force C -0.001170346345782 -0.000678096899255 0.023204450939465 0 -force C -0.000086146806251 0.000083844841309 0.000042051860206 1 -force C -0.000008795815564 -0.000002621631895 -0.000047308913389 1 -force C 0.000185523305779 0.000007606907165 -0.002557678672865 0 -force C -0.000120285749549 0.000241774259901 -0.003473793207330 0 -force C -0.000979897231441 -0.000566864065124 0.022659559218582 0 -force C -0.000059323606383 -0.000046859653693 0.000025921983284 1 -force C 0.000006548957607 0.000005397722309 -0.000006186395249 1 -force C 0.000060860962725 0.000035898657055 -0.000956046068471 0 -force C 0.000420975718847 0.000243629052033 -0.003418830890396 0 -force C -0.001058761354245 -0.000434472860893 0.023162055499131 0 -force Hf -0.000009658341659 -0.000030381986449 0.000150373877313 1 -force Hf 0.000005037392177 -0.000013481288516 0.000073951101526 1 -force Hf 0.000531064884470 0.000305362512773 -0.002599002518479 0 -force Hf -0.000335893506676 -0.000163127056291 0.011112909831469 0 -force Hf 0.001163840373416 0.000673119216217 -0.024164484953055 0 -force Hf -0.000031216502821 0.000020418505126 -0.000024343467638 1 -force Hf -0.000011758304300 -0.000012744889660 0.000004564046810 1 -force Hf 0.000458843565111 -0.001500412669869 -0.001909300393284 0 -force Hf -0.000338978883154 -0.000196115970916 0.011136825468282 0 -force Hf 0.001265571397487 0.000708590847105 -0.024240863914173 0 -force Hf 0.000057980240298 0.000000837211648 0.000020159988326 1 -force Hf -0.000008091252762 0.000004864096405 0.000021289909599 1 -force Hf -0.001071044418723 0.001144393048201 -0.001921234482431 0 -force Hf -0.000386149982687 -0.000222205769005 0.012216787718060 0 -force Hf 0.001244744699569 0.000742748220915 -0.024238317335268 0 -force Hf -0.000035228559529 -0.000010273506393 0.000160806469407 1 -force Hf 0.000013253302202 0.000020966177360 -0.000038920204730 1 -force Hf 0.001986211852619 0.001146552556480 -0.001766451790641 0 -force Hf -0.000308035744616 -0.000208384912478 0.011111487745187 0 -force Hf 0.001199439766516 0.000693113009285 -0.024264155420871 0 -force N -0.000340230636707 -0.000215181447749 -0.000027265801504 1 - -# Energy components: - A_diel = -0.7269950599345385 - Eewald = 38803.1912795634780196 - EH = 39775.3166089357473538 - Eloc = -79647.5920994735934073 - Enl = -270.1618154209642739 - EvdW = -0.3336358293145684 - Exc = -796.7101488293942566 - Exc_core = 594.6258099922279143 - KE = 421.4844651353773770 - MuShift = -0.0074686521623701 -------------------------------------- - Etot = -1120.9139996385417817 - TS = 0.0014609776617570 -------------------------------------- - F = -1120.9154606162035179 - muN = -61.8528671132733550 -------------------------------------- - G = -1059.0625935029302127 - -IonicMinimize: Iter: 14 G: -1059.062593502930213 |grad|_K: 7.265e-05 alpha: 1.000e+00 linmin: -2.000e-03 t[s]: 2028.57 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state C -0.251 -0.235 -0.235 -0.210 -0.219 -0.232 -0.235 -0.235 -0.211 -0.220 -0.233 -0.229 -0.235 -0.211 -0.220 -0.234 -0.235 -0.234 -0.211 -0.219 -# magnetic-moments C -0.005 +0.001 -0.004 -0.010 -0.131 -0.001 +0.001 -0.004 -0.013 -0.141 -0.001 +0.002 -0.004 -0.013 -0.178 -0.001 +0.001 -0.004 -0.013 -0.131 -# oxidation-state Hf +0.646 +0.251 +0.245 +0.242 +0.114 +0.648 +0.253 +0.249 +0.242 +0.115 -0.116 +0.253 +0.249 +0.243 +0.115 +0.647 +0.242 +0.248 +0.242 +0.116 -# magnetic-moments Hf +0.088 +0.010 +0.001 +0.001 -0.002 +0.090 +0.009 +0.002 +0.001 -0.000 +0.075 +0.009 +0.002 +0.000 -0.000 +0.088 +0.004 +0.002 +0.001 -0.012 -# oxidation-state N -0.850 -# magnetic-moments N -0.005 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -2.488051 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: -0.190949 at state 8 ( [ +0.500000 +0.000000 +0.000000 ] spin 1 ) - mu : -0.190000 - LUMO: -0.189724 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: -0.042437 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - HOMO-LUMO gap: +0.001225 - Optical gap : +0.001235 at state 16 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'kPts' ... done -End date and time: Wed Jun 5 01:51:17 2024 (Duration: 0-0:33:55.30) -Done! - -PROFILER: augmentDensityGrid 0.005104 +/- 0.005407 s, 5169 calls, 26.383014 s total -PROFILER: augmentDensityGridGrad 0.091116 +/- 0.073054 s, 2622 calls, 238.905731 s total -PROFILER: augmentDensitySpherical 0.004964 +/- 0.005060 s, 41352 calls, 205.262754 s total -PROFILER: augmentDensitySphericalGrad 0.005148 +/- 0.005171 s, 23967 calls, 123.370324 s total -PROFILER: augmentOverlap 0.003035 +/- 0.002446 s, 84318 calls, 255.930409 s total -PROFILER: ColumnBundle::randomize 0.028362 +/- 0.000316 s, 8 calls, 0.226898 s total -PROFILER: diagouterI 0.014959 +/- 0.002284 s, 13784 calls, 206.192556 s total -PROFILER: EdensityAndVscloc 0.065853 +/- 0.024700 s, 1724 calls, 113.531207 s total -PROFILER: EnlAndGrad 0.003455 +/- 0.002303 s, 42927 calls, 148.322824 s total -PROFILER: ExCorrCommunication 0.005736 +/- 0.008881 s, 10533 calls, 60.412164 s total -PROFILER: ExCorrFunctional 0.000160 +/- 0.000037 s, 1776 calls, 0.284167 s total -PROFILER: ExCorrTotal 0.034807 +/- 0.013578 s, 1776 calls, 61.817627 s total -PROFILER: Idag_DiagV_I 0.026230 +/- 0.007804 s, 7853 calls, 205.980480 s total -PROFILER: initWeights 0.446743 +/- 0.000000 s, 1 calls, 0.446743 s total -PROFILER: inv(matrix) 0.000862 +/- 0.000088 s, 13032 calls, 11.235937 s total -PROFILER: matrix::diagonalize 0.003505 +/- 0.001030 s, 21581 calls, 75.633292 s total -PROFILER: matrix::set 0.000010 +/- 0.000006 s, 921110 calls, 9.459410 s total -PROFILER: orthoMatrix(matrix) 0.000651 +/- 0.000515 s, 13989 calls, 9.102869 s total -PROFILER: RadialFunctionR::transform 0.005138 +/- 0.016527 s, 134 calls, 0.688532 s total -PROFILER: reduceKmesh 0.000016 +/- 0.000000 s, 1 calls, 0.000016 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.889684 +/- 0.011137 s, 35 calls, 31.138937 s total -PROFILER: WavefunctionDrag 0.371920 +/- 0.045976 s, 17 calls, 6.322635 s total -PROFILER: Y*M 0.001287 +/- 0.000884 s, 164527 calls, 211.746822 s total -PROFILER: Y1^Y2 0.001294 +/- 0.001023 s, 115954 calls, 150.056913 s total - -MEMUSAGE: ColumnBundle 5.784960 GB -MEMUSAGE: complexScalarFieldTilde 0.014954 GB -MEMUSAGE: IndexArrays 0.030359 GB -MEMUSAGE: matrix 0.171459 GB -MEMUSAGE: misc 0.008798 GB -MEMUSAGE: RealKernel 0.003762 GB -MEMUSAGE: ScalarField 0.381317 GB -MEMUSAGE: ScalarFieldTilde 0.270287 GB -MEMUSAGE: Total 6.116683 GB diff --git a/tests/jdftx/io/example_files/example_latmin.out b/tests/jdftx/io/example_files/example_latmin.out deleted file mode 100644 index 6bb76b0bb0..0000000000 --- a/tests/jdftx/io/example_files/example_latmin.out +++ /dev/null @@ -1,6576 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:32:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.41 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total -PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total -PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total -PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total -PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total -PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total -PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total -PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total -PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total -PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total -PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:37:49 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.35 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total -PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total -PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total -PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total -PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total -PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total -PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total -PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:40:38 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 - FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. - FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 - FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 - FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. - FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.58 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 - FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 - FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.829 -ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 - FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.47 -ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 - FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 - FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 - FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 - FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.296 -ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 - FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 - FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 - FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.225 -ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 - FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.251 -ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 - FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 - FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 - FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 - FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.227 -ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 - FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.252e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] -[ -5.05844e-09 1.50167e-06 1.80343e-09 ] -[ -6.45052e-10 1.80343e-09 3.63613e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 -force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 -force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 -force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 -force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 -force B 0.000000000089181 0.000010363745084 0.000001024576714 1 -force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 -force B -0.000000574721566 0.000020250944631 0.000000467978667 1 - -# Energy components: - Eewald = -214.7218140470664878 - EH = 28.5719961571363683 - Eloc = -40.0422816065842255 - Enl = -69.0116182477997597 - EvdW = -0.1193984275041179 - Exc = -90.7880416330360873 - Exc_core = 50.3731920977531473 - KE = 89.2072752081214304 -------------------------------------- - Etot = -246.5306904989797090 - TS = 0.0003221820062828 -------------------------------------- - F = -246.5310126809859810 - -LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.482 -ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 - FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.536 -ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.344e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.23038e-05 5.30331e-05 ] -[ 1.02631e-05 16.379 0.00198389 ] -[ 4.00334e-05 -0.00554623 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69267e-05 4.26059e-08 5.4331e-09 ] -[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] -[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] -[ -2.6207e-09 1.34129e-06 4.43056e-09 ] -[ 1.0734e-09 4.43056e-09 3.64521e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 -ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 -ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 -ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 -ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 -ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 -ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 -ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 -force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 -force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 -force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 -force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 -force B 0.000000010742381 0.000018141959634 0.000000704717162 1 -force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 -force B -0.000000135415601 0.000030436183407 0.000000606166842 1 - -# Energy components: - Eewald = -214.7216898800857336 - EH = 28.5720246970213658 - Eloc = -40.0424125527360886 - Enl = -69.0116613015474059 - EvdW = -0.1193984352710888 - Exc = -90.7880343709147866 - Exc_core = 50.3731921006565670 - KE = 89.2072892570580933 -------------------------------------- - Etot = -246.5306904858190364 - TS = 0.0003222593774852 -------------------------------------- - F = -246.5310127451965343 - -LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.432 -ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.121e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.476 -ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. - FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.402 -ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.224e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.398 -ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. - FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.660e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17788 -9.01146e-05 5.27979e-05 ] -[ 1.10908e-05 16.3779 0.00198263 ] -[ 3.9782e-05 -0.00554927 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] -[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] -[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] -[ -3.48519e-10 8.84741e-07 2.56347e-09 ] -[ -8.31675e-11 2.56347e-09 3.82394e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 -ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 -ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 -ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 -ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 -ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 -ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 -ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 -force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 -force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 -force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 -force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 -force B -0.000000031387175 0.000031700277010 0.000000469458753 1 -force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 -force B -0.000000011657485 0.000029786323842 0.000000316939952 1 - -# Energy components: - Eewald = -214.7214053684233193 - EH = 28.5722945818389888 - Eloc = -40.0429311051848984 - Enl = -69.0116809815140186 - EvdW = -0.1193990991094699 - Exc = -90.7880224653361978 - Exc_core = 50.3731921286497411 - KE = 89.2072622415116001 -------------------------------------- - Etot = -246.5306900675675479 - TS = 0.0003228234624111 -------------------------------------- - F = -246.5310128910299454 - -LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000424 - Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total -PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total -PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total -PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total -PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total -PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total -PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total -PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total -PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total -PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total -PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total -PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total -PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:43:47 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.45 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.38 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total -PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total -PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total -PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total -PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total -PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total -PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total -PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total -PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total -PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total -PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total -PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:49:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total -PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total -PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total -PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total -PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total -PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total -PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total -PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:52:05 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.49 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 - FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. - FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 - FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 - FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. - FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 - FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 - FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.822 -ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 - FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.465 -ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. - FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 - FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 - FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] - SubspaceRotationAdjust: set factor to 0.357 -ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 - FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.292 -ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 - FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 - FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 - FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 - FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 - FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 - FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 - FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 - FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.226 -ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 - FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.216 -ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.249e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] -[ -3.95354e-09 1.54487e-06 1.20787e-09 ] -[ -6.25166e-10 1.20787e-09 3.41483e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 -force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 -force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 -force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 -force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 -force B 0.000000006356690 0.000007101282325 0.000000881417089 1 -force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 -force B -0.000000542136310 0.000017655728352 0.000000354083051 1 - -# Energy components: - Eewald = -214.7218150888479329 - EH = 28.5720094990194511 - Eloc = -40.0422840946638345 - Enl = -69.0116202633650175 - EvdW = -0.1193984755565007 - Exc = -90.7880388249910055 - Exc_core = 50.3731920987926003 - KE = 89.2072646863605172 -------------------------------------- - Etot = -246.5306904632517444 - TS = 0.0003222188807289 -------------------------------------- - F = -246.5310126821324843 - -LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.479 -ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 - FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.159e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.24562e-05 5.30321e-05 ] -[ 1.02056e-05 16.379 0.00198391 ] -[ 4.00324e-05 -0.00554615 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69857e-05 3.32996e-08 5.26561e-09 ] -[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] -[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] -[ -3.82604e-09 1.37517e-06 5.64985e-09 ] -[ 1.04119e-09 5.64985e-09 3.46144e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 -ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 -ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 -ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 -ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 -ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 -ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 -ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 -force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 -force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 -force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 -force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 -force B 0.000000061557964 0.000017089166952 0.000000623707019 1 -force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 -force B -0.000000158771652 0.000027959007599 0.000000540790670 1 - -# Energy components: - Eewald = -214.7216988997853093 - EH = 28.5720336156608710 - Eloc = -40.0424045277521330 - Enl = -69.0116629502477252 - EvdW = -0.1193984904923919 - Exc = -90.7880322974790488 - Exc_core = 50.3731921019174749 - KE = 89.2072809991999378 -------------------------------------- - Etot = -246.5306904489783051 - TS = 0.0003222985846747 -------------------------------------- - F = -246.5310127475629827 - -LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. - FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.535 -ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.401e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. - FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.453 -ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.255e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.389 -ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. - FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.375 -ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.014e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17791 -8.93992e-05 5.27852e-05 ] -[ 1.13607e-05 16.3778 0.00198228 ] -[ 3.97683e-05 -0.00555021 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 0.000102924 2.20413e-07 -3.73735e-08 ] -[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] -[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] -[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] -[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 -ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 -ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 -ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 -ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 -ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 -ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 -ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 -force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 -force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 -force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 -force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 -force B -0.000000027740062 0.000037827991177 0.000000499947470 1 -force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 -force B 0.000000020718327 0.000029101593897 0.000000322650259 1 - -# Energy components: - Eewald = -214.7214222899662559 - EH = 28.5723069202201891 - Eloc = -40.0429216846552762 - Enl = -69.0116827639429999 - EvdW = -0.1193992083073895 - Exc = -90.7880219267241415 - Exc_core = 50.3731921321150651 - KE = 89.2072588085694207 -------------------------------------- - Etot = -246.5306900126914229 - TS = 0.0003228886105675 -------------------------------------- - F = -246.5310129013019775 - -LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000423 - Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) -Done! - -PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total -PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total -PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total -PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total -PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total -PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total -PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total -PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total -PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total -PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total -PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total -PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total -PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total -PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total -PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total -PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/tests/jdftx/io/example_files/example_sp.in b/tests/jdftx/io/example_files/example_sp.in deleted file mode 100644 index f22be03944..0000000000 --- a/tests/jdftx/io/example_files/example_sp.in +++ /dev/null @@ -1,185 +0,0 @@ -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao diff --git a/tests/jdftx/io/example_files/example_sp.out b/tests/jdftx/io/example_files/example_sp.out deleted file mode 100644 index e71b76f1ef..0000000000 --- a/tests/jdftx/io/example_files/example_sp.out +++ /dev/null @@ -1,711 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 6a6550a) *************** - -Start date and time: Sun Jan 7 22:51:08 2024 -Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in -Running on hosts (process indices): r103u13 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' -gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.73 -Run totals: 1 processes, 36 threads, 1 GPUs -Memory pool size: 12288 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao - - - ----------- Setting up symmetries ---------- - -Found 24 point-group symmetries of the bravais lattice -Found 48 space-group symmetries with basis -Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 44.023 ] -unit cell volume = 4169.33 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -1.36481e-17 -7.87973e-18 0.142725 ] -Minimum fftbox size, Smin = [ 52 52 220 ] -Chosen fftbox size, S = [ 54 54 224 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': - 'Pt' pseudopotential, 'PBE' functional - Generated using ONCVPSP code by D. R. Hamann - Author: Martin Schlipf and Francois Gygi Date: 150915. - 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 - Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. - 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 - 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 - 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 - 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. - Core radius for overlap checks: 2.59 bohrs. - Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. - -Initialized 1 species with 16 total atoms. - -Folded 1 k-points by 6x6x1 to 36 k-points. - ----------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 288.000000 nBands: 174 nStates: 7 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 32731.361 , ideal nbasis = 32722.185 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 6 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 62.745 31.3725 0 ] -[ 0 54.3388 0 ] -[ 6e-15 6e-15 44.023 ] - ----------- Setting up coulomb interaction ---------- -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 88.0461 ] -unit cell volume = 8338.66 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -6.82405e-18 -3.93986e-18 0.0713625 ] -Chosen fftbox size, S = [ 54 54 448 ] -Integer grid location selected as the embedding center: - Grid: [ 27 27 112 ] - Lattice: [ 0.5 0.5 0.5 ] - Cartesian: [ 7.84312 4.52823 22.0115 ] -Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. -Initialized slab truncation along lattice direction 001 - ----------- Setting up 2D ewald sum ---------- -Optimum gaussian width for ewald sums = 5.805582 bohr. -Real space sums over 289 unit cells with max indices [ 8 8 0 ] -Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Note: number of bands (174) exceeds available atomic orbitals (160) -Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) - FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 -LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 -LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. - FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 -LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 -LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. - FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 -LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 -LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. - FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 -LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 - FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 -LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 -LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. - FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 -LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 - FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 -LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. - FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 -LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 -LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. - FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 -LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 - FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 -LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 36.37 - - --------- Electronic minimization ----------- - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 - FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 - FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.637 -ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 - FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.634 -ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. - FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 - FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.441 -ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. - FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.617 -ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 - FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 - FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.412 -ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. - FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 - FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.403 -ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 - FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.363 -ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 - FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.542 -ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 - FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.501 -ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 - FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.712 -ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 - FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 - FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.957 -ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 - FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.767 -ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 - FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 - FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.798 -ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 - FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 - FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.743 -ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 - FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.951 -ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 - FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 - FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.89 -ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 - FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.608 -ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 - FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.875 -ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 - FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.651 -ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 - FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 - FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.742 -ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 - FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.923 -ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 - FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.74 -ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 - FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 - FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 - FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.682 -ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 - FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.534 -ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 - FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.695 -ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 - FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.509 -ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 - FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.807 -ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 - FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.595 -ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 - FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.995 -ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 - FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.75 -ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 - FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.16 -ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 - FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.827 -ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 - FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.999 -ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 - FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.777 -ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 - FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.838 -ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 - FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.684 -ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 - FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 - FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.578 -ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 - FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.747 -ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 - FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 - FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.862 -ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 - FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 - FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 - FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.751 -ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 - FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 - FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.814 -ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 - FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.949 -ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 - FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.737 -ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 - FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.842 -ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 - FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.647 -ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 - FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.817 -ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 - FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.596 -ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 - FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.915 -ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 - FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.656 -ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 - FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.909e-03 - -# Ionic positions in lattice coordinates: -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 - -# Forces in Lattice coordinates: -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 -force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 -force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 - -# Energy components: - Eewald = -16901.4696647211094387 - EH = -15284.4385436602351547 - Eloc = 29663.3545152997867262 - Enl = 174.1667582919756114 - Epulay = 0.0000125227478554 - Exc = -185.5577583222759870 - KE = 593.1822417205943339 -------------------------------------- - Etot = -1940.7624388685162558 - TS = -0.0001776512106456 -------------------------------------- - F = -1940.7622612173056496 - - -Dumping 'jdft.fillings' ... done -Dumping 'jdft.wfns' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.Ecomponents' ... done -IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 - - -Dumping 'jdft.ionpos' ... done -Dumping 'jdft.lattice' ... done -Dumping 'jdft.n' ... done -Dumping 'jdft.tau' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.sym' ... done -Dumping 'jdft.kPts' ... done -Dumping 'jdft.kMap' ... done -Dumping 'jdft.Gvectors' ... done -Dumping 'jdft.dos' ... done. -End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) -Done! - -PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total -PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total -PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total -PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total -PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total -PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total -PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total -PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total -PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total -PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total -PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total -PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total -PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total -PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total -PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total -PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total -PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total - -MEMUSAGE: ColumnBundle 2.625438 GB -MEMUSAGE: complexScalarField 0.019466 GB -MEMUSAGE: complexScalarFieldTilde 0.009733 GB -MEMUSAGE: IndexArrays 0.016381 GB -MEMUSAGE: matrix 0.044498 GB -MEMUSAGE: misc 0.046739 GB -MEMUSAGE: RealKernel 0.002455 GB -MEMUSAGE: ScalarField 0.048666 GB -MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB diff --git a/tests/jdftx/io/example_files/example_sp_copy.in b/tests/jdftx/io/example_files/example_sp_copy.in deleted file mode 100644 index 1773f37fb9..0000000000 --- a/tests/jdftx/io/example_files/example_sp_copy.in +++ /dev/null @@ -1,140 +0,0 @@ -latt-scale 1 1 1 -latt-move-scale 0.0 0.0 0.0 -coords-type Lattice -lattice \ - 10.457499819965 5.228749909982 0.000000000000 \ - 0.000000000000 9.056460504161 0.000000000000 \ - 0.000000000000 0.000000000000 44.023042120134 -ion Pt 0.166666666667 0.166666666667 0.353103309629 1 -ion Pt 0.166666666667 0.666666666667 0.353103309629 1 -ion Pt 0.666666666667 0.166666666667 0.353103309629 1 -ion Pt 0.666666666667 0.666666666667 0.353103309629 1 -ion Pt 0.333333333333 0.333333333333 0.451694615622 1 -ion Pt 0.333333333333 0.833333333333 0.451694615622 1 -ion Pt 0.833333333333 0.333333333333 0.451694615622 1 -ion Pt 0.833333333333 0.833333333333 0.451694615622 1 -ion Pt 0.000000000000 0.000000000000 0.548305384378 1 -ion Pt 0.000000000000 0.500000000000 0.548305384378 1 -ion Pt 0.500000000000 0.000000000000 0.548305384378 1 -ion Pt 0.500000000000 0.500000000000 0.548305384378 1 -ion Pt 0.166666666667 0.166666666667 0.646896690371 1 -ion Pt 0.166666666667 0.666666666667 0.646896690371 1 -ion Pt 0.666666666667 0.166666666667 0.646896690371 1 -ion Pt 0.666666666667 0.666666666667 0.646896690371 1 -core-overlap-check vector -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0.0 - -symmetries automatic -symmetry-threshold 0.0001 - -kpoint 0.000000000000 0.000000000000 0.000000000000 1.000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no - -elec-ex-corr gga-PBE -exchange-regularization WignerSeitzTruncated -elec-cutoff 30.0 -elec-smearing MP1 0.00367493 -elec-n-bands 174 -spintype no-spin -converge-empty-states yes -basis kpoint-dependent - -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5.0 - -wavefunction lcao - -lcao-params -1 1e-06 0.00367493 -elec-eigen-algo Davidson -ionic-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme L-BFGS \ - energyDiffThreshold 1e-06 \ - fdTest no \ - history 15 \ - knormThreshold 0.0001 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 0 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -lattice-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme L-BFGS \ - energyDiffThreshold 1e-06 \ - fdTest no \ - history 15 \ - knormThreshold 0.0 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 0 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -electronic-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme FletcherReeves \ - energyDiffThreshold 1e-07 \ - fdTest no \ - history 15 \ - knormThreshold 0.0 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 200 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -fluid-minimize \ - alphaTincreaseFactor 3.0 \ - alphaTmin 1e-10 \ - alphaTreduceFactor 0.1 \ - alphaTstart 1.0 \ - dirUpdateScheme PolakRibiere \ - energyDiffThreshold 0.0 \ - fdTest no \ - history 15 \ - knormThreshold 0.0 \ - linminMethod DirUpdateRecommended \ - nAlphaAdjustMax 3.0 \ - nEnergyDiff 2 \ - nIterations 100 \ - updateTestStepSize yes \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 -davidson-band-ratio 1.1 -subspace-rotation-factor 1.0 yes - -fluid None -fluid-solvent H2O 55.338 ScalarEOS epsBulk 78.4 epsInf 1.77 pMol 0.92466 poleEl 15.0 7.0 1.0 Pvap 1.06736e-10 Res 1.42 Rvdw 2.61727 sigmaBulk 4.62e-05 tauNuc 343133.0 -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1e-05 -pcm-variant GLSSA13 - -dump-name jdft.$VAR -density-of-states \ - Total \ - OrthoOrbital Pt 1 s OrthoOrbital Pt 1 p OrthoOrbital Pt 1 d OrthoOrbital Pt 2 s OrthoOrbital Pt 2 p OrthoOrbital Pt 2 d OrthoOrbital Pt 3 s OrthoOrbital Pt 3 p OrthoOrbital Pt 3 d OrthoOrbital Pt 4 s OrthoOrbital Pt 4 p OrthoOrbital Pt 4 d OrthoOrbital Pt 5 s OrthoOrbital Pt 5 p OrthoOrbital Pt 5 d OrthoOrbital Pt 6 s OrthoOrbital Pt 6 p OrthoOrbital Pt 6 d OrthoOrbital Pt 7 s OrthoOrbital Pt 7 p OrthoOrbital Pt 7 d OrthoOrbital Pt 8 s OrthoOrbital Pt 8 p OrthoOrbital Pt 8 d OrthoOrbital Pt 9 s OrthoOrbital Pt 9 p OrthoOrbital Pt 9 d OrthoOrbital Pt 10 s OrthoOrbital Pt 10 p OrthoOrbital Pt 10 d OrthoOrbital Pt 11 s OrthoOrbital Pt 11 p OrthoOrbital Pt 11 d OrthoOrbital Pt 12 s OrthoOrbital Pt 12 p OrthoOrbital Pt 12 d OrthoOrbital Pt 13 s OrthoOrbital Pt 13 p OrthoOrbital Pt 13 d OrthoOrbital Pt 14 s OrthoOrbital Pt 14 p OrthoOrbital Pt 14 d OrthoOrbital Pt 15 s OrthoOrbital Pt 15 p OrthoOrbital Pt 15 d OrthoOrbital Pt 16 s OrthoOrbital Pt 16 p OrthoOrbital Pt 16 d \ - Etol 1e-06 \ - Esigma 0.001 \ - Complete -forces-output-coords Positions -dump End BandEigs BandProjections DOS EigStats ElecDensity Gvectors IonicPositions KEdensity Kpoints Lattice RhoAtom Symmetries -dump Ionic Ecomponents EigStats State - diff --git a/tests/jdftx/io/example_files/infile_dict b/tests/jdftx/io/example_files/infile_dict deleted file mode 100644 index 80b224d6e5..0000000000 --- a/tests/jdftx/io/example_files/infile_dict +++ /dev/null @@ -1 +0,0 @@ -{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'End': {'Dtot': True, 'BoundCharge': True, 'State': True, 'Forces': True, 'Ecomponents': True, 'VfluidTot': True, 'ElecDensity': True, 'KEdensity': True, 'EigStats': True, 'BandEigs': True, 'DOS': True}}], '@module': 'atomate2.jdftx.io.jdftxinfile', '@class': 'JDFTXInfile'} \ No newline at end of file diff --git a/tests/jdftx/io/example_files/input-simple1.in b/tests/jdftx/io/example_files/input-simple1.in deleted file mode 100644 index a026af5f22..0000000000 --- a/tests/jdftx/io/example_files/input-simple1.in +++ /dev/null @@ -1,28 +0,0 @@ - -elec-cutoff 30 100 -#fix-electron-density jdft.$VAR -include input-simple2.in -#van-der-waals D3 - -#lcao-params 10 -spintype no-spin - -elec-n-bands 34 -converge-empty-states yes - -#elec-ex-corr gga-PBE - -dump-only -dump End State -dump End BandEigs - -lattice \ - 10 0.5 0 \ - 0 11 0 \ - 0 1 12 - -ion C 0.5 0.5 0.6 v 0.1 0.2 0.3 0 -ion C 0.5 0.5 0.9 v 0.1 0.2 0.3 0 -ion O 0.2 0.3 0.4 v 0.7 0.8 0.9 1 -ion F 0.0 0.01 0.02 v 0.99 0.99 0.99 0 -ion C 0.1 0.5 0.6 v 0.1 0.2 0.3 0 diff --git a/tests/jdftx/io/example_files/input-simple2.in b/tests/jdftx/io/example_files/input-simple2.in deleted file mode 100644 index 04bf8fc457..0000000000 --- a/tests/jdftx/io/example_files/input-simple2.in +++ /dev/null @@ -1,13 +0,0 @@ - -electronic-scf nIterations 100 verbose yes - -symmetry-matrix \ -1 0 0 \ -0 1 0 \ -0 0 1 \ -0 0 0 -symmetry-matrix \ -1 0 0 \ -0 -1 0 \ -0 1 -1 \ -0.5 0.5 0.5 diff --git a/tests/jdftx/io/example_files/jdftx.out b/tests/jdftx/io/example_files/jdftx.out deleted file mode 100644 index e71b76f1ef..0000000000 --- a/tests/jdftx/io/example_files/jdftx.out +++ /dev/null @@ -1,711 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 6a6550a) *************** - -Start date and time: Sun Jan 7 22:51:08 2024 -Executable /home/jacl0659/jdftx-gpu/jdftx/build/jdftx_gpu with command-line: -i in -Running on hosts (process indices): r103u13 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'Tesla V100-PCIE-16GB' -gpuInit: Found compatible cuda device 1 'Tesla V100-PCIE-16GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.73 -Run totals: 1 processes, 36 threads, 1 GPUs -Memory pool size: 12288 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check vector -coulomb-interaction Slab 001 -coulomb-truncation-embed 0.5 0.5 0.5 -coulomb-truncation-ion-margin 5 -davidson-band-ratio 1.1 -density-of-states Etol 1.000000e-06 Esigma 1.000000e-03 \ - Complete \ - Total \ - OrthoOrbital Pt 1 s \ - OrthoOrbital Pt 1 p \ - OrthoOrbital Pt 1 d \ - OrthoOrbital Pt 2 s \ - OrthoOrbital Pt 2 p \ - OrthoOrbital Pt 2 d \ - OrthoOrbital Pt 3 s \ - OrthoOrbital Pt 3 p \ - OrthoOrbital Pt 3 d \ - OrthoOrbital Pt 4 s \ - OrthoOrbital Pt 4 p \ - OrthoOrbital Pt 4 d \ - OrthoOrbital Pt 5 s \ - OrthoOrbital Pt 5 p \ - OrthoOrbital Pt 5 d \ - OrthoOrbital Pt 6 s \ - OrthoOrbital Pt 6 p \ - OrthoOrbital Pt 6 d \ - OrthoOrbital Pt 7 s \ - OrthoOrbital Pt 7 p \ - OrthoOrbital Pt 7 d \ - OrthoOrbital Pt 8 s \ - OrthoOrbital Pt 8 p \ - OrthoOrbital Pt 8 d \ - OrthoOrbital Pt 9 s \ - OrthoOrbital Pt 9 p \ - OrthoOrbital Pt 9 d \ - OrthoOrbital Pt 10 s \ - OrthoOrbital Pt 10 p \ - OrthoOrbital Pt 10 d \ - OrthoOrbital Pt 11 s \ - OrthoOrbital Pt 11 p \ - OrthoOrbital Pt 11 d \ - OrthoOrbital Pt 12 s \ - OrthoOrbital Pt 12 p \ - OrthoOrbital Pt 12 d \ - OrthoOrbital Pt 13 s \ - OrthoOrbital Pt 13 p \ - OrthoOrbital Pt 13 d \ - OrthoOrbital Pt 14 s \ - OrthoOrbital Pt 14 p \ - OrthoOrbital Pt 14 d \ - OrthoOrbital Pt 15 s \ - OrthoOrbital Pt 15 p \ - OrthoOrbital Pt 15 d \ - OrthoOrbital Pt 16 s \ - OrthoOrbital Pt 16 p \ - OrthoOrbital Pt 16 d -dump End IonicPositions Lattice ElecDensity KEdensity BandEigs BandProjections EigStats RhoAtom DOS Symmetries Kpoints Gvectors -dump Ionic State EigStats Ecomponents -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdft.$VAR -elec-cutoff 30 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-n-bands 174 -elec-smearing MP1 0.00367493 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 200 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 -ion-species SG15/$ID_ONCV_PBE-1.1.upf -ion-species SG15/$ID_ONCV_PBE-1.0.upf -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 6 1 -kpoint-reduce-inversion no -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 10.457499819964989 5.228749909982495 0.000000000000000 \ - 0.000000000000000 9.056460504160873 0.000000000000000 \ - 0.000000000000001 0.000000000000001 44.023042120134328 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.00367493 -pcm-variant GLSSA13 -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 -wavefunction lcao - - - ----------- Setting up symmetries ---------- - -Found 24 point-group symmetries of the bravais lattice -Found 48 space-group symmetries with basis -Applied RMS atom displacement 3.11691e-15 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 44.023 ] -unit cell volume = 4169.33 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -1.36481e-17 -7.87973e-18 0.142725 ] -Minimum fftbox size, Smin = [ 52 52 220 ] -Chosen fftbox size, S = [ 54 54 224 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.upf': - 'Pt' pseudopotential, 'PBE' functional - Generated using ONCVPSP code by D. R. Hamann - Author: Martin Schlipf and Francois Gygi Date: 150915. - 18 valence electrons, 4 orbitals, 8 projectors, 1294 radial grid points, with lMax = 3 - Transforming local potential to a uniform radial grid of dG=0.02 with 1814 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 528 points. - 5S l: 0 occupation: 2.0 eigenvalue: -3.842613 - 5P l: 1 occupation: 6.0 eigenvalue: -2.153305 - 6S l: 0 occupation: 2.0 eigenvalue: -0.238950 - 5D l: 2 occupation: 8.0 eigenvalue: -0.295663 - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 528 points. - Core radius for overlap checks: 2.59 bohrs. - Reading pulay file /home/jacl0659/jdftx-gpu/jdftx/build/pseudopotentials/SG15/Pt_ONCV_PBE-1.0.pulay ... using dE_dnG = -3.556141e-04 computed for Ecut = 30. - -Initialized 1 species with 16 total atoms. - -Folded 1 k-points by 6x6x1 to 36 k-points. - ----------- Setting up k-points, bands, fillings ---------- -Reduced to 7 k-points under symmetry. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 288.000000 nBands: 174 nStates: 7 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 32731.361 , ideal nbasis = 32722.185 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 6 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 62.745 31.3725 0 ] -[ 0 54.3388 0 ] -[ 6e-15 6e-15 44.023 ] - ----------- Setting up coulomb interaction ---------- -Setting up double-sized grid for truncated Coulomb potentials: -R = -[ 10.4575 5.22875 0 ] -[ 0 9.05646 0 ] -[ 0 0 88.0461 ] -unit cell volume = 8338.66 -G = -[ 0.600831 -0.34689 0 ] -[ 0 0.693779 0 ] -[ -6.82405e-18 -3.93986e-18 0.0713625 ] -Chosen fftbox size, S = [ 54 54 448 ] -Integer grid location selected as the embedding center: - Grid: [ 27 27 112 ] - Lattice: [ 0.5 0.5 0.5 ] - Cartesian: [ 7.84312 4.52823 22.0115 ] -Constructing Wigner-Seitz cell: 8 faces (6 quadrilaterals, 2 hexagons) -Range-separation parameter for embedded mesh potentials due to point charges: 0.559276 bohrs. -Initialized slab truncation along lattice direction 001 - ----------- Setting up 2D ewald sum ---------- -Optimum gaussian width for ewald sums = 5.805582 bohr. -Real space sums over 289 unit cells with max indices [ 8 8 0 ] -Reciprocal space sums over 81 terms with max indices [ 4 4 0 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Note: number of bands (174) exceeds available atomic orbitals (160) -Pt pseudo-atom occupations: s ( 2 0 ) p ( 6 ) d ( 10 ) - FillingsUpdate: mu: -0.792131185 nElectrons: 288.000000 -LCAOMinimize: Iter: 0 F: -1937.7109479329803889 |grad|_K: 1.325e-02 alpha: 1.000e+00 -LCAOMinimize: Step increased F by 9.247286e+00, reducing alpha to 2.915092e-02. - FillingsUpdate: mu: -0.675125274 nElectrons: 288.000000 -LCAOMinimize: Iter: 1 F: -1938.5166017809474397 |grad|_K: 6.738e-03 alpha: 2.915e-02 linmin: -1.357e-01 cgtest: 9.713e-01 t[s]: 12.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.420449352 nElectrons: 288.000000 -LCAOMinimize: Iter: 2 F: -1938.7893016002965396 |grad|_K: 3.957e-03 alpha: 6.325e-02 linmin: 4.149e-02 cgtest: -1.401e-01 t[s]: 13.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.897646e-01. - FillingsUpdate: mu: -0.151728869 nElectrons: 288.000000 -LCAOMinimize: Iter: 3 F: -1939.0833175555605976 |grad|_K: 3.359e-03 alpha: 2.440e-01 linmin: -8.229e-03 cgtest: 9.758e-01 t[s]: 15.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.278586271 nElectrons: 288.000000 -LCAOMinimize: Iter: 4 F: -1939.1396700303885154 |grad|_K: 8.048e-04 alpha: 4.222e-02 linmin: -1.171e-01 cgtest: 5.167e-01 t[s]: 17.16 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.266652e-01. - FillingsUpdate: mu: -0.278417399 nElectrons: 288.000000 -LCAOMinimize: Iter: 5 F: -1939.1575519906716636 |grad|_K: 1.575e-03 alpha: 2.878e-01 linmin: 9.043e-03 cgtest: -4.882e-02 t[s]: 19.17 - FillingsUpdate: mu: -0.218092247 nElectrons: 288.000000 -LCAOMinimize: Iter: 6 F: -1939.1745102727268204 |grad|_K: 9.510e-04 alpha: 8.734e-02 linmin: -3.596e-04 cgtest: 8.830e-01 t[s]: 20.67 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.194079166 nElectrons: 288.000000 -LCAOMinimize: Iter: 7 F: -1939.1782886178143599 |grad|_K: 1.731e-04 alpha: 4.064e-02 linmin: 1.905e-02 cgtest: -7.169e-02 t[s]: 22.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.219164e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.657491e-01. - FillingsUpdate: mu: -0.209515734 nElectrons: 288.000000 -LCAOMinimize: Iter: 8 F: -1939.1799634033013717 |grad|_K: 6.113e-05 alpha: 5.334e-01 linmin: -5.738e-03 cgtest: -1.402e-01 t[s]: 24.63 - FillingsUpdate: mu: -0.207393555 nElectrons: 288.000000 -LCAOMinimize: Iter: 9 F: -1939.1799873144989306 |grad|_K: 3.386e-05 alpha: 5.939e-02 linmin: 4.196e-03 cgtest: -1.363e-01 t[s]: 26.14 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.781716e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.345148e-01. - FillingsUpdate: mu: -0.207304570 nElectrons: 288.000000 -LCAOMinimize: Iter: 10 F: -1939.1800518620229923 |grad|_K: 1.780e-05 alpha: 5.480e-01 linmin: 2.073e-04 cgtest: 6.264e-01 t[s]: 28.66 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.207846930 nElectrons: 288.000000 -LCAOMinimize: Iter: 11 F: -1939.1800535450918233 |grad|_K: 7.538e-06 alpha: 4.955e-02 linmin: -4.901e-03 cgtest: 2.650e-02 t[s]: 30.16 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.486382e-01. -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.459146e-01. - FillingsUpdate: mu: -0.207215692 nElectrons: 288.000000 -LCAOMinimize: Iter: 12 F: -1939.1800563780366247 |grad|_K: 6.596e-07 alpha: 4.655e-01 linmin: 3.182e-03 cgtest: -2.515e-01 t[s]: 32.66 - FillingsUpdate: mu: -0.207248823 nElectrons: 288.000000 -LCAOMinimize: Iter: 13 F: -1939.1800563824849633 |grad|_K: 6.984e-07 alpha: 9.560e-02 linmin: 7.330e-06 cgtest: 6.518e-03 t[s]: 34.18 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.868080e-01. - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -LCAOMinimize: Iter: 14 F: -1939.1800564011196002 |grad|_K: 1.700e-07 alpha: 3.608e-01 linmin: 4.575e-05 cgtest: -1.041e-01 t[s]: 36.18 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - M Schlipf and F Gygi, Comput. Phys. Commun. 196, 36 (2015) - - Truncated Coulomb potentials: - R. Sundararaman and T.A. Arias, Phys. Rev. B 87, 165122 (2013) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 36.37 - - --------- Electronic minimization ----------- - FillingsUpdate: mu: -0.207269291 nElectrons: 288.000000 -ElecMinimize: Iter: 0 F: -1939.180056401115962 |grad|_K: 2.072e-04 alpha: 1.000e+00 - FillingsUpdate: mu: -0.152186728 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -1939.985678641078266 |grad|_K: 1.596e-04 alpha: 4.656e-01 linmin: -2.223e-05 t[s]: 39.36 - FillingsUpdate: mu: -0.250926305 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.637 -ElecMinimize: Iter: 2 F: -1940.177976041856937 |grad|_K: 2.489e-04 alpha: 1.840e-01 linmin: 9.352e-06 t[s]: 41.20 - FillingsUpdate: mu: -0.186854067 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.634 -ElecMinimize: Iter: 3 F: -1940.439926340323382 |grad|_K: 9.853e-05 alpha: 1.096e-01 linmin: 2.765e-05 t[s]: 43.07 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.289451e-01. - FillingsUpdate: mu: -0.144048316 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 4 F: -1940.574809136154499 |grad|_K: 8.506e-05 alpha: 3.507e-01 linmin: 1.450e-05 t[s]: 45.56 - FillingsUpdate: mu: -0.224218241 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.441 -ElecMinimize: Iter: 5 F: -1940.611162021077007 |grad|_K: 6.816e-05 alpha: 1.176e-01 linmin: -4.950e-04 t[s]: 47.45 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.527950e-01. - FillingsUpdate: mu: -0.214045568 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.617 -ElecMinimize: Iter: 6 F: -1940.679736884146678 |grad|_K: 5.112e-05 alpha: 3.496e-01 linmin: 3.207e-04 t[s]: 49.97 - FillingsUpdate: mu: -0.163955287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 7 F: -1940.706486156234405 |grad|_K: 5.671e-05 alpha: 2.613e-01 linmin: 1.774e-04 t[s]: 51.85 - FillingsUpdate: mu: -0.212653857 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.412 -ElecMinimize: Iter: 8 F: -1940.723629254583557 |grad|_K: 3.080e-05 alpha: 1.272e-01 linmin: -3.939e-04 t[s]: 53.76 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.817161e-01. - FillingsUpdate: mu: -0.235144045 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 9 F: -1940.738425170768323 |grad|_K: 3.557e-05 alpha: 3.665e-01 linmin: 4.730e-04 t[s]: 56.31 - FillingsUpdate: mu: -0.214419287 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.403 -ElecMinimize: Iter: 10 F: -1940.744553612707932 |grad|_K: 2.336e-05 alpha: 1.249e-01 linmin: -2.711e-04 t[s]: 58.23 - FillingsUpdate: mu: -0.193335314 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.363 -ElecMinimize: Iter: 11 F: -1940.749088774768325 |grad|_K: 2.543e-05 alpha: 1.982e-01 linmin: 1.593e-04 t[s]: 60.12 - FillingsUpdate: mu: -0.205999099 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.542 -ElecMinimize: Iter: 12 F: -1940.752530219534719 |grad|_K: 1.766e-05 alpha: 1.370e-01 linmin: 1.360e-05 t[s]: 62.03 - FillingsUpdate: mu: -0.221795819 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.501 -ElecMinimize: Iter: 13 F: -1940.754295704401784 |grad|_K: 1.755e-05 alpha: 1.423e-01 linmin: 2.579e-05 t[s]: 63.93 - FillingsUpdate: mu: -0.217602871 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.712 -ElecMinimize: Iter: 14 F: -1940.756307734725169 |grad|_K: 1.322e-05 alpha: 1.648e-01 linmin: 7.846e-05 t[s]: 65.84 - FillingsUpdate: mu: -0.205267496 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 15 F: -1940.757265951476711 |grad|_K: 1.447e-05 alpha: 1.393e-01 linmin: 2.959e-05 t[s]: 67.76 - FillingsUpdate: mu: -0.208506458 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.957 -ElecMinimize: Iter: 16 F: -1940.758673092602749 |grad|_K: 1.033e-05 alpha: 1.704e-01 linmin: 1.496e-04 t[s]: 69.67 - FillingsUpdate: mu: -0.216281965 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.767 -ElecMinimize: Iter: 17 F: -1940.759269121736452 |grad|_K: 1.266e-05 alpha: 1.441e-01 linmin: 3.659e-05 t[s]: 71.60 - FillingsUpdate: mu: -0.209826671 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 18 F: -1940.759956196954590 |grad|_K: 7.960e-06 alpha: 1.066e-01 linmin: 2.813e-05 t[s]: 73.52 - FillingsUpdate: mu: -0.205089289 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.798 -ElecMinimize: Iter: 19 F: -1940.760393641901828 |grad|_K: 9.735e-06 alpha: 1.761e-01 linmin: 1.074e-04 t[s]: 75.45 - FillingsUpdate: mu: -0.210169731 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 20 F: -1940.760634929008802 |grad|_K: 6.600e-06 alpha: 6.403e-02 linmin: -5.946e-05 t[s]: 77.36 - FillingsUpdate: mu: -0.213068389 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.743 -ElecMinimize: Iter: 21 F: -1940.760950690903428 |grad|_K: 8.441e-06 alpha: 1.796e-01 linmin: 4.188e-05 t[s]: 79.29 - FillingsUpdate: mu: -0.208727546 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.951 -ElecMinimize: Iter: 22 F: -1940.761121980813869 |grad|_K: 5.654e-06 alpha: 6.017e-02 linmin: -2.779e-05 t[s]: 81.20 - FillingsUpdate: mu: -0.205712628 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 23 F: -1940.761318181214847 |grad|_K: 7.564e-06 alpha: 1.517e-01 linmin: -1.614e-05 t[s]: 83.12 - FillingsUpdate: mu: -0.209409420 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.89 -ElecMinimize: Iter: 24 F: -1940.761462537986972 |grad|_K: 4.451e-06 alpha: 6.298e-02 linmin: -1.453e-07 t[s]: 85.04 - FillingsUpdate: mu: -0.212489528 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.608 -ElecMinimize: Iter: 25 F: -1940.761575556878825 |grad|_K: 6.089e-06 alpha: 1.423e-01 linmin: -3.270e-05 t[s]: 86.96 - FillingsUpdate: mu: -0.209975396 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.875 -ElecMinimize: Iter: 26 F: -1940.761700790010309 |grad|_K: 3.805e-06 alpha: 8.482e-02 linmin: 4.278e-06 t[s]: 88.88 - FillingsUpdate: mu: -0.207101788 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.651 -ElecMinimize: Iter: 27 F: -1940.761784623092808 |grad|_K: 4.911e-06 alpha: 1.445e-01 linmin: -4.422e-05 t[s]: 90.79 - FillingsUpdate: mu: -0.209322803 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 28 F: -1940.761879990124498 |grad|_K: 3.068e-06 alpha: 9.834e-02 linmin: -7.389e-06 t[s]: 92.72 - FillingsUpdate: mu: -0.211608497 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.742 -ElecMinimize: Iter: 29 F: -1940.761944122090426 |grad|_K: 4.241e-06 alpha: 1.700e-01 linmin: -2.007e-05 t[s]: 94.65 - FillingsUpdate: mu: -0.209466362 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.923 -ElecMinimize: Iter: 30 F: -1940.761998382779439 |grad|_K: 2.638e-06 alpha: 7.529e-02 linmin: -2.423e-06 t[s]: 96.58 - FillingsUpdate: mu: -0.208099561 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.74 -ElecMinimize: Iter: 31 F: -1940.762052907650286 |grad|_K: 3.239e-06 alpha: 1.961e-01 linmin: 7.368e-07 t[s]: 98.51 - FillingsUpdate: mu: -0.210008447 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 32 F: -1940.762082805471209 |grad|_K: 2.191e-06 alpha: 7.131e-02 linmin: -3.892e-06 t[s]: 100.44 - FillingsUpdate: mu: -0.210807833 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 33 F: -1940.762119798590220 |grad|_K: 2.505e-06 alpha: 1.931e-01 linmin: 1.525e-05 t[s]: 102.35 - FillingsUpdate: mu: -0.209214023 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.682 -ElecMinimize: Iter: 34 F: -1940.762140066281290 |grad|_K: 1.782e-06 alpha: 8.092e-02 linmin: -9.506e-06 t[s]: 104.27 - FillingsUpdate: mu: -0.208409479 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.534 -ElecMinimize: Iter: 35 F: -1940.762163679334890 |grad|_K: 2.074e-06 alpha: 1.860e-01 linmin: 1.605e-05 t[s]: 106.20 - FillingsUpdate: mu: -0.209674315 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.695 -ElecMinimize: Iter: 36 F: -1940.762177991269027 |grad|_K: 1.380e-06 alpha: 8.324e-02 linmin: -1.186e-05 t[s]: 108.13 - FillingsUpdate: mu: -0.210600993 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.509 -ElecMinimize: Iter: 37 F: -1940.762191810166087 |grad|_K: 1.826e-06 alpha: 1.815e-01 linmin: 1.390e-05 t[s]: 110.06 - FillingsUpdate: mu: -0.209674154 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.807 -ElecMinimize: Iter: 38 F: -1940.762203665405877 |grad|_K: 1.172e-06 alpha: 8.908e-02 linmin: -7.194e-06 t[s]: 111.98 - FillingsUpdate: mu: -0.208737370 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.595 -ElecMinimize: Iter: 39 F: -1940.762212032608659 |grad|_K: 1.546e-06 alpha: 1.522e-01 linmin: 4.889e-06 t[s]: 113.91 - FillingsUpdate: mu: -0.209334292 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.995 -ElecMinimize: Iter: 40 F: -1940.762221253729422 |grad|_K: 1.021e-06 alpha: 9.661e-02 linmin: -1.694e-06 t[s]: 115.84 - FillingsUpdate: mu: -0.210108837 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.75 -ElecMinimize: Iter: 41 F: -1940.762227286481902 |grad|_K: 1.358e-06 alpha: 1.449e-01 linmin: 2.781e-06 t[s]: 117.76 - FillingsUpdate: mu: -0.209524873 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.16 -ElecMinimize: Iter: 42 F: -1940.762233714558761 |grad|_K: 8.385e-07 alpha: 8.727e-02 linmin: -1.334e-06 t[s]: 119.68 - FillingsUpdate: mu: -0.208970207 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.827 -ElecMinimize: Iter: 43 F: -1940.762238292292068 |grad|_K: 1.169e-06 alpha: 1.629e-01 linmin: -1.002e-06 t[s]: 121.60 - FillingsUpdate: mu: -0.209563444 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.999 -ElecMinimize: Iter: 44 F: -1940.762241915617778 |grad|_K: 7.436e-07 alpha: 6.631e-02 linmin: -9.391e-07 t[s]: 123.51 - FillingsUpdate: mu: -0.209903464 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.777 -ElecMinimize: Iter: 45 F: -1940.762245769206856 |grad|_K: 9.005e-07 alpha: 1.742e-01 linmin: -4.989e-06 t[s]: 125.42 - FillingsUpdate: mu: -0.209395204 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.838 -ElecMinimize: Iter: 46 F: -1940.762247845697857 |grad|_K: 5.927e-07 alpha: 6.407e-02 linmin: 2.349e-06 t[s]: 127.35 - FillingsUpdate: mu: -0.209144862 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.684 -ElecMinimize: Iter: 47 F: -1940.762250374957375 |grad|_K: 7.199e-07 alpha: 1.801e-01 linmin: -6.858e-06 t[s]: 129.28 - FillingsUpdate: mu: -0.209576293 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.752 -ElecMinimize: Iter: 48 F: -1940.762251913096861 |grad|_K: 5.011e-07 alpha: 7.416e-02 linmin: 9.502e-07 t[s]: 131.21 - FillingsUpdate: mu: -0.209828814 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.578 -ElecMinimize: Iter: 49 F: -1940.762253664519449 |grad|_K: 6.105e-07 alpha: 1.745e-01 linmin: -3.463e-06 t[s]: 133.14 - FillingsUpdate: mu: -0.209482303 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.747 -ElecMinimize: Iter: 50 F: -1940.762254840452442 |grad|_K: 4.033e-07 alpha: 7.891e-02 linmin: 5.265e-07 t[s]: 135.07 - FillingsUpdate: mu: -0.209210227 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 51 F: -1940.762255959949243 |grad|_K: 5.325e-07 alpha: 1.723e-01 linmin: -1.225e-06 t[s]: 137.00 - FillingsUpdate: mu: -0.209473422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.862 -ElecMinimize: Iter: 52 F: -1940.762256928298939 |grad|_K: 3.358e-07 alpha: 8.542e-02 linmin: -4.272e-07 t[s]: 138.93 - FillingsUpdate: mu: -0.209728377 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.635 -ElecMinimize: Iter: 53 F: -1940.762257620093806 |grad|_K: 4.515e-07 alpha: 1.535e-01 linmin: 4.338e-07 t[s]: 140.85 - FillingsUpdate: mu: -0.209534723 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 54 F: -1940.762258351774108 |grad|_K: 2.870e-07 alpha: 8.984e-02 linmin: -7.825e-07 t[s]: 142.77 - FillingsUpdate: mu: -0.209319858 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.751 -ElecMinimize: Iter: 55 F: -1940.762258845049473 |grad|_K: 3.920e-07 alpha: 1.498e-01 linmin: 8.267e-08 t[s]: 144.70 - FillingsUpdate: mu: -0.209496811 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 56 F: -1940.762259334723467 |grad|_K: 2.421e-07 alpha: 7.968e-02 linmin: -1.168e-06 t[s]: 146.62 - FillingsUpdate: mu: -0.209649422 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.814 -ElecMinimize: Iter: 57 F: -1940.762259724427622 |grad|_K: 3.290e-07 alpha: 1.663e-01 linmin: -1.551e-08 t[s]: 148.55 - FillingsUpdate: mu: -0.209479487 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.949 -ElecMinimize: Iter: 58 F: -1940.762260008977364 |grad|_K: 2.057e-07 alpha: 6.574e-02 linmin: -1.349e-06 t[s]: 150.46 - FillingsUpdate: mu: -0.209374736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.737 -ElecMinimize: Iter: 59 F: -1940.762260302354207 |grad|_K: 2.587e-07 alpha: 1.735e-01 linmin: 3.000e-06 t[s]: 152.39 - FillingsUpdate: mu: -0.209518991 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.842 -ElecMinimize: Iter: 60 F: -1940.762260481677004 |grad|_K: 1.675e-07 alpha: 6.716e-02 linmin: -1.030e-06 t[s]: 154.32 - FillingsUpdate: mu: -0.209609494 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.647 -ElecMinimize: Iter: 61 F: -1940.762260674564914 |grad|_K: 2.124e-07 alpha: 1.723e-01 linmin: 3.768e-06 t[s]: 156.25 - FillingsUpdate: mu: -0.209493569 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.817 -ElecMinimize: Iter: 62 F: -1940.762260807887742 |grad|_K: 1.411e-07 alpha: 7.414e-02 linmin: -2.935e-07 t[s]: 158.18 - FillingsUpdate: mu: -0.209402768 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.596 -ElecMinimize: Iter: 63 F: -1940.762260942062085 |grad|_K: 1.884e-07 alpha: 1.688e-01 linmin: 1.743e-06 t[s]: 160.11 - FillingsUpdate: mu: -0.209495515 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.915 -ElecMinimize: Iter: 64 F: -1940.762261051678706 |grad|_K: 1.156e-07 alpha: 7.732e-02 linmin: -2.242e-07 t[s]: 162.03 - FillingsUpdate: mu: -0.209579736 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 0.656 -ElecMinimize: Iter: 65 F: -1940.762261132905678 |grad|_K: 1.595e-07 alpha: 1.522e-01 linmin: 6.715e-07 t[s]: 163.95 - FillingsUpdate: mu: -0.209508905 nElectrons: 288.000000 - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 66 F: -1940.762261217305650 |grad|_K: 1.006e-07 alpha: 8.313e-02 linmin: -4.182e-07 t[s]: 165.87 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.909e-03 - -# Ionic positions in lattice coordinates: -ion Pt 0.166666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.166666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.166666666666667 0.353103309628929 1 -ion Pt 0.666666666666667 0.666666666666667 0.353103309628929 1 -ion Pt 0.333333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.333333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.333333333333333 0.451694615621590 1 -ion Pt 0.833333333333334 0.833333333333333 0.451694615621590 1 -ion Pt 0.000000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.000000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.000000000000000 0.548305384378410 1 -ion Pt 0.500000000000000 0.500000000000000 0.548305384378410 1 -ion Pt 0.166666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.166666666666667 0.666666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.166666666666667 0.646896690371071 1 -ion Pt 0.666666666666667 0.666666666666667 0.646896690371071 1 - -# Forces in Lattice coordinates: -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 0.000000000000000 -0.255492416865963 1 -force Pt -0.000000000000000 -0.000000000000000 -0.255492416865963 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 0.000000000000000 -0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 -0.126402551783927 1 -force Pt -0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 -0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.126402551783927 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 -force Pt -0.000000000000000 -0.000000000000000 0.255492416867784 1 -force Pt -0.000000000000000 0.000000000000000 0.255492416867784 1 -force Pt 0.000000000000000 0.000000000000000 0.255492416867783 1 - -# Energy components: - Eewald = -16901.4696647211094387 - EH = -15284.4385436602351547 - Eloc = 29663.3545152997867262 - Enl = 174.1667582919756114 - Epulay = 0.0000125227478554 - Exc = -185.5577583222759870 - KE = 593.1822417205943339 -------------------------------------- - Etot = -1940.7624388685162558 - TS = -0.0001776512106456 -------------------------------------- - F = -1940.7622612173056496 - - -Dumping 'jdft.fillings' ... done -Dumping 'jdft.wfns' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.Ecomponents' ... done -IonicMinimize: Iter: 0 F: -1940.762261217305650 |grad|_K: 2.643e-03 t[s]: 172.27 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state Pt +0.129 +0.129 +0.129 +0.129 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.226 +0.129 +0.129 +0.129 +0.129 - - -Dumping 'jdft.ionpos' ... done -Dumping 'jdft.lattice' ... done -Dumping 'jdft.n' ... done -Dumping 'jdft.tau' ... done -Dumping 'jdft.eigenvals' ... done -Dumping 'jdft.bandProjections' ... done -Dumping 'jdft.eigStats' ... - eMin: -3.836283 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - HOMO: -0.212435 at state 5 ( [ +0.166667 +0.500000 +0.000000 ] spin 0 ) - mu : -0.209509 - LUMO: -0.209424 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) - eMax: +0.113409 at state 6 ( [ +0.333333 -0.333333 +0.000000 ] spin 0 ) - HOMO-LUMO gap: +0.003011 - Optical gap : +0.004303 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 0 ) -Dumping 'jdft.sym' ... done -Dumping 'jdft.kPts' ... done -Dumping 'jdft.kMap' ... done -Dumping 'jdft.Gvectors' ... done -Dumping 'jdft.dos' ... done. -End date and time: Sun Jan 7 22:54:02 2024 (Duration: 0-0:02:53.72) -Done! - -PROFILER: ColumnBundle::randomize 0.056978 +/- 0.004768 s, 7 calls, 0.398845 s total -PROFILER: diagouterI 0.023671 +/- 0.000051 s, 1246 calls, 29.494554 s total -PROFILER: EdensityAndVscloc 0.003957 +/- 0.000014 s, 176 calls, 0.696472 s total -PROFILER: EnlAndGrad 0.003162 +/- 0.000079 s, 1064 calls, 3.364196 s total -PROFILER: ExCorrCommunication 0.000005 +/- 0.000007 s, 528 calls, 0.002818 s total -PROFILER: ExCorrFunctional 0.000207 +/- 0.000002 s, 176 calls, 0.036435 s total -PROFILER: ExCorrTotal 0.001307 +/- 0.000006 s, 176 calls, 0.230096 s total -PROFILER: Idag_DiagV_I 0.037318 +/- 0.011580 s, 686 calls, 25.600101 s total -PROFILER: inv(matrix) 0.001137 +/- 0.000012 s, 945 calls, 1.074487 s total -PROFILER: matrix::diagonalize 0.006702 +/- 0.002584 s, 2137 calls, 14.322202 s total -PROFILER: matrix::set 0.000010 +/- 0.000014 s, 17994 calls, 0.181692 s total -PROFILER: orthoMatrix(matrix) 0.000669 +/- 0.000094 s, 1050 calls, 0.702499 s total -PROFILER: RadialFunctionR::transform 0.003880 +/- 0.002727 s, 18 calls, 0.069842 s total -PROFILER: reduceKmesh 0.000700 +/- 0.000000 s, 1 calls, 0.000700 s total -PROFILER: WavefunctionDrag 0.122993 +/- 0.000000 s, 1 calls, 0.122993 s total -PROFILER: Y*M 0.001580 +/- 0.000773 s, 4997 calls, 7.897318 s total -PROFILER: Y1^Y2 0.002081 +/- 0.001240 s, 3500 calls, 7.283273 s total - -MEMUSAGE: ColumnBundle 2.625438 GB -MEMUSAGE: complexScalarField 0.019466 GB -MEMUSAGE: complexScalarFieldTilde 0.009733 GB -MEMUSAGE: IndexArrays 0.016381 GB -MEMUSAGE: matrix 0.044498 GB -MEMUSAGE: misc 0.046739 GB -MEMUSAGE: RealKernel 0.002455 GB -MEMUSAGE: ScalarField 0.048666 GB -MEMUSAGE: ScalarFieldTilde 0.053924 GB -MEMUSAGE: Total 2.761955 GB diff --git a/tests/jdftx/io/example_files/latticeminimize.out b/tests/jdftx/io/example_files/latticeminimize.out deleted file mode 100644 index 6bb76b0bb0..0000000000 --- a/tests/jdftx/io/example_files/latticeminimize.out +++ /dev/null @@ -1,6576 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:32:22 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.41 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.87 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 26.45 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 29.01 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 32.33 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.88 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 37.44 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.99 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.55 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 48.04 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 51.20 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 54.37 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.53 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.69 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.85 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 67.02 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 70.21 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 73.41 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.59 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.75 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.92 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 86.08 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 89.24 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.41 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.60 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 112.28 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.53 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.69 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.74 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 138.05 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.21 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.37 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.54 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.70 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.86 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.79 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.03 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.22 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.95 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 177.14 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 180.30 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.46 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.55 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.80 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.96 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 206.12 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.28 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.47 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.63 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.79 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.98 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.89 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.17 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.34 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.53 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.70 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.85 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.02 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.19 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.38 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.26 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.43 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.61 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.77 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 282.93 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.10 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.26 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.16 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.64 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 309.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 316.72 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:37:40 2024 (Duration: 0-0:05:18.31) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000123 s, 290 calls, 0.101758 s total -PROFILER: augmentDensityGridGrad 0.017936 +/- 0.043479 s, 170 calls, 3.049134 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000153 s, 48720 calls, 17.545510 s total -PROFILER: augmentDensitySphericalGrad 0.000402 +/- 0.000165 s, 35370 calls, 14.232360 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000175 s, 104340 calls, 24.299823 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.873528 s total -PROFILER: ColumnBundle::randomize 0.000245 +/- 0.000006 s, 168 calls, 0.041129 s total -PROFILER: diagouterI 0.001113 +/- 0.000215 s, 24864 calls, 27.668624 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000010 s, 146 calls, 0.152239 s total -PROFILER: EnlAndGrad 0.000673 +/- 0.000109 s, 52506 calls, 35.348793 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002969 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000100 s, 187 calls, 0.011060 s total -PROFILER: ExCorrTotal 0.000754 +/- 0.000388 s, 187 calls, 0.141084 s total -PROFILER: Idag_DiagV_I 0.002102 +/- 0.000494 s, 16341 calls, 34.356347 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000068 s, 22512 calls, 4.993595 s total -PROFILER: matrix::diagonalize 0.001034 +/- 0.000720 s, 40533 calls, 41.908789 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 368034 calls, 3.171425 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000605 s, 24909 calls, 5.083698 s total -PROFILER: RadialFunctionR::transform 0.001742 +/- 0.000345 s, 98 calls, 0.170707 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202790 +/- 0.012462 s, 25 calls, 5.069748 s total -PROFILER: WavefunctionDrag 0.561112 +/- 0.110878 s, 8 calls, 4.488899 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.650482 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000112 s, 191040 calls, 5.342118 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:37:49 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.35 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.71 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.25 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.53 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.11 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.42 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.59 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.75 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.93 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.08 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.24 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.44 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.59 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.75 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.90 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.08 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.41 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.56 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.72 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.87 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.61 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.88 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.03 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.11 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.34 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.55 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.16 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.19 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:40:30 2024 (Duration: 0-0:02:41.76) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048451 s total -PROFILER: augmentDensityGridGrad 0.014737 +/- 0.010700 s, 80 calls, 1.178961 s total -PROFILER: augmentDensitySpherical 0.000360 +/- 0.000152 s, 23184 calls, 8.335056 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000164 s, 17628 calls, 7.136331 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000094 s, 45672 calls, 10.657042 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.431694 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040772 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.234658 s total -PROFILER: EdensityAndVscloc 0.001044 +/- 0.000012 s, 70 calls, 0.073061 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000106 s, 23340 calls, 15.636454 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001427 s total -PROFILER: ExCorrFunctional 0.000067 +/- 0.000141 s, 91 calls, 0.006067 s total -PROFILER: ExCorrTotal 0.000751 +/- 0.000284 s, 91 calls, 0.068343 s total -PROFILER: Idag_DiagV_I 0.002094 +/- 0.000695 s, 8142 calls, 17.049887 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.060106 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.525059 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.532011 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000085 s, 10998 calls, 2.222153 s total -PROFILER: RadialFunctionR::transform 0.001810 +/- 0.000346 s, 98 calls, 0.177351 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201737 +/- 0.009977 s, 13 calls, 2.622583 s total -PROFILER: WavefunctionDrag 0.496997 +/- 0.128401 s, 4 calls, 1.987989 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.108487 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000030 s, 87480 calls, 2.547918 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:40:38 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098255 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723575982056161 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056493 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530538864675293 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.745e-02 cgtest: 1.239e-01 t[s]: 23.27 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714429864 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554292085818759 |grad|_K: 2.348e-05 alpha: 5.587e-01 linmin: 1.041e-02 cgtest: -5.097e-02 t[s]: 25.84 - FillingsUpdate: mu: +0.714404660 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554523979421390 |grad|_K: 1.075e-05 alpha: 1.044e-01 linmin: -1.289e-02 cgtest: 7.655e-02 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.131097e-01. - FillingsUpdate: mu: +0.714597344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554752727001414 |grad|_K: 4.197e-06 alpha: 4.865e-01 linmin: 6.704e-04 cgtest: -1.025e-01 t[s]: 31.77 - FillingsUpdate: mu: +0.714566302 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554774124061396 |grad|_K: 3.374e-06 alpha: 3.041e-01 linmin: -1.112e-05 cgtest: 4.990e-03 t[s]: 34.34 - FillingsUpdate: mu: +0.714551560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554779472727546 |grad|_K: 4.495e-07 alpha: 1.174e-01 linmin: -4.248e-04 cgtest: -2.616e-03 t[s]: 36.91 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.523259e-01. - FillingsUpdate: mu: +0.714547304 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554779804595057 |grad|_K: 3.806e-07 alpha: 4.105e-01 linmin: -3.217e-05 cgtest: -1.422e-04 t[s]: 40.21 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.58 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714547305 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477980459534 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030083 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331022670774 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.880e-05 t[s]: 45.71 - FillingsUpdate: mu: +0.705009447 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245088600646 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.203e-05 t[s]: 48.90 - FillingsUpdate: mu: +0.704875928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.829 -ElecMinimize: Iter: 3 F: -246.530491820472321 |grad|_K: 9.091e-06 alpha: 4.939e-01 linmin: 2.913e-04 t[s]: 52.13 - FillingsUpdate: mu: +0.704564208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.47 -ElecMinimize: Iter: 4 F: -246.530683980007097 |grad|_K: 5.146e-06 alpha: 1.258e-01 linmin: -6.526e-04 t[s]: 55.33 - FillingsUpdate: mu: +0.704491596 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864932490857 |grad|_K: 3.216e-06 alpha: 3.727e-01 linmin: 2.709e-04 t[s]: 58.52 - FillingsUpdate: mu: +0.704464932 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928868243791 |grad|_K: 2.730e-06 alpha: 3.418e-01 linmin: 1.239e-04 t[s]: 61.74 - FillingsUpdate: mu: +0.704421336 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.358 -ElecMinimize: Iter: 7 F: -246.530969755348167 |grad|_K: 1.594e-06 alpha: 3.027e-01 linmin: 6.742e-05 t[s]: 64.94 - FillingsUpdate: mu: +0.704426644 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.296 -ElecMinimize: Iter: 8 F: -246.530990787806587 |grad|_K: 1.260e-06 alpha: 4.560e-01 linmin: 6.001e-05 t[s]: 68.17 - FillingsUpdate: mu: +0.704414355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 9 F: -246.531001755022118 |grad|_K: 7.915e-07 alpha: 3.808e-01 linmin: 2.026e-06 t[s]: 71.37 - FillingsUpdate: mu: +0.704411103 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 10 F: -246.531007432062211 |grad|_K: 5.545e-07 alpha: 4.991e-01 linmin: -1.254e-05 t[s]: 74.57 - FillingsUpdate: mu: +0.704406875 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.225 -ElecMinimize: Iter: 11 F: -246.531010009199093 |grad|_K: 3.957e-07 alpha: 4.615e-01 linmin: -9.874e-06 t[s]: 77.76 - FillingsUpdate: mu: +0.704403053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.251 -ElecMinimize: Iter: 12 F: -246.531011448848801 |grad|_K: 2.613e-07 alpha: 5.063e-01 linmin: -6.962e-06 t[s]: 80.99 - FillingsUpdate: mu: +0.704402584 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 13 F: -246.531012056297442 |grad|_K: 1.930e-07 alpha: 4.901e-01 linmin: -3.261e-06 t[s]: 84.18 - FillingsUpdate: mu: +0.704403911 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 14 F: -246.531012406255911 |grad|_K: 1.305e-07 alpha: 5.177e-01 linmin: -1.888e-06 t[s]: 87.38 - FillingsUpdate: mu: +0.704405528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.24 -ElecMinimize: Iter: 15 F: -246.531012567961284 |grad|_K: 9.529e-08 alpha: 5.231e-01 linmin: 5.254e-07 t[s]: 90.58 - FillingsUpdate: mu: +0.704406062 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.227 -ElecMinimize: Iter: 16 F: -246.531012645562186 |grad|_K: 6.060e-08 alpha: 4.707e-01 linmin: 1.647e-06 t[s]: 93.79 - FillingsUpdate: mu: +0.704405664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 17 F: -246.531012680985981 |grad|_K: 4.200e-08 alpha: 5.313e-01 linmin: -1.153e-06 t[s]: 97.02 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.252e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00965e-06 -5.05844e-09 -6.45052e-10 ] -[ -5.05844e-09 1.50167e-06 1.80343e-09 ] -[ -6.45052e-10 1.80343e-09 3.63613e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387794000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803973999999999 4.427302000000000 1 -ion Ta 3.088623000000000 10.577310999999998 1.472876000000000 1 -ion Ta -0.000073000000000 13.993287999999996 4.424510999999999 1 -ion B -0.000041000000000 7.226097999999999 1.473981000000000 1 -ion B 3.088684000000001 0.965511000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415727999999998 1.471231000000000 1 -ion B 0.000001000000000 9.155027999999998 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000266200831 -0.000024817090014 0.000000515254774 1 -force Ta 0.000000451474215 -0.000066045379781 -0.000000505965430 1 -force Ta 0.000000222106482 0.000023518671209 0.000000339537087 1 -force Ta -0.000000372689739 0.000067396532729 -0.000000535065230 1 -force B 0.000000000018685 -0.000016999113451 -0.000000725096304 1 -force B 0.000000000089181 0.000010363745084 0.000001024576714 1 -force B 0.000000563321028 -0.000013185109126 -0.000001044661817 1 -force B -0.000000574721566 0.000020250944631 0.000000467978667 1 - -# Energy components: - Eewald = -214.7218140470664878 - EH = 28.5719961571363683 - Eloc = -40.0422816065842255 - Enl = -69.0116182477997597 - EvdW = -0.1193984275041179 - Exc = -90.7880416330360873 - Exc_core = 50.3731920977531473 - KE = 89.2072752081214304 -------------------------------------- - Etot = -246.5306904989797090 - TS = 0.0003221820062828 -------------------------------------- - F = -246.5310126809859810 - -LatticeMinimize: Iter: 0 F: -246.531012680985981 |grad|_K: 2.083e-04 t[s]: 110.71 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403222 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012672762159 |grad|_K: 1.163e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403149 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.482 -ElecMinimize: Iter: 1 F: -246.531012741736447 |grad|_K: 1.781e-08 alpha: 2.807e-01 linmin: -6.151e-06 t[s]: 117.01 - FillingsUpdate: mu: +0.704403354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.536 -ElecMinimize: Iter: 2 F: -246.531012745196534 |grad|_K: 1.086e-08 alpha: 6.024e-01 linmin: 2.567e-05 t[s]: 120.19 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.344e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.23038e-05 5.30331e-05 ] -[ 1.02631e-05 16.379 0.00198389 ] -[ 4.00334e-05 -0.00554623 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69267e-05 4.26059e-08 5.4331e-09 ] -[ 4.26059e-08 -1.26481e-05 -1.51898e-08 ] -[ 5.4331e-09 -1.51898e-08 -3.06262e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.72399e-06 -2.6207e-09 1.0734e-09 ] -[ -2.6207e-09 1.34129e-06 4.43056e-09 ] -[ 1.0734e-09 4.43056e-09 3.64521e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031841161909 2.387738899274964 1.475622017635725 1 -ion Ta 3.088663000016083 5.803834549963591 4.427287921454370 1 -ion Ta 3.088675958189042 10.577200783957696 1.472871742723397 1 -ion Ta -0.000072756617882 13.993178279100887 4.424496759725079 1 -ion B -0.000040687717953 7.225989521661499 1.473975708832981 1 -ion B 3.088736343741031 0.965509155624267 4.428933520451493 1 -ion B 3.088602504291469 15.415519883721172 1.471225290072223 1 -ion B 0.000000836467880 9.154932329043771 4.426142831221303 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000113443207 -0.000009385237180 0.000000417225496 1 -force Ta 0.000000244248323 0.000003074262908 -0.000000307807742 1 -force Ta 0.000000052374902 0.000006496251403 0.000000111543555 1 -force Ta -0.000000033971613 -0.000000437627811 -0.000000402487490 1 -force B -0.000000066538222 -0.000024392591877 -0.000000511955806 1 -force B 0.000000010742381 0.000018141959634 0.000000704717162 1 -force B 0.000000073439108 -0.000023997857963 -0.000000713370508 1 -force B -0.000000135415601 0.000030436183407 0.000000606166842 1 - -# Energy components: - Eewald = -214.7216898800857336 - EH = 28.5720246970213658 - Eloc = -40.0424125527360886 - Enl = -69.0116613015474059 - EvdW = -0.1193984352710888 - Exc = -90.7880343709147866 - Exc_core = 50.3731921006565670 - KE = 89.2072892570580933 -------------------------------------- - Etot = -246.5306904858190364 - TS = 0.0003222593774852 -------------------------------------- - F = -246.5310127451965343 - -LatticeMinimize: Iter: 1 F: -246.531012745196534 |grad|_K: 1.651e-04 alpha: 1.000e+00 linmin: -2.107e-01 t[s]: 127.19 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012784511631 |grad|_K: 4.716e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.432 -ElecMinimize: Iter: 1 F: -246.531012790520293 |grad|_K: 1.408e-08 alpha: 1.488e-01 linmin: -5.293e-06 t[s]: 133.48 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.463186e-01. - FillingsUpdate: mu: +0.704401671 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 2 F: -246.531012793969779 |grad|_K: 1.091e-08 alpha: 9.587e-01 linmin: -8.500e-06 t[s]: 137.73 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.121e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08714 gdotd/gdotd0: 0.995726 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399938 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012818123031 |grad|_K: 7.550e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399927 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.476 -ElecMinimize: Iter: 1 F: -246.531012833051875 |grad|_K: 1.360e-08 alpha: 1.442e-01 linmin: -4.768e-05 t[s]: 150.40 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.326935e-01. - FillingsUpdate: mu: +0.704400133 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.402 -ElecMinimize: Iter: 2 F: -246.531012836138160 |grad|_K: 1.374e-08 alpha: 9.189e-01 linmin: 1.458e-04 t[s]: 154.65 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.224e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.94959 (E-E0)/|gdotd0|: -2.02706 gdotd/gdotd0: 0.913613 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012833496277 |grad|_K: 1.278e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397405 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.398 -ElecMinimize: Iter: 1 F: -246.531012885292057 |grad|_K: 1.912e-08 alpha: 1.746e-01 linmin: 3.225e-06 t[s]: 167.44 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.238811e-01. - FillingsUpdate: mu: +0.704397780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.794e-08 alpha: 8.634e-01 linmin: -3.022e-04 t[s]: 171.68 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.660e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.141 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17788 -9.01146e-05 5.27979e-05 ] -[ 1.10908e-05 16.3779 0.00198263 ] -[ 3.9782e-05 -0.00554927 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 9.81966e-05 1.7671e-07 -3.51661e-08 ] -[ 1.76707e-07 -7.55464e-05 -2.06309e-07 ] -[ -3.51674e-08 -2.06308e-07 -1.99222e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.24268e-06 -3.48519e-10 -8.31675e-11 ] -[ -3.48519e-10 8.84741e-07 2.56347e-09 ] -[ -8.31675e-11 2.56347e-09 3.82394e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031364274871 2.387527221568252 1.475599130603148 1 -ion Ta 3.088916060131611 5.803442677135045 4.427210324242592 1 -ion Ta 3.088928701965270 10.576581960054787 1.472845613791235 1 -ion Ta -0.000071485290487 13.992337340399775 4.424417290812241 1 -ion B -0.000040126649185 7.225405382758375 1.473946626269852 1 -ion B 3.088987341833553 0.965542772529612 4.428862706078708 1 -ion B 3.088856207135077 15.414425354213542 1.471193382993221 1 -ion B 0.000000844676210 9.154516445494776 4.426069796038099 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000055781179 0.000017760376729 0.000000361636596 1 -force Ta 0.000000026976392 -0.000062884510981 -0.000000247787136 1 -force Ta -0.000000059322709 0.000003977542731 0.000000270907676 1 -force Ta 0.000000061910033 0.000040276699043 -0.000000387216110 1 -force B 0.000000072390359 -0.000029798895842 -0.000000351223176 1 -force B -0.000000031387175 0.000031700277010 0.000000469458753 1 -force B 0.000000044083306 -0.000031116243454 -0.000000483179074 1 -force B -0.000000011657485 0.000029786323842 0.000000316939952 1 - -# Energy components: - Eewald = -214.7214053684233193 - EH = 28.5722945818389888 - Eloc = -40.0429311051848984 - Enl = -69.0116809815140186 - EvdW = -0.1193990991094699 - Exc = -90.7880224653361978 - Exc_core = 50.3731921286497411 - KE = 89.2072622415116001 -------------------------------------- - Etot = -246.5306900675675479 - TS = 0.0003228234624111 -------------------------------------- - F = -246.5310128910299454 - -LatticeMinimize: Iter: 2 F: -246.531012891029945 |grad|_K: 1.487e-04 alpha: 3.374e+00 linmin: -4.156e-01 t[s]: 178.61 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704248 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949514 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000424 - Optical gap : +0.011971 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:43:38 2024 (Duration: 0-0:03:00.19) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 150 calls, 0.052855 s total -PROFILER: augmentDensityGridGrad 0.014518 +/- 0.011018 s, 88 calls, 1.277555 s total -PROFILER: augmentDensitySpherical 0.000366 +/- 0.000154 s, 25200 calls, 9.213986 s total -PROFILER: augmentDensitySphericalGrad 0.000411 +/- 0.000165 s, 19624 calls, 8.057467 s total -PROFILER: augmentOverlap 0.000234 +/- 0.000094 s, 51344 calls, 12.038524 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31048 calls, 0.476831 s total -PROFILER: ColumnBundle::randomize 0.000243 +/- 0.000004 s, 168 calls, 0.040764 s total -PROFILER: diagouterI 0.001183 +/- 0.000273 s, 13104 calls, 15.504073 s total -PROFILER: EdensityAndVscloc 0.001058 +/- 0.000012 s, 76 calls, 0.080390 s total -PROFILER: EnlAndGrad 0.000678 +/- 0.000111 s, 26344 calls, 17.851518 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 553 calls, 0.001591 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000130 s, 102 calls, 0.006567 s total -PROFILER: ExCorrTotal 0.000753 +/- 0.000280 s, 102 calls, 0.076822 s total -PROFILER: Idag_DiagV_I 0.002106 +/- 0.000676 s, 8972 calls, 18.897621 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000040 s, 10416 calls, 2.343441 s total -PROFILER: matrix::diagonalize 0.001098 +/- 0.000315 s, 21236 calls, 23.311408 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 196554 calls, 1.724202 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000082 s, 12332 calls, 2.487781 s total -PROFILER: RadialFunctionR::transform 0.001829 +/- 0.000308 s, 98 calls, 0.179215 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202436 +/- 0.010488 s, 16 calls, 3.238969 s total -PROFILER: WavefunctionDrag 0.468320 +/- 0.131446 s, 5 calls, 2.341601 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 122475 calls, 2.361709 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000028 s, 99832 calls, 2.893737 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:43:47 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.45 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.26 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.85 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.41 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.72 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.29 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.85 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.45 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 42.02 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.38 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.47 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.65 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.83 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 57.00 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 60.21 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 63.39 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.56 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.74 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.92 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 76.12 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 79.30 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 82.47 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 85.66 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.84 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 92.02 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 95.19 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 98.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.92 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 118.24 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 121.43 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 124.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 131.54 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 137.85 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 141.04 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 144.22 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 147.44 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 150.63 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 153.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 160.76 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 167.11 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 170.30 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 173.49 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 176.71 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 179.90 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 183.09 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 186.27 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 193.21 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 199.49 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 202.70 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 205.89 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 209.11 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 212.29 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 215.48 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 218.66 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 221.85 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 228.77 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 235.06 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 238.25 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 241.47 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 244.66 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 247.87 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 251.06 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 254.25 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 257.43 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 270.38 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 273.56 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 276.74 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 279.94 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 283.13 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 286.31 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 289.50 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 296.43 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 302.74 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 306.99 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 310.18 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 317.12 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:49:06 2024 (Duration: 0-0:05:18.70) -Done! - -PROFILER: augmentDensityGrid 0.000352 +/- 0.000124 s, 290 calls, 0.102146 s total -PROFILER: augmentDensityGridGrad 0.013958 +/- 0.009362 s, 170 calls, 2.372822 s total -PROFILER: augmentDensitySpherical 0.000362 +/- 0.000152 s, 48720 calls, 17.646429 s total -PROFILER: augmentDensitySphericalGrad 0.000409 +/- 0.000163 s, 35370 calls, 14.456944 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000089 s, 104340 calls, 24.349186 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.881653 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000006 s, 168 calls, 0.041020 s total -PROFILER: diagouterI 0.001120 +/- 0.000216 s, 24864 calls, 27.857211 s total -PROFILER: EdensityAndVscloc 0.001054 +/- 0.000010 s, 146 calls, 0.153923 s total -PROFILER: EnlAndGrad 0.000672 +/- 0.000110 s, 52506 calls, 35.268476 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002936 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000095 s, 187 calls, 0.011014 s total -PROFILER: ExCorrTotal 0.000748 +/- 0.000233 s, 187 calls, 0.139886 s total -PROFILER: Idag_DiagV_I 0.002117 +/- 0.000496 s, 16341 calls, 34.593797 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000034 s, 22512 calls, 4.973688 s total -PROFILER: matrix::diagonalize 0.001040 +/- 0.000284 s, 40533 calls, 42.137274 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.152777 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000061 s, 24909 calls, 4.979535 s total -PROFILER: RadialFunctionR::transform 0.001717 +/- 0.000331 s, 98 calls, 0.168281 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202114 +/- 0.009671 s, 25 calls, 5.052855 s total -PROFILER: WavefunctionDrag 0.563767 +/- 0.111635 s, 8 calls, 4.510134 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.645748 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.315541 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:49:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.37 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687098553 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723518959129194 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056265 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530530112829751 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.744e-02 cgtest: 1.240e-01 t[s]: 23.16 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714435776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554270620844250 |grad|_K: 2.430e-05 alpha: 5.584e-01 linmin: 1.007e-02 cgtest: -4.928e-02 t[s]: 25.73 - FillingsUpdate: mu: +0.714402693 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554514854609693 |grad|_K: 1.067e-05 alpha: 1.025e-01 linmin: -1.435e-02 cgtest: 8.167e-02 t[s]: 28.31 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.074346e-01. - FillingsUpdate: mu: +0.714596053 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554744500862000 |grad|_K: 4.193e-06 alpha: 4.956e-01 linmin: 6.536e-04 cgtest: -9.856e-02 t[s]: 31.58 - FillingsUpdate: mu: +0.714565034 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554765880286311 |grad|_K: 3.384e-06 alpha: 3.044e-01 linmin: -1.485e-05 cgtest: 4.975e-03 t[s]: 34.16 - FillingsUpdate: mu: +0.714550344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554771251066825 |grad|_K: 4.441e-07 alpha: 1.172e-01 linmin: -4.643e-04 cgtest: -2.684e-03 t[s]: 36.70 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.517227e-01. - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554771583767092 |grad|_K: 3.740e-07 alpha: 4.218e-01 linmin: 1.190e-05 cgtest: -3.796e-04 t[s]: 39.97 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.33 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714546511 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455477158376652 |grad|_K: 7.676e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707029586 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520330861781218 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 45.40 - FillingsUpdate: mu: +0.705008712 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245183734815 |grad|_K: 1.177e-05 alpha: 6.114e-01 linmin: 7.191e-05 t[s]: 48.56 - FillingsUpdate: mu: +0.704869494 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00208 Tot: -0.00073 ] - SubspaceRotationAdjust: set factor to 0.841 -ElecMinimize: Iter: 3 F: -246.530495254965416 |grad|_K: 8.986e-06 alpha: 4.955e-01 linmin: 2.889e-04 t[s]: 51.72 - FillingsUpdate: mu: +0.704565484 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00176 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.478 -ElecMinimize: Iter: 4 F: -246.530684779392175 |grad|_K: 5.166e-06 alpha: 1.270e-01 linmin: -6.552e-04 t[s]: 54.88 - FillingsUpdate: mu: +0.704489183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00116 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.633 -ElecMinimize: Iter: 5 F: -246.530865528358646 |grad|_K: 3.198e-06 alpha: 3.694e-01 linmin: 2.817e-04 t[s]: 58.07 - FillingsUpdate: mu: +0.704466363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00028 ] - SubspaceRotationAdjust: set factor to 0.472 -ElecMinimize: Iter: 6 F: -246.530929181241476 |grad|_K: 2.733e-06 alpha: 3.441e-01 linmin: 1.273e-04 t[s]: 61.22 - FillingsUpdate: mu: +0.704420843 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00016 ] - SubspaceRotationAdjust: set factor to 0.36 -ElecMinimize: Iter: 7 F: -246.530969877357933 |grad|_K: 1.586e-06 alpha: 3.006e-01 linmin: 6.448e-05 t[s]: 64.41 - FillingsUpdate: mu: +0.704425975 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.301 -ElecMinimize: Iter: 8 F: -246.530990994827732 |grad|_K: 1.256e-06 alpha: 4.628e-01 linmin: 5.677e-05 t[s]: 67.57 - FillingsUpdate: mu: +0.704414165 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.245 -ElecMinimize: Iter: 9 F: -246.531001775315332 |grad|_K: 7.912e-07 alpha: 3.764e-01 linmin: 4.398e-07 t[s]: 70.73 - FillingsUpdate: mu: +0.704410570 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.277 -ElecMinimize: Iter: 10 F: -246.531007475961445 |grad|_K: 5.503e-07 alpha: 5.016e-01 linmin: -1.253e-05 t[s]: 73.89 - FillingsUpdate: mu: +0.704406495 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.228 -ElecMinimize: Iter: 11 F: -246.531010033181133 |grad|_K: 3.954e-07 alpha: 4.650e-01 linmin: -1.028e-05 t[s]: 77.04 - FillingsUpdate: mu: +0.704402675 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 12 F: -246.531011462623582 |grad|_K: 2.580e-07 alpha: 5.035e-01 linmin: -7.061e-06 t[s]: 80.23 - FillingsUpdate: mu: +0.704402249 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.247 -ElecMinimize: Iter: 13 F: -246.531012065592620 |grad|_K: 1.920e-07 alpha: 4.989e-01 linmin: -3.078e-06 t[s]: 83.39 - FillingsUpdate: mu: +0.704403601 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.221 -ElecMinimize: Iter: 14 F: -246.531012409297631 |grad|_K: 1.291e-07 alpha: 5.133e-01 linmin: -2.096e-06 t[s]: 86.55 - FillingsUpdate: mu: +0.704405223 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.237 -ElecMinimize: Iter: 15 F: -246.531012569766943 |grad|_K: 9.392e-08 alpha: 5.301e-01 linmin: 3.924e-07 t[s]: 89.71 - FillingsUpdate: mu: +0.704405720 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 16 F: -246.531012644873528 |grad|_K: 6.000e-08 alpha: 4.690e-01 linmin: 9.046e-07 t[s]: 92.86 - FillingsUpdate: mu: +0.704405316 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.211 -ElecMinimize: Iter: 17 F: -246.531012679740627 |grad|_K: 4.120e-08 alpha: 5.336e-01 linmin: 4.739e-06 t[s]: 96.05 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.253e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.141 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.00427e-06 -6.41098e-09 -6.69102e-10 ] -[ -6.41098e-09 1.45825e-06 2.00374e-09 ] -[ -6.69102e-10 2.00374e-09 3.8511e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000033000000000 2.387801000000000 1.475626000000000 1 -ion Ta 3.088610000000000 5.803963000000000 4.427302000000000 1 -ion Ta 3.088623000000000 10.577297999999999 1.472876000000000 1 -ion Ta -0.000073000000000 13.993303999999998 4.424511999999999 1 -ion B -0.000041000000000 7.226113999999998 1.473981000000000 1 -ion B 3.088684000000000 0.965493000000000 4.428946000000000 1 -ion B 3.088549000000000 15.415763999999996 1.471232000000000 1 -ion B 0.000001000000000 9.154996000000001 4.426155999999999 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000374186233 -0.000022911758852 0.000000549303367 1 -force Ta 0.000000416061010 -0.000072611148801 -0.000000500713005 1 -force Ta 0.000000294055642 0.000022904272582 0.000000393573924 1 -force Ta -0.000000428308449 0.000073035134641 -0.000000643341794 1 -force B 0.000000004505764 -0.000019802778684 -0.000000716378689 1 -force B 0.000000085971737 0.000013472465021 0.000001056423195 1 -force B 0.000000586913317 -0.000016320999589 -0.000001089193576 1 -force B -0.000000562072825 0.000022763855358 0.000000476620699 1 - -# Energy components: - Eewald = -214.7218133465404719 - EH = 28.5719821363679074 - Eloc = -40.0422788731164871 - Enl = -69.0116155939734028 - EvdW = -0.1193983763632689 - Exc = -90.7880445741663777 - Exc_core = 50.3731920966065800 - KE = 89.2072859955260355 -------------------------------------- - Etot = -246.5306905356595166 - TS = 0.0003221440811065 -------------------------------------- - F = -246.5310126797406269 - -LatticeMinimize: Iter: 0 F: -246.531012679740627 |grad|_K: 2.114e-04 t[s]: 109.63 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704402952 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012644059558 |grad|_K: 1.362e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704402792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.486 -ElecMinimize: Iter: 1 F: -246.531012738145563 |grad|_K: 2.005e-08 alpha: 2.795e-01 linmin: -8.011e-06 t[s]: 115.89 - FillingsUpdate: mu: +0.704402984 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.532 -ElecMinimize: Iter: 2 F: -246.531012742380227 |grad|_K: 1.197e-08 alpha: 5.822e-01 linmin: 3.779e-05 t[s]: 119.09 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 9.112e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.21172e-05 5.30343e-05 ] -[ 1.03334e-05 16.379 0.00198388 ] -[ 4.00347e-05 -0.00554626 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.68814e-05 5.3998e-08 5.63567e-09 ] -[ 5.3998e-08 -1.22825e-05 -1.6877e-08 ] -[ 5.63567e-09 -1.6877e-08 -3.24368e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.71315e-06 -1.85786e-09 1.10722e-09 ] -[ -1.85786e-09 1.30737e-06 3.7845e-09 ] -[ 1.10722e-09 3.7845e-09 3.82102e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032760748257 2.387748669363425 1.475621781764706 1 -ion Ta 3.088662891742175 5.803819128590579 4.427287117225743 1 -ion Ta 3.088676011059521 10.577191064291029 1.472871514147207 1 -ion Ta -0.000072651866802 13.993205020900598 4.424496828026488 1 -ion B -0.000040600552699 7.226005351827673 1.473975439765913 1 -ion B 3.088736301643010 0.965494639553178 4.428932750682122 1 -ion B 3.088602563928776 15.415558411143666 1.471225955058562 1 -ion B 0.000000954363625 9.154906176655128 4.426142024310147 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000245075968 -0.000019148461709 0.000000453910581 1 -force Ta 0.000000266094903 0.000005901803880 -0.000000301856911 1 -force Ta 0.000000026399615 0.000017048437983 0.000000146913911 1 -force Ta 0.000000007993397 -0.000003944453294 -0.000000482164827 1 -force B -0.000000056962050 -0.000025390934119 -0.000000493281530 1 -force B 0.000000058602828 0.000019442425998 0.000000706656121 1 -force B 0.000000059991791 -0.000026306402334 -0.000000759077303 1 -force B -0.000000121099534 0.000032494751250 0.000000606366784 1 - -# Energy components: - Eewald = -214.7216796649045989 - EH = 28.5720158669753523 - Eloc = -40.0424218163100107 - Enl = -69.0116594598001143 - EvdW = -0.1193983747438246 - Exc = -90.7880363943404518 - Exc_core = 50.3731920992418409 - KE = 89.2072972204708208 -------------------------------------- - Etot = -246.5306905234109536 - TS = 0.0003222189692792 -------------------------------------- - F = -246.5310127423802271 - -LatticeMinimize: Iter: 1 F: -246.531012742380227 |grad|_K: 1.661e-04 alpha: 1.000e+00 linmin: -1.953e-01 t[s]: 126.15 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401330 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012776127483 |grad|_K: 6.390e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401310 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.436 -ElecMinimize: Iter: 1 F: -246.531012786798044 |grad|_K: 1.391e-08 alpha: 1.439e-01 linmin: -4.178e-06 t[s]: 132.38 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 4.317171e-01. - FillingsUpdate: mu: +0.704401314 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 2 F: -246.531012789939524 |grad|_K: 1.279e-08 alpha: 8.894e-01 linmin: -2.961e-04 t[s]: 136.60 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.151e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.07531 gdotd/gdotd0: 0.982294 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704399637 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012790223940 |grad|_K: 1.053e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399544 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.468 -ElecMinimize: Iter: 1 F: -246.531012828439145 |grad|_K: 1.399e-08 alpha: 1.899e-01 linmin: -3.579e-05 t[s]: 149.25 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.697432e-01. - FillingsUpdate: mu: +0.704399691 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.366 -ElecMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.362e-08 alpha: 7.284e-01 linmin: -4.301e-04 t[s]: 153.49 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.698e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17767 -9.10283e-05 5.2906e-05 ] -[ 1.07453e-05 16.3784 0.00198326 ] -[ 3.98974e-05 -0.00554772 5.9056 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 6.30908e-05 1.20731e-07 -1.65239e-08 ] -[ 1.20728e-07 -4.72654e-05 -1.09446e-07 ] -[ -1.65247e-08 -1.09446e-07 -1.3307e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.46256e-06 3.75276e-09 3.08618e-10 ] -[ 3.75276e-09 1.08571e-06 -3.48609e-09 ] -[ 3.08618e-10 -3.48609e-09 3.81647e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032063330348 2.387603382569145 1.475608241335752 1 -ion Ta 3.088806804620202 5.803597697858205 4.427240990942293 1 -ion Ta 3.088819614706185 10.576877017415752 1.472856286470541 1 -ion Ta -0.000071997684141 13.992738545989809 4.424449494580473 1 -ion B -0.000040302171930 7.225675665320547 1.473958361448721 1 -ion B 3.088879189855721 0.965518538037246 4.428890460976779 1 -ion B 3.088746712734475 15.414941621818448 1.471207197889883 1 -ion B 0.000000883673630 9.154682389659127 4.426098536524893 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000302919985 -0.000007673347483 0.000000313672615 1 -force Ta 0.000000295459264 0.000011097056752 -0.000000197330863 1 -force Ta -0.000000195699618 0.000012936730118 0.000000144759957 1 -force Ta 0.000000201843134 -0.000015965004260 -0.000000355054745 1 -force B 0.000000008505624 -0.000016371062854 -0.000000392114726 1 -force B -0.000000035898865 0.000018679196684 0.000000548013621 1 -force B 0.000000096593708 -0.000037322638357 -0.000000560341895 1 -force B -0.000000053106982 0.000033415661423 0.000000404370216 1 - -# Energy components: - Eewald = -214.7214968475309149 - EH = 28.5721729765075310 - Eloc = -40.0427379266944783 - Enl = -69.0116664164920621 - EvdW = -0.1193987315299138 - Exc = -90.7880267291989611 - Exc_core = 50.3731921145666703 - KE = 89.2072712989468783 -------------------------------------- - Etot = -246.5306902614253204 - TS = 0.0003225696084568 -------------------------------------- - F = -246.5310128310337632 - -LatticeMinimize: Iter: 2 F: -246.531012831033763 |grad|_K: 1.455e-04 alpha: 1.970e+00 linmin: -3.527e-01 t[s]: 160.36 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780946 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704267 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704400 - LUMO: +0.704667 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949503 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000400 - Optical gap : +0.011990 at state 90 ( [ +0.000000 +0.000000 -0.142857 ] spin -1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:51:57 2024 (Duration: 0-0:02:41.92) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 138 calls, 0.048482 s total -PROFILER: augmentDensityGridGrad 0.016088 +/- 0.012223 s, 80 calls, 1.287023 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000152 s, 23184 calls, 8.375199 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 17628 calls, 7.138220 s total -PROFILER: augmentOverlap 0.000233 +/- 0.000093 s, 45672 calls, 10.643846 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 28380 calls, 0.429417 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000007 s, 168 calls, 0.041034 s total -PROFILER: diagouterI 0.001177 +/- 0.000277 s, 12096 calls, 14.238955 s total -PROFILER: EdensityAndVscloc 0.001042 +/- 0.000012 s, 70 calls, 0.072959 s total -PROFILER: EnlAndGrad 0.000670 +/- 0.000105 s, 23340 calls, 15.636018 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 498 calls, 0.001409 s total -PROFILER: ExCorrFunctional 0.000066 +/- 0.000136 s, 91 calls, 0.006007 s total -PROFILER: ExCorrTotal 0.000749 +/- 0.000276 s, 91 calls, 0.068138 s total -PROFILER: Idag_DiagV_I 0.002093 +/- 0.000695 s, 8142 calls, 17.044961 s total -PROFILER: inv(matrix) 0.000223 +/- 0.000037 s, 9240 calls, 2.064009 s total -PROFILER: matrix::diagonalize 0.001100 +/- 0.000319 s, 19566 calls, 21.517025 s total -PROFILER: matrix::set 0.000009 +/- 0.000003 s, 175290 calls, 1.529581 s total -PROFILER: orthoMatrix(matrix) 0.000202 +/- 0.000089 s, 10998 calls, 2.223354 s total -PROFILER: RadialFunctionR::transform 0.001722 +/- 0.000315 s, 98 calls, 0.168747 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201523 +/- 0.010616 s, 13 calls, 2.619805 s total -PROFILER: WavefunctionDrag 0.496761 +/- 0.127840 s, 4 calls, 1.987045 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 109640 calls, 2.099216 s total -PROFILER: Y1^Y2 0.000029 +/- 0.000029 s, 87480 calls, 2.542771 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:52:05 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.49 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.177277000000000 -0.000093000000000 0.000053000000000 \ - 0.000010000000000 16.379166000000001 0.001984000000000 \ - 0.000040000000000 -0.005546000000000 5.905678000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 -G = -[ 1.01714 5.7722e-06 -9.13022e-06 ] -[ -6.20165e-07 0.383608 -0.000128872 ] -[ -6.88985e-06 0.000360245 1.06392 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2552.107 , ideal nbasis = 2552.688 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0637 -0.000186 0.000371 ] -[ 6e-05 32.7583 0.013888 ] -[ 0.00024 -0.011092 41.3397 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376008 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.687097928 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00742 Tot: -0.00118 ] -LCAOMinimize: Iter: 0 F: -246.2723632437610206 |grad|_K: 1.163e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713056710 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00576 Tot: -0.00088 ] -LCAOMinimize: Iter: 1 F: -246.4530547506662970 |grad|_K: 1.034e-04 alpha: 3.306e-01 linmin: -4.746e-02 cgtest: 1.239e-01 t[s]: 23.47 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714424144 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00139 ] -LCAOMinimize: Iter: 2 F: -246.4554312693921077 |grad|_K: 2.267e-05 alpha: 5.590e-01 linmin: 1.079e-02 cgtest: -5.275e-02 t[s]: 26.06 - FillingsUpdate: mu: +0.714406772 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ] -LCAOMinimize: Iter: 3 F: -246.4554533087833761 |grad|_K: 1.084e-05 alpha: 1.065e-01 linmin: -1.153e-02 cgtest: 7.171e-02 t[s]: 28.67 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.195152e-01. - FillingsUpdate: mu: +0.714598590 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00583 Tot: -0.00143 ] -LCAOMinimize: Iter: 4 F: -246.4554760820272463 |grad|_K: 4.200e-06 alpha: 4.768e-01 linmin: 6.852e-04 cgtest: -1.064e-01 t[s]: 32.00 - FillingsUpdate: mu: +0.714567528 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00586 Tot: -0.00145 ] -LCAOMinimize: Iter: 5 F: -246.4554782245672300 |grad|_K: 3.363e-06 alpha: 3.040e-01 linmin: -7.524e-06 cgtest: 4.993e-03 t[s]: 34.59 - FillingsUpdate: mu: +0.714552751 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00587 Tot: -0.00146 ] -LCAOMinimize: Iter: 6 F: -246.4554787566505638 |grad|_K: 4.557e-07 alpha: 1.176e-01 linmin: -3.901e-04 cgtest: -2.524e-03 t[s]: 37.19 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.528028e-01. - FillingsUpdate: mu: +0.714548071 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -LCAOMinimize: Iter: 7 F: -246.4554787899955670 |grad|_K: 3.855e-07 alpha: 4.013e-01 linmin: -2.449e-05 cgtest: -1.721e-04 t[s]: 40.54 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 40.91 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.714548072 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00589 Tot: -0.00148 ] -ElecMinimize: Iter: 0 F: -246.455478789995482 |grad|_K: 7.675e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.707030557 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00470 Tot: -0.00149 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520331184589907 |grad|_K: 2.834e-05 alpha: 6.062e-01 linmin: 2.881e-05 t[s]: 46.07 - FillingsUpdate: mu: +0.705009888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00117 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529245048234685 |grad|_K: 1.178e-05 alpha: 6.114e-01 linmin: 7.211e-05 t[s]: 49.27 - FillingsUpdate: mu: +0.704877924 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00209 Tot: -0.00074 ] - SubspaceRotationAdjust: set factor to 0.822 -ElecMinimize: Iter: 3 F: -246.530489506216270 |grad|_K: 9.165e-06 alpha: 4.928e-01 linmin: 2.937e-04 t[s]: 52.47 - FillingsUpdate: mu: +0.704563350 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00177 Tot: -0.00065 ] - SubspaceRotationAdjust: set factor to 0.465 -ElecMinimize: Iter: 4 F: -246.530683346127034 |grad|_K: 5.134e-06 alpha: 1.248e-01 linmin: -6.429e-04 t[s]: 55.68 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.745262e-01. - FillingsUpdate: mu: +0.704492853 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00117 Tot: -0.00041 ] - SubspaceRotationAdjust: set factor to 0.63 -ElecMinimize: Iter: 5 F: -246.530864577569986 |grad|_K: 3.220e-06 alpha: 3.742e-01 linmin: 1.093e-04 t[s]: 59.98 - FillingsUpdate: mu: +0.704464153 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00085 Tot: -0.00029 ] - SubspaceRotationAdjust: set factor to 0.469 -ElecMinimize: Iter: 6 F: -246.530928634164184 |grad|_K: 2.732e-06 alpha: 3.407e-01 linmin: 1.231e-04 t[s]: 63.19 - FillingsUpdate: mu: +0.704421916 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00061 Tot: -0.00017 ] - SubspaceRotationAdjust: set factor to 0.357 -ElecMinimize: Iter: 7 F: -246.530969619219661 |grad|_K: 1.601e-06 alpha: 3.029e-01 linmin: 6.905e-05 t[s]: 66.39 - FillingsUpdate: mu: +0.704427264 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00045 Tot: -0.00008 ] - SubspaceRotationAdjust: set factor to 0.292 -ElecMinimize: Iter: 8 F: -246.530990634648958 |grad|_K: 1.261e-06 alpha: 4.518e-01 linmin: 6.340e-05 t[s]: 69.60 - FillingsUpdate: mu: +0.704414574 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00035 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 0.248 -ElecMinimize: Iter: 9 F: -246.531001741581946 |grad|_K: 7.920e-07 alpha: 3.848e-01 linmin: 3.445e-06 t[s]: 72.80 - FillingsUpdate: mu: +0.704411515 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00028 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 10 F: -246.531007403295888 |grad|_K: 5.569e-07 alpha: 4.972e-01 linmin: -1.225e-05 t[s]: 76.01 - FillingsUpdate: mu: +0.704407181 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00022 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 11 F: -246.531009995664135 |grad|_K: 3.956e-07 alpha: 4.603e-01 linmin: -9.671e-06 t[s]: 79.21 - FillingsUpdate: mu: +0.704403389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00017 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531011439375362 |grad|_K: 2.634e-07 alpha: 5.081e-01 linmin: -6.581e-06 t[s]: 82.41 - FillingsUpdate: mu: +0.704402895 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00014 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 13 F: -246.531012050495377 |grad|_K: 1.933e-07 alpha: 4.850e-01 linmin: -3.300e-06 t[s]: 85.61 - FillingsUpdate: mu: +0.704404213 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 14 F: -246.531012404655257 |grad|_K: 1.313e-07 alpha: 5.218e-01 linmin: -1.406e-06 t[s]: 88.82 - FillingsUpdate: mu: +0.704405828 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00002 ] - SubspaceRotationAdjust: set factor to 0.241 -ElecMinimize: Iter: 15 F: -246.531012567148110 |grad|_K: 9.612e-08 alpha: 5.191e-01 linmin: 1.342e-06 t[s]: 92.03 - FillingsUpdate: mu: +0.704406384 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.226 -ElecMinimize: Iter: 16 F: -246.531012646342674 |grad|_K: 6.098e-08 alpha: 4.721e-01 linmin: 6.421e-07 t[s]: 95.28 - FillingsUpdate: mu: +0.704405990 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.216 -ElecMinimize: Iter: 17 F: -246.531012682132484 |grad|_K: 4.254e-08 alpha: 5.302e-01 linmin: -2.274e-06 t[s]: 98.48 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.249e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17728 -9.3e-05 5.3e-05 ] -[ 1e-05 16.3792 0.001984 ] -[ 4e-05 -0.005546 5.90568 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.01665e-06 -3.95354e-09 -6.25166e-10 ] -[ -3.95354e-09 1.54487e-06 1.20787e-09 ] -[ -6.25166e-10 1.20787e-09 3.41483e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032000000000 2.387786000000000 1.475626000000000 1 -ion Ta 3.088611000000000 5.803984999999998 4.427302000000000 1 -ion Ta 3.088623000000000 10.577323000000000 1.472876000000000 1 -ion Ta -0.000073000000000 13.993272999999999 4.424510999999999 1 -ion B -0.000041000000000 7.226081999999999 1.473981000000000 1 -ion B 3.088684000000000 0.965530000000000 4.428946999999999 1 -ion B 3.088550000000000 15.415691999999998 1.471230000000000 1 -ion B 0.000001000000000 9.155060999999998 4.426157000000000 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000260976596 -0.000026244395488 0.000000586364443 1 -force Ta 0.000000339127192 -0.000060940369083 -0.000000482275233 1 -force Ta 0.000000174448755 0.000023961791867 0.000000406495543 1 -force Ta -0.000000229401891 0.000063202087741 -0.000000589386258 1 -force B 0.000000082017501 -0.000014197985769 -0.000000709088014 1 -force B 0.000000006356690 0.000007101282325 0.000000881417089 1 -force B 0.000000441507249 -0.000010130911779 -0.000000899774904 1 -force B -0.000000542136310 0.000017655728352 0.000000354083051 1 - -# Energy components: - Eewald = -214.7218150888479329 - EH = 28.5720094990194511 - Eloc = -40.0422840946638345 - Enl = -69.0116202633650175 - EvdW = -0.1193984755565007 - Exc = -90.7880388249910055 - Exc_core = 50.3731920987926003 - KE = 89.2072646863605172 -------------------------------------- - Etot = -246.5306904632517444 - TS = 0.0003222188807289 -------------------------------------- - F = -246.5310126821324843 - -LatticeMinimize: Iter: 0 F: -246.531012682132484 |grad|_K: 2.067e-04 t[s]: 112.27 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704403497 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012690129984 |grad|_K: 1.032e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704403476 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.479 -ElecMinimize: Iter: 1 F: -246.531012744569011 |grad|_K: 1.628e-08 alpha: 2.813e-01 linmin: -5.855e-06 t[s]: 118.59 - FillingsUpdate: mu: +0.704403690 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.559 -ElecMinimize: Iter: 2 F: -246.531012747562983 |grad|_K: 1.002e-08 alpha: 6.229e-01 linmin: 1.244e-05 t[s]: 121.81 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.159e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043401 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17738 -9.24562e-05 5.30321e-05 ] -[ 1.02056e-05 16.379 0.00198391 ] -[ 4.00324e-05 -0.00554615 5.90566 ] -unit cell volume = 597.529 - -# Strain tensor in Cartesian coordinates: -[ 1.69857e-05 3.32996e-08 5.26561e-09 ] -[ 3.32996e-08 -1.3012e-05 -1.01735e-08 ] -[ 5.26561e-09 -1.01735e-08 -2.87622e-06 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.73489e-06 -3.82604e-09 1.04119e-09 ] -[ -3.82604e-09 1.37517e-06 5.64985e-09 ] -[ 1.04119e-09 5.64985e-09 3.46144e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031825476244 2.387728620058286 1.475622374369510 1 -ion Ta 3.088664016478956 5.803848545628202 4.427288797578523 1 -ion Ta 3.088675995397911 10.577209365863533 1.472872135356922 1 -ion Ta -0.000072742742977 13.993154024280283 4.424497598916197 1 -ion B -0.000040671658601 7.225973710211079 1.473976034429042 1 -ion B 3.088736523834943 0.965524544563340 4.428935205759463 1 -ion B 3.088603422327062 15.415481316553453 1.471224784601097 1 -ion B 0.000000784670731 9.154959433520737 4.426144586871145 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000034084132 0.000002624804057 0.000000451753868 1 -force Ta 0.000000101946193 -0.000002303283974 -0.000000294882597 1 -force Ta 0.000000111479259 -0.000005863739077 0.000000146139477 1 -force Ta -0.000000041415530 0.000005324428325 -0.000000427781895 1 -force B -0.000000005029667 -0.000024004044344 -0.000000509874624 1 -force B 0.000000061557964 0.000017089166952 0.000000623707019 1 -force B -0.000000033729981 -0.000020960519329 -0.000000631598370 1 -force B -0.000000158771652 0.000027959007599 0.000000540790670 1 - -# Energy components: - Eewald = -214.7216988997853093 - EH = 28.5720336156608710 - Eloc = -40.0424045277521330 - Enl = -69.0116629502477252 - EvdW = -0.1193984904923919 - Exc = -90.7880322974790488 - Exc_core = 50.3731921019174749 - KE = 89.2072809991999378 -------------------------------------- - Etot = -246.5306904489783051 - TS = 0.0003222985846747 -------------------------------------- - F = -246.5310127475629827 - -LatticeMinimize: Iter: 1 F: -246.531012747562983 |grad|_K: 1.656e-04 alpha: 1.000e+00 linmin: -2.252e-01 t[s]: 128.82 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704401947 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012792083999 |grad|_K: 2.489e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704401951 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.391 -ElecMinimize: Iter: 1 F: -246.531012794331218 |grad|_K: 1.651e-08 alpha: 2.002e-01 linmin: -5.404e-06 t[s]: 135.18 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 6.006397e-01. - FillingsUpdate: mu: +0.704401955 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.535 -ElecMinimize: Iter: 2 F: -246.531012797934466 |grad|_K: 9.587e-09 alpha: 7.278e-01 linmin: 5.088e-06 t[s]: 139.44 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.401e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075998 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: -1.08983 gdotd/gdotd0: 0.999886 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400152 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012835780160 |grad|_K: 2.605e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704400202 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.383 -ElecMinimize: Iter: 1 F: -246.531012838200866 |grad|_K: 1.452e-08 alpha: 1.964e-01 linmin: -2.040e-05 t[s]: 152.09 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.890537e-01. - FillingsUpdate: mu: +0.704400413 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.453 -ElecMinimize: Iter: 2 F: -246.531012841657713 |grad|_K: 1.084e-08 alpha: 9.048e-01 linmin: 6.037e-06 t[s]: 156.36 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.255e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1.95044 (E-E0)/|gdotd0|: -2.03582 gdotd/gdotd0: 0.926023 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704397395 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531012872322890 |grad|_K: 8.451e-08 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704397442 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.389 -ElecMinimize: Iter: 1 F: -246.531012894206924 |grad|_K: 2.099e-08 alpha: 1.688e-01 linmin: -1.044e-05 t[s]: 169.06 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 5.062802e-01. - FillingsUpdate: mu: +0.704397820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.375 -ElecMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 2.037e-08 alpha: 8.875e-01 linmin: 1.342e-04 t[s]: 173.37 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.014e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075999 -# Lattice vectors: -R = -[ 6.17791 -8.93992e-05 5.27852e-05 ] -[ 1.13607e-05 16.3778 0.00198228 ] -[ 3.97683e-05 -0.00555021 5.90556 ] -unit cell volume = 597.53 - -# Strain tensor in Cartesian coordinates: -[ 0.000102924 2.20413e-07 -3.73735e-08 ] -[ 2.20414e-07 -8.08652e-05 -2.63931e-07 ] -[ -3.73749e-08 -2.63929e-07 -1.97254e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.23986e-06 2.4158e-09 -8.17162e-11 ] -[ 2.4158e-09 8.59299e-07 -1.03916e-09 ] -[ -8.17162e-11 -1.03916e-09 3.95631e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000031881607273 2.387564791492429 1.475599696401320 1 -ion Ta 3.088931069672728 5.803407027219295 4.427210880970680 1 -ion Ta 3.088944023239571 10.576475226479639 1.472845597974777 1 -ion Ta -0.000070669741856 13.992267727630754 4.424417028735678 1 -ion B -0.000039366803305 7.225349844020556 1.473946398637351 1 -ion B 3.089002275158787 0.965551660631455 4.428864062240806 1 -ion B 3.088871747199645 15.414320541588873 1.471192241038336 1 -ion B 0.000001166532825 9.154493005144673 4.426070807242795 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000152013852 0.000009751686173 0.000000324570323 1 -force Ta 0.000000132556454 -0.000071427916778 -0.000000227826257 1 -force Ta -0.000000164659110 0.000014810850728 0.000000243225937 1 -force Ta 0.000000154448453 0.000047526879340 -0.000000342113295 1 -force B 0.000000020431304 -0.000036626321060 -0.000000374272062 1 -force B -0.000000027740062 0.000037827991177 0.000000499947470 1 -force B 0.000000051231863 -0.000028328536672 -0.000000504373533 1 -force B 0.000000020718327 0.000029101593897 0.000000322650259 1 - -# Energy components: - Eewald = -214.7214222899662559 - EH = 28.5723069202201891 - Eloc = -40.0429216846552762 - Enl = -69.0116827639429999 - EvdW = -0.1193992083073895 - Exc = -90.7880219267241415 - Exc_core = 50.3731921321150651 - KE = 89.2072588085694207 -------------------------------------- - Etot = -246.5306900126914229 - TS = 0.0003228886105675 -------------------------------------- - F = -246.5310129013019775 - -LatticeMinimize: Iter: 2 F: -246.531012901301978 |grad|_K: 1.560e-04 alpha: 3.471e+00 linmin: -4.621e-01 t[s]: 180.30 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta -0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780945 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704249 at state 8 ( [ +0.000000 +0.500000 +0.142857 ] spin 1 ) - mu : +0.704398 - LUMO: +0.704672 at state 56 ( [ -0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949513 at state 137 ( [ +0.500000 +0.500000 -0.428571 ] spin -1 ) - HOMO-LUMO gap: +0.000423 - Optical gap : +0.011968 at state 6 ( [ +0.000000 +0.000000 -0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 17:55:07 2024 (Duration: 0-0:03:01.89) -Done! - -PROFILER: augmentDensityGrid 0.000354 +/- 0.000124 s, 152 calls, 0.053834 s total -PROFILER: augmentDensityGridGrad 0.014279 +/- 0.010390 s, 88 calls, 1.256595 s total -PROFILER: augmentDensitySpherical 0.000363 +/- 0.000153 s, 25536 calls, 9.268771 s total -PROFILER: augmentDensitySphericalGrad 0.000410 +/- 0.000165 s, 19618 calls, 8.045416 s total -PROFILER: augmentOverlap 0.000236 +/- 0.000093 s, 51668 calls, 12.198027 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 31210 calls, 0.481795 s total -PROFILER: ColumnBundle::randomize 0.000248 +/- 0.000010 s, 168 calls, 0.041736 s total -PROFILER: diagouterI 0.001198 +/- 0.000276 s, 13272 calls, 15.895369 s total -PROFILER: EdensityAndVscloc 0.001063 +/- 0.000012 s, 77 calls, 0.081824 s total -PROFILER: EnlAndGrad 0.000684 +/- 0.000113 s, 26674 calls, 18.258033 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 559 calls, 0.001609 s total -PROFILER: ExCorrFunctional 0.000064 +/- 0.000128 s, 103 calls, 0.006633 s total -PROFILER: ExCorrTotal 0.000757 +/- 0.000274 s, 103 calls, 0.077967 s total -PROFILER: Idag_DiagV_I 0.002125 +/- 0.000699 s, 8969 calls, 19.059671 s total -PROFILER: inv(matrix) 0.000225 +/- 0.000037 s, 10584 calls, 2.383986 s total -PROFILER: matrix::diagonalize 0.001095 +/- 0.000313 s, 21401 calls, 23.439968 s total -PROFILER: matrix::set 0.000009 +/- 0.000004 s, 197826 calls, 1.740061 s total -PROFILER: orthoMatrix(matrix) 0.000201 +/- 0.000084 s, 12497 calls, 2.516438 s total -PROFILER: RadialFunctionR::transform 0.001778 +/- 0.000324 s, 98 calls, 0.174273 s total -PROFILER: reduceKmesh 0.000001 +/- 0.000000 s, 1 calls, 0.000001 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.202500 +/- 0.010263 s, 16 calls, 3.240002 s total -PROFILER: WavefunctionDrag 0.469524 +/- 0.131629 s, 5 calls, 2.347621 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 123117 calls, 2.396420 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000029 s, 100312 calls, 2.986860 s total - -MEMUSAGE: ColumnBundle 1.120761 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006389 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.163064 GB - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Fri Mar 8 17:55:15 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001569 (0) -Divided in process groups (process indices): 0 (0) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 0.44 -Run totals: 1 processes, 16 threads, 1 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End Forces ElecDensity KEdensity Dtot VfluidTot BandEigs EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name $VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 6 2 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 6.168436000000000 -0.000059000000000 0.000053000000000 \ - 0.000023000000000 16.427467000000000 0.001924000000000 \ - 0.000040000000000 -0.005724000000000 5.902588000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 76 28 ] -Chosen fftbox size, S = [ 28 80 28 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 -G = -[ 1.0186 3.65517e-06 -9.14734e-06 ] -[ -1.42533e-06 0.38248 -0.000124673 ] -[ -6.90414e-06 0.000370908 1.06448 ] -Minimum fftbox size, Smin = [ 28 68 24 ] -Chosen fftbox size, S = [ 28 70 24 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/ta_pbe_v1.uspp': - Title: Ta. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -70.583193. 13 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -2.682396 - |510> occupation: 6 eigenvalue: -1.447928 - |520> occupation: 3 eigenvalue: -0.131987 - |600> occupation: 2 eigenvalue: -0.199982 - |610> occupation: 0 eigenvalue: -0.051129 - lMax: 3 lLocal: 3 QijEcut: 5 - 7 projectors sampled on a log grid with 667 points: - l: 0 eig: -2.682397 rCut: 1.4 - l: 0 eig: -0.199983 rCut: 1.4 - l: 1 eig: -1.447928 rCut: 1.5 - l: 1 eig: -0.051130 rCut: 1.5 - l: 2 eig: -0.131987 rCut: 1.7 - l: 2 eig: 0.150000 rCut: 1.7 - l: 3 eig: 0.250000 rCut: 2.3 - Partial core density with radius 1.2 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/b_pbe_v1.uspp': - Title: B. Created by USPP 7.3.6 on 8-4-15 - Reference state energy: -2.950027. 3 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.346865 - |210> occupation: 1 eigenvalue: -0.132618 - lMax: 1 lLocal: 2 QijEcut: 6 - 4 projectors sampled on a log grid with 559 points: - l: 0 eig: -0.346865 rCut: 1.25 - l: 0 eig: -0.500000 rCut: 1.25 - l: 1 eig: -0.346865 rCut: 1.25 - l: 1 eig: -1.000000 rCut: 1.25 - Partial core density with radius 0.9 - Transforming core density to a uniform radial grid of dG=0.02 with 1290 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1290 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1290 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 6x2x7 to 84 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 168 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 2554.726 , ideal nbasis = 2555.213 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 6 0 0 ] -[ 0 2 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 37.0106 -0.000118 0.000371 ] -[ 0.000138 32.8549 0.013468 ] -[ 0.00024 -0.011448 41.3181 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Ta: sqrtQ[a0]: 7.706 Rcov[a0]: 2.476 CN: [ 0.00 1.95 2.90 ] - B: sqrtQ[a0]: 3.644 Rcov[a0]: 1.455 CN: [ 0.00 0.97 1.94 2.91 4.59 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.376792 bohr. -Real space sum over 847 unit cells with max indices [ 5 3 5 ] -Reciprocal space sum over 3025 terms with max indices [ 5 12 5 ] - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - ----------- Allocating electronic variables ---------- -Reading eigenvalues from 'eigenvals'. -Initializing wave functions: linear combination of atomic orbitals -Ta pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 3 ) -B pseudo-atom occupations: s ( 2 ) p ( 1 ) - FillingsUpdate: mu: +0.686661718 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00908 Tot: -0.00101 ] -LCAOMinimize: Iter: 0 F: -246.2703684649962952 |grad|_K: 1.171e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.712459587 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00665 Tot: -0.00181 ] -LCAOMinimize: Iter: 1 F: -246.4528786644987690 |grad|_K: 1.053e-04 alpha: 3.295e-01 linmin: -4.367e-02 cgtest: 1.222e-01 t[s]: 23.18 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.714071719 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00208 ] -LCAOMinimize: Iter: 2 F: -246.4552415759908683 |grad|_K: 5.255e-05 alpha: 5.367e-01 linmin: 5.912e-03 cgtest: -2.923e-02 t[s]: 25.72 - FillingsUpdate: mu: +0.713707837 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00672 Tot: -0.00210 ] -LCAOMinimize: Iter: 3 F: -246.4553446931705025 |grad|_K: 1.021e-05 alpha: 9.350e-02 linmin: -2.207e-02 cgtest: 1.698e-01 t[s]: 28.26 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 2.804912e-01. - FillingsUpdate: mu: +0.713888193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00682 Tot: -0.00232 ] -LCAOMinimize: Iter: 4 F: -246.4553663527728702 |grad|_K: 7.659e-06 alpha: 5.192e-01 linmin: 1.419e-04 cgtest: -3.063e-03 t[s]: 31.52 - FillingsUpdate: mu: +0.713885616 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00684 Tot: -0.00234 ] -LCAOMinimize: Iter: 5 F: -246.4553689441066240 |grad|_K: 3.729e-06 alpha: 1.101e-01 linmin: -1.191e-03 cgtest: 9.089e-03 t[s]: 34.06 - FillingsUpdate: mu: +0.713849548 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00689 Tot: -0.00240 ] -LCAOMinimize: Iter: 6 F: -246.4553707842442520 |grad|_K: 8.837e-07 alpha: 3.298e-01 linmin: 1.269e-04 cgtest: -2.709e-02 t[s]: 36.60 - FillingsUpdate: mu: +0.713851760 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00691 Tot: -0.00242 ] -LCAOMinimize: Iter: 7 F: -246.4553708544137010 |grad|_K: 6.594e-07 alpha: 2.247e-01 linmin: -6.136e-07 cgtest: 4.639e-04 t[s]: 39.14 - FillingsUpdate: mu: +0.713855354 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -LCAOMinimize: Iter: 8 F: -246.4553708841276034 |grad|_K: 3.463e-07 alpha: 1.709e-01 linmin: 1.967e-05 cgtest: -2.648e-04 t[s]: 41.71 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 42.07 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.713855355 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00692 Tot: -0.00244 ] -ElecMinimize: Iter: 0 F: -246.455370884127575 |grad|_K: 7.677e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.706435257 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00591 Tot: -0.00247 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -246.520287479167706 |grad|_K: 2.836e-05 alpha: 6.060e-01 linmin: 2.774e-05 t[s]: 47.10 - FillingsUpdate: mu: +0.704468403 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00420 Tot: -0.00250 ] - SubspaceRotationAdjust: set factor to 1.03 -ElecMinimize: Iter: 2 F: -246.529235826500923 |grad|_K: 1.174e-05 alpha: 6.123e-01 linmin: 8.789e-05 t[s]: 50.24 - FillingsUpdate: mu: +0.704067779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00259 Tot: -0.00166 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -246.530549052738621 |grad|_K: 6.863e-06 alpha: 5.241e-01 linmin: 1.563e-04 t[s]: 53.39 - FillingsUpdate: mu: +0.704000037 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00205 Tot: -0.00127 ] - SubspaceRotationAdjust: set factor to 0.665 -ElecMinimize: Iter: 4 F: -246.530711079692253 |grad|_K: 5.958e-06 alpha: 1.900e-01 linmin: 1.061e-04 t[s]: 56.58 - FillingsUpdate: mu: +0.703897258 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00126 Tot: -0.00069 ] - SubspaceRotationAdjust: set factor to 0.555 -ElecMinimize: Iter: 5 F: -246.530867381951509 |grad|_K: 2.932e-06 alpha: 2.428e-01 linmin: -1.218e-05 t[s]: 59.73 - FillingsUpdate: mu: +0.703892047 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00079 Tot: -0.00032 ] - SubspaceRotationAdjust: set factor to 0.422 -ElecMinimize: Iter: 6 F: -246.530928881947005 |grad|_K: 2.696e-06 alpha: 3.934e-01 linmin: -6.073e-05 t[s]: 62.89 - FillingsUpdate: mu: +0.703880780 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00053 Tot: -0.00006 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 7 F: -246.530966822712173 |grad|_K: 1.520e-06 alpha: 2.871e-01 linmin: -4.667e-06 t[s]: 66.03 - FillingsUpdate: mu: +0.703874478 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00043 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.386 -ElecMinimize: Iter: 8 F: -246.530988732848670 |grad|_K: 1.144e-06 alpha: 5.218e-01 linmin: 9.232e-07 t[s]: 69.18 - FillingsUpdate: mu: +0.703872920 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00038 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 9 F: -246.530997788390636 |grad|_K: 8.064e-07 alpha: 3.807e-01 linmin: -7.146e-06 t[s]: 72.33 - FillingsUpdate: mu: +0.703869664 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00032 Tot: +0.00015 ] - SubspaceRotationAdjust: set factor to 0.322 -ElecMinimize: Iter: 10 F: -246.531003110075915 |grad|_K: 5.077e-07 alpha: 4.503e-01 linmin: -7.080e-06 t[s]: 75.48 - FillingsUpdate: mu: +0.703865324 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00026 Tot: +0.00014 ] - SubspaceRotationAdjust: set factor to 0.317 -ElecMinimize: Iter: 11 F: -246.531005566529700 |grad|_K: 3.894e-07 alpha: 5.242e-01 linmin: -4.677e-06 t[s]: 78.64 - FillingsUpdate: mu: +0.703862944 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00020 Tot: +0.00012 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 12 F: -246.531006767661353 |grad|_K: 2.556e-07 alpha: 4.357e-01 linmin: 1.413e-06 t[s]: 81.78 - FillingsUpdate: mu: +0.703863024 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00015 Tot: +0.00009 ] - SubspaceRotationAdjust: set factor to 0.269 -ElecMinimize: Iter: 13 F: -246.531007355558700 |grad|_K: 1.828e-07 alpha: 4.953e-01 linmin: -3.387e-07 t[s]: 84.96 - FillingsUpdate: mu: +0.703864560 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00011 Tot: +0.00007 ] - SubspaceRotationAdjust: set factor to 0.258 -ElecMinimize: Iter: 14 F: -246.531007663892041 |grad|_K: 1.228e-07 alpha: 5.076e-01 linmin: -1.829e-07 t[s]: 88.12 - FillingsUpdate: mu: +0.703866170 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00008 Tot: +0.00006 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 15 F: -246.531007805900202 |grad|_K: 8.711e-08 alpha: 5.179e-01 linmin: 1.701e-06 t[s]: 91.26 - FillingsUpdate: mu: +0.703866756 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00004 ] - SubspaceRotationAdjust: set factor to 0.222 -ElecMinimize: Iter: 16 F: -246.531007870491095 |grad|_K: 5.554e-08 alpha: 4.684e-01 linmin: 1.808e-06 t[s]: 94.41 - FillingsUpdate: mu: +0.703866408 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00003 ] - SubspaceRotationAdjust: set factor to 0.208 -ElecMinimize: Iter: 17 F: -246.531007900240667 |grad|_K: 3.756e-08 alpha: 5.305e-01 linmin: -2.241e-06 t[s]: 97.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 5.620e-04 - -Computing DFT-D3 correction: -# coordination-number Ta 15.836 15.835 15.835 15.836 -# coordination-number B 8.136 8.136 8.136 8.136 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043366 -EvdW_8 = -0.075888 -# Lattice vectors: -R = -[ 6.16844 -5.9e-05 5.3e-05 ] -[ 2.3e-05 16.4275 0.001924 ] -[ 4e-05 -0.005724 5.90259 ] -unit cell volume = 598.12 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.69853e-06 5.59557e-09 1.41959e-09 ] -[ 5.59557e-09 3.81916e-05 -1.21971e-07 ] -[ 1.41959e-09 -1.21971e-07 -5.35784e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000011000000000 2.394209000000000 1.474913000000000 1 -ion Ta 3.084231000000000 5.821311000000001 4.424867999999999 1 -ion Ta 3.084194000000000 10.607823000000000 1.472042000000000 1 -ion Ta -0.000017000000000 14.035477000000002 4.421956000000000 1 -ion B -0.000013000000000 7.254177000000001 1.473013000000000 1 -ion B 3.084254000000000 0.961525000000000 4.426774000000000 1 -ion B 3.084175999999999 15.467806000000001 1.470136000000000 1 -ion B 0.000007000000000 9.175312000000002 4.423851000000000 1 - -# Forces in Cartesian coordinates: -force Ta 0.000003219385226 0.000024941936105 -0.000004667309539 1 -force Ta -0.000003544134674 0.000100910630455 0.000002347800877 1 -force Ta 0.000004213169884 -0.000095340568768 -0.000002813127670 1 -force Ta -0.000003269450224 -0.000030911240225 0.000004677087443 1 -force B -0.000000729001011 -0.000015720776255 0.000010772774563 1 -force B 0.000000608095531 0.000019054253012 -0.000014315882331 1 -force B -0.000000498752112 0.000012643289756 0.000014335980866 1 -force B 0.000000021330734 -0.000015026361853 -0.000010315177459 1 - -# Energy components: - Eewald = -214.6559882144248945 - EH = 28.5857387723713110 - Eloc = -40.1186842665999635 - Enl = -69.0084493129606642 - EvdW = -0.1192533377321287 - Exc = -90.7845534796796727 - Exc_core = 50.3731883713289008 - KE = 89.1972709081141488 -------------------------------------- - Etot = -246.5307305595829348 - TS = 0.0002773406577414 -------------------------------------- - F = -246.5310079002406667 - -LatticeMinimize: Iter: 0 F: -246.531007900240667 |grad|_K: 2.745e-03 t[s]: 111.06 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704038208 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] -ElecMinimize: Iter: 0 F: -246.531014271978677 |grad|_K: 2.488e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704035251 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.206 -ElecMinimize: Iter: 1 F: -246.531014618996693 |grad|_K: 7.345e-08 alpha: 3.083e-01 linmin: -6.352e-05 t[s]: 117.29 - FillingsUpdate: mu: +0.704031518 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.265 -ElecMinimize: Iter: 2 F: -246.531014707813426 |grad|_K: 6.000e-08 alpha: 9.057e-01 linmin: 6.919e-06 t[s]: 120.47 - FillingsUpdate: mu: +0.704033360 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00001 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 3 F: -246.531014768371961 |grad|_K: 4.795e-08 alpha: 9.261e-01 linmin: 3.658e-06 t[s]: 123.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.872e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.838 15.838 15.838 -# coordination-number B 8.138 8.138 8.138 8.138 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043377 -EvdW_8 = -0.075910 -# Lattice vectors: -R = -[ 6.16852 -5.97753e-05 5.29301e-05 ] -[ 2.27018e-05 16.4222 0.00192945 ] -[ 3.9928e-05 -0.00570738 5.90285 ] -unit cell volume = 597.963 - -# Strain tensor in Cartesian coordinates: -[ 1.4311e-05 -4.71455e-08 -1.19608e-08 ] -[ -4.71455e-08 -0.000321784 1.02767e-06 ] -[ -1.19608e-08 1.02767e-06 4.51425e-05 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.16235e-06 9.72711e-09 1.51381e-09 ] -[ 9.72711e-09 3.12615e-05 -1.04243e-07 ] -[ 1.51381e-09 -1.04243e-07 -5.40697e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000014086489759 2.393464963226479 1.474977371501900 1 -ion Ta 3.084271264231595 5.819543007953916 4.425076040486556 1 -ion Ta 3.084241830782444 10.604315563627694 1.472116500041577 1 -ion Ta -0.000020986919499 14.030934185850242 4.422174716636268 1 -ion B -0.000014091397776 7.251828452976323 1.473097720917905 1 -ion B 3.084298645948842 0.961238979979226 4.426960467748199 1 -ion B 3.084218889426424 15.462842647284960 1.470232558456424 1 -ion B 0.000006533363856 9.172348989626263 4.424049814606058 1 - -# Forces in Cartesian coordinates: -force Ta 0.000002656305160 -0.000090599278766 -0.000004686939808 1 -force Ta -0.000002780554917 -0.000072638279920 0.000002640588003 1 -force Ta 0.000003410172269 0.000090290543843 -0.000003019517788 1 -force Ta -0.000002762563820 0.000068162101984 0.000004644517497 1 -force B -0.000000578229282 -0.000088307202855 0.000009543323266 1 -force B 0.000000463088346 0.000074546028704 -0.000012789192807 1 -force B -0.000000560233414 -0.000056772413373 0.000012733201334 1 -force B 0.000000162461914 0.000068936586651 -0.000009123317262 1 - -# Energy components: - Eewald = -214.6743936804575981 - EH = 28.5801907094721130 - Eloc = -40.0962401542189326 - Enl = -69.0092234326302361 - EvdW = -0.1192864126888177 - Exc = -90.7856829553995226 - Exc_core = 50.3731891548009116 - KE = 89.2007106048843070 -------------------------------------- - Etot = -246.5307361662377730 - TS = 0.0002786021341825 -------------------------------------- - F = -246.5310147683719606 - -LatticeMinimize: Iter: 1 F: -246.531014768371961 |grad|_K: 2.273e-03 alpha: 1.000e+00 linmin: -9.031e-01 t[s]: 130.49 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.047 +0.047 +0.047 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704530627 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025878595273 |grad|_K: 4.371e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704518010 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.262 -ElecMinimize: Iter: 1 F: -246.531027214588903 |grad|_K: 2.910e-07 alpha: 3.840e-01 linmin: -1.375e-04 t[s]: 136.75 - FillingsUpdate: mu: +0.704505006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.299 -ElecMinimize: Iter: 2 F: -246.531028288353497 |grad|_K: 2.216e-07 alpha: 6.973e-01 linmin: 7.818e-05 t[s]: 139.89 - FillingsUpdate: mu: +0.704515918 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.324 -ElecMinimize: Iter: 3 F: -246.531029025233863 |grad|_K: 1.464e-07 alpha: 8.278e-01 linmin: 1.006e-04 t[s]: 143.06 - FillingsUpdate: mu: +0.704516708 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 4 F: -246.531029205869743 |grad|_K: 9.860e-08 alpha: 4.645e-01 linmin: -1.439e-05 t[s]: 146.21 - FillingsUpdate: mu: +0.704515183 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.205 -ElecMinimize: Iter: 5 F: -246.531029297349278 |grad|_K: 5.126e-08 alpha: 5.177e-01 linmin: 2.594e-05 t[s]: 149.37 - FillingsUpdate: mu: +0.704515738 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.217 -ElecMinimize: Iter: 6 F: -246.531029328246632 |grad|_K: 2.835e-08 alpha: 6.476e-01 linmin: 1.799e-05 t[s]: 152.52 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.174e-07 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.144 8.144 8.143 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043408 -EvdW_8 = -0.075975 -# Lattice vectors: -R = -[ 6.16918 -6.51258e-05 5.26355e-05 ] -[ 2.06706e-05 16.405 0.00194807 ] -[ 3.96224e-05 -0.00565097 5.90392 ] -unit cell volume = 597.507 - -# Strain tensor in Cartesian coordinates: -[ 0.000120098 -3.72492e-07 -6.27023e-08 ] -[ -3.72547e-07 -0.00137066 4.52454e-06 ] -[ -6.27015e-08 4.52452e-06 0.00022642 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -8.3604e-06 1.42182e-08 2.80363e-10 ] -[ 1.42182e-08 1.14337e-05 -4.20882e-08 ] -[ 2.80363e-10 -4.20882e-08 -4.9412e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000023813715142 2.390604013214516 1.475234480600942 1 -ion Ta 3.084584328359459 5.813169209201141 4.425908903944038 1 -ion Ta 3.084578157414626 10.593552085364093 1.472408297867962 1 -ion Ta -0.000036791658956 14.016500450836368 4.423043918082191 1 -ion B -0.000018837446157 7.243878315630210 1.473428155907734 1 -ion B 3.084626223062512 0.960543400213545 4.427715232784204 1 -ion B 3.084537813709094 15.446401698542397 1.470603744300826 1 -ion B 0.000003963154799 9.163016331935406 4.424847529217786 1 - -# Forces in Cartesian coordinates: -force Ta 0.000001084914930 0.000141960010169 -0.000004367879617 1 -force Ta -0.000001210748732 -0.000009421908688 0.000002618055463 1 -force Ta 0.000001248357327 0.000070400296685 -0.000002696507235 1 -force Ta -0.000001143490074 -0.000201438078333 0.000004325960740 1 -force B -0.000000768380446 -0.000275732002592 0.000005695191169 1 -force B 0.000000784553743 0.000303851856736 -0.000007616792945 1 -force B -0.000000855800566 -0.000298817632572 0.000007508392297 1 -force B 0.000000858749849 0.000269360114556 -0.000005496745663 1 - -# Energy components: - Eewald = -214.7276638602018579 - EH = 28.5647245912874865 - Eloc = -40.0317091353307788 - Enl = -69.0113097172592518 - EvdW = -0.1193834118021602 - Exc = -90.7888963153276904 - Exc_core = 50.3731914824034703 - KE = 89.2103061367852916 -------------------------------------- - Etot = -246.5307402294455414 - TS = 0.0002890988010826 -------------------------------------- - F = -246.5310293282466318 - -LatticeMinimize: Iter: 2 F: -246.531029328246632 |grad|_K: 1.236e-03 alpha: 1.000e+00 linmin: -6.852e-01 t[s]: 159.39 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 +0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704520460 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531031962026219 |grad|_K: 3.755e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704526851 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.276 -ElecMinimize: Iter: 1 F: -246.531033769340610 |grad|_K: 2.573e-07 alpha: 7.052e-01 linmin: 1.376e-05 t[s]: 165.64 - FillingsUpdate: mu: +0.704528030 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.306 -ElecMinimize: Iter: 2 F: -246.531035102380287 |grad|_K: 2.639e-07 alpha: 1.110e+00 linmin: 5.537e-04 t[s]: 168.79 - FillingsUpdate: mu: +0.704526219 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.268 -ElecMinimize: Iter: 3 F: -246.531035795994967 |grad|_K: 1.709e-07 alpha: 5.477e-01 linmin: -2.876e-04 t[s]: 171.97 - FillingsUpdate: mu: +0.704524813 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 4 F: -246.531036101425457 |grad|_K: 1.002e-07 alpha: 5.738e-01 linmin: 1.926e-04 t[s]: 175.11 - FillingsUpdate: mu: +0.704524605 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.191 -ElecMinimize: Iter: 5 F: -246.531036212796238 |grad|_K: 5.894e-08 alpha: 6.108e-01 linmin: 7.984e-05 t[s]: 178.26 - FillingsUpdate: mu: +0.704524842 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 6 F: -246.531036247700513 |grad|_K: 3.541e-08 alpha: 5.531e-01 linmin: -1.788e-06 t[s]: 181.42 - FillingsUpdate: mu: +0.704525064 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.151 -ElecMinimize: Iter: 7 F: -246.531036261790803 |grad|_K: 2.032e-08 alpha: 6.184e-01 linmin: 9.272e-05 t[s]: 184.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.532e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.845 15.845 15.845 15.845 -# coordination-number B 8.143 8.143 8.144 8.144 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043410 -EvdW_8 = -0.075988 -# Lattice vectors: -R = -[ 6.17151 -7.61423e-05 5.25274e-05 ] -[ 1.65228e-05 16.3936 0.00196136 ] -[ 3.94998e-05 -0.00561167 5.90538 ] -unit cell volume = 597.466 - -# Strain tensor in Cartesian coordinates: -[ 0.000498951 -1.04175e-06 -8.4205e-08 ] -[ -1.0424e-06 -0.00206386 7.0028e-06 ] -[ -8.41915e-08 7.00307e-06 0.000473185 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -6.49741e-06 1.01761e-08 -7.95605e-10 ] -[ 1.01761e-08 3.16135e-06 -2.48222e-08 ] -[ -7.95605e-10 -2.48222e-08 -7.77737e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000029775694859 2.389619343583877 1.475578543550516 1 -ion Ta 3.085740458134041 5.809058692164263 4.427030535410705 1 -ion Ta 3.085748496870723 10.586609022791823 1.472781763426523 1 -ion Ta -0.000054251406294 14.005792256272583 4.424195525424639 1 -ion B -0.000028108986210 7.237385110729197 1.473846033579680 1 -ion B 3.085798339673751 0.961490250908128 4.428761276913454 1 -ion B 3.085691086382508 15.434117602788850 1.471052900390355 1 -ion B 0.000002233955824 9.158087989122372 4.425926894248790 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000180448983 -0.000001779224432 -0.000003215298322 1 -force Ta -0.000000213491438 -0.000022635216900 0.000002165526987 1 -force Ta 0.000000108554062 0.000006971364088 -0.000002113568274 1 -force Ta -0.000000196012767 0.000018046560330 0.000003199056616 1 -force B -0.000000552365229 -0.000329498688774 0.000001901472926 1 -force B 0.000000562095795 0.000313550862043 -0.000002592578413 1 -force B -0.000000582293062 -0.000321161272580 0.000002501303027 1 -force B 0.000000699542294 0.000336616788772 -0.000001894702260 1 - -# Energy components: - Eewald = -214.7312629602534173 - EH = 28.5655380437543300 - Eloc = -40.0285694974605377 - Enl = -69.0117058129617078 - EvdW = -0.1193978908337048 - Exc = -90.7889608782997755 - Exc_core = 50.3731919376023782 - KE = 89.2104335455247650 -------------------------------------- - Etot = -246.5307335129276112 - TS = 0.0003027488631822 -------------------------------------- - F = -246.5310362617908027 - -LatticeMinimize: Iter: 3 F: -246.531036261790803 |grad|_K: 8.306e-04 alpha: 1.000e+00 linmin: -3.257e-01 t[s]: 191.45 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704449752 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531026682492154 |grad|_K: 7.050e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704459881 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.214 -ElecMinimize: Iter: 1 F: -246.531032693801336 |grad|_K: 4.310e-07 alpha: 6.655e-01 linmin: -2.195e-06 t[s]: 197.70 - FillingsUpdate: mu: +0.704460182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.27 -ElecMinimize: Iter: 2 F: -246.531036680169876 |grad|_K: 4.159e-07 alpha: 1.182e+00 linmin: 4.513e-04 t[s]: 200.85 - FillingsUpdate: mu: +0.704456912 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.327 -ElecMinimize: Iter: 3 F: -246.531039288269824 |grad|_K: 3.382e-07 alpha: 8.295e-01 linmin: 7.410e-05 t[s]: 204.00 - FillingsUpdate: mu: +0.704454936 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.343 -ElecMinimize: Iter: 4 F: -246.531040658466878 |grad|_K: 2.511e-07 alpha: 6.585e-01 linmin: 1.756e-04 t[s]: 207.15 - FillingsUpdate: mu: +0.704454956 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.314 -ElecMinimize: Iter: 5 F: -246.531041296284229 |grad|_K: 1.467e-07 alpha: 5.571e-01 linmin: 1.295e-04 t[s]: 210.30 - FillingsUpdate: mu: +0.704455609 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.273 -ElecMinimize: Iter: 6 F: -246.531041548141133 |grad|_K: 9.871e-08 alpha: 6.442e-01 linmin: 7.198e-05 t[s]: 213.46 - FillingsUpdate: mu: +0.704455872 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.238 -ElecMinimize: Iter: 7 F: -246.531041644714321 |grad|_K: 6.791e-08 alpha: 5.455e-01 linmin: -2.842e-06 t[s]: 216.64 - FillingsUpdate: mu: +0.704455977 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.252 -ElecMinimize: Iter: 8 F: -246.531041694388506 |grad|_K: 4.287e-08 alpha: 5.925e-01 linmin: -2.160e-05 t[s]: 219.80 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 7.189e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.844 15.844 15.844 15.844 -# coordination-number B 8.141 8.142 8.142 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043405 -EvdW_8 = -0.075998 -# Lattice vectors: -R = -[ 6.17576 -9.47374e-05 5.29299e-05 ] -[ 9.52926e-06 16.3804 0.0019841 ] -[ 3.98907e-05 -0.00554499 5.90623 ] -unit cell volume = 597.483 - -# Strain tensor in Cartesian coordinates: -[ 0.00118728 -2.17121e-06 -2.18338e-08 ] -[ -2.17321e-06 -0.00286467 1.11158e-05 ] -[ -2.17693e-08 1.11123e-05 0.00061781 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -3.84706e-06 2.06861e-09 -6.49216e-10 ] -[ 2.06861e-09 -5.44433e-07 1.28872e-09 ] -[ -6.49216e-10 1.28872e-09 1.41337e-06 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000034114290175 2.387571268022230 1.475755349748698 1 -ion Ta 3.087849398723925 5.804154459943446 4.427724919689199 1 -ion Ta 3.087867051092635 10.578177718691764 1.473008209966117 1 -ion Ta -0.000077119608624 13.994907943198326 4.424939003719408 1 -ion B -0.000043935405504 7.227509823373992 1.474128072184157 1 -ion B 3.087928101798946 0.964589895884514 4.429352832810734 1 -ion B 3.087788784233561 15.417825744028846 1.471381110090443 1 -ion B 0.000000660313035 9.154879072058938 4.426566128753437 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000465565409 0.000169706448987 0.000001306198760 1 -force Ta 0.000000569150674 -0.000015052188429 -0.000000826241549 1 -force Ta -0.000000570285414 -0.000029336045811 0.000000988949218 1 -force Ta 0.000000488929249 -0.000126358388630 -0.000001411401752 1 -force B 0.000000157986568 -0.000127794177558 -0.000000980192501 1 -force B -0.000000168951475 0.000163248276740 0.000001274162211 1 -force B 0.000000130690925 -0.000154299039129 -0.000001291000006 1 -force B -0.000000123370772 0.000119498543090 0.000000893930426 1 - -# Energy components: - Eewald = -214.7276557127735828 - EH = 28.5694583224511760 - Eloc = -40.0346304300992202 - Enl = -69.0119383413610450 - EvdW = -0.1194033767426411 - Exc = -90.7884592491663085 - Exc_core = 50.3731921848171353 - KE = 89.2087147320197289 -------------------------------------- - Etot = -246.5307218708547623 - TS = 0.0003198235337484 -------------------------------------- - F = -246.5310416943885059 - -LatticeMinimize: Iter: 4 F: -246.531041694388506 |grad|_K: 4.614e-04 alpha: 1.000e+00 linmin: -1.678e-01 t[s]: 226.68 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.047 -# magnetic-moments Ta +0.000 -0.000 +0.000 +0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B +0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704256554 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531025511751722 |grad|_K: 8.319e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704271215 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.229 -ElecMinimize: Iter: 1 F: -246.531031375441330 |grad|_K: 5.133e-07 alpha: 4.662e-01 linmin: 2.885e-06 t[s]: 232.91 - FillingsUpdate: mu: +0.704278446 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.243 -ElecMinimize: Iter: 2 F: -246.531034461304444 |grad|_K: 4.011e-07 alpha: 6.449e-01 linmin: 1.929e-04 t[s]: 236.09 - FillingsUpdate: mu: +0.704269868 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.287 -ElecMinimize: Iter: 3 F: -246.531037064538708 |grad|_K: 2.671e-07 alpha: 8.921e-01 linmin: 1.271e-04 t[s]: 239.24 - FillingsUpdate: mu: +0.704268747 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 4 F: -246.531037903744476 |grad|_K: 1.767e-07 alpha: 6.479e-01 linmin: 4.925e-06 t[s]: 242.39 - FillingsUpdate: mu: +0.704268666 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.223 -ElecMinimize: Iter: 5 F: -246.531038186411024 |grad|_K: 1.141e-07 alpha: 4.982e-01 linmin: 1.104e-05 t[s]: 245.53 - FillingsUpdate: mu: +0.704268389 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.201 -ElecMinimize: Iter: 6 F: -246.531038317370076 |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06 t[s]: 248.68 - FillingsUpdate: mu: +0.704268888 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.22 -ElecMinimize: Iter: 7 F: -246.531038364612812 |grad|_K: 3.648e-08 alpha: 6.856e-01 linmin: -1.849e-05 t[s]: 251.82 - FillingsUpdate: mu: +0.704269068 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.235 -ElecMinimize: Iter: 8 F: -246.531038379635930 |grad|_K: 2.334e-08 alpha: 6.212e-01 linmin: 9.469e-06 t[s]: 254.97 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.448e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.838 15.841 15.840 15.837 -# coordination-number B 8.140 8.135 8.134 8.139 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043386 -EvdW_8 = -0.075993 -LatticeMinimize: Wolfe criterion not satisfied: alpha: 1 (E-E0)/|gdotd0|: 0.720696 gdotd/gdotd0: -2.16484 (taking cubic step) - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704420190 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -246.531035415403750 |grad|_K: 5.767e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704406240 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.23 -ElecMinimize: Iter: 1 F: -246.531038498130698 |grad|_K: 3.564e-07 alpha: 5.099e-01 linmin: -3.589e-05 t[s]: 267.81 - FillingsUpdate: mu: +0.704400814 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.244 -ElecMinimize: Iter: 2 F: -246.531040129369387 |grad|_K: 2.965e-07 alpha: 7.065e-01 linmin: -8.916e-05 t[s]: 271.04 - FillingsUpdate: mu: +0.704406014 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.285 -ElecMinimize: Iter: 3 F: -246.531041494300439 |grad|_K: 1.872e-07 alpha: 8.537e-01 linmin: -9.396e-06 t[s]: 274.22 - FillingsUpdate: mu: +0.704406538 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.328 -ElecMinimize: Iter: 4 F: -246.531041953509856 |grad|_K: 1.130e-07 alpha: 7.211e-01 linmin: -2.661e-05 t[s]: 277.38 - FillingsUpdate: mu: +0.704406773 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.316 -ElecMinimize: Iter: 5 F: -246.531042101016880 |grad|_K: 7.764e-08 alpha: 6.358e-01 linmin: -1.391e-05 t[s]: 280.52 - FillingsUpdate: mu: +0.704406688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.233 -ElecMinimize: Iter: 6 F: -246.531042149535807 |grad|_K: 5.068e-08 alpha: 4.429e-01 linmin: -6.638e-07 t[s]: 283.67 - FillingsUpdate: mu: +0.704406377 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.189 -ElecMinimize: Iter: 7 F: -246.531042173879570 |grad|_K: 2.922e-08 alpha: 5.215e-01 linmin: -2.252e-05 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.264e-08 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.842 -# coordination-number B 8.141 8.140 8.140 8.140 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17686 -9.56645e-05 5.31532e-05 ] -[ 9.18629e-06 16.3807 0.00198391 ] -[ 4.01104e-05 -0.00554504 5.90563 ] -unit cell volume = 597.539 - -# Strain tensor in Cartesian coordinates: -[ 0.00136503 -2.227e-06 1.44186e-08 ] -[ -2.22888e-06 -0.00284668 1.1078e-05 ] -[ 1.45105e-08 1.10732e-05 0.000515328 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.85241e-06 -9.71227e-09 -3.79561e-12 ] -[ -9.71227e-09 2.26493e-06 8.18843e-09 ] -[ -3.79561e-12 8.18843e-09 1.47689e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000030823953056 2.388616337987223 1.475614851126392 1 -ion Ta 3.088401411030260 5.804130488408757 4.427264643267180 1 -ion Ta 3.088410904362411 10.578139300361443 1.472864883223145 1 -ion Ta -0.000074395171918 13.994507862159116 4.424473913215363 1 -ion B -0.000042818012558 7.226921939106935 1.473968737535463 1 -ion B 3.088474792086342 0.965536319238178 4.428909887658269 1 -ion B 3.088337543684599 15.417237684317360 1.471219336676431 1 -ion B -0.000001165476343 9.155706529538742 4.426119959660315 1 - -# Forces in Cartesian coordinates: -force Ta 0.000000323036195 -0.000212775014497 0.000000266636620 1 -force Ta -0.000000353159760 0.000131942916382 -0.000000145463472 1 -force Ta 0.000000330187713 0.000042258562630 0.000000055403925 1 -force Ta -0.000000343984957 0.000040137991624 -0.000000251368278 1 -force B 0.000000150826382 -0.000002511863929 -0.000000560692838 1 -force B -0.000000102098004 -0.000029074457280 0.000000803376795 1 -force B 0.000000115044701 0.000029245784065 -0.000000825183337 1 -force B -0.000000089307516 0.000001544869166 0.000000617721082 1 - -# Energy components: - Eewald = -214.7206562776039220 - EH = 28.5724130347543586 - Eloc = -40.0437031895604250 - Enl = -69.0118005584411947 - EvdW = -0.1193967998711261 - Exc = -90.7879399785789900 - Exc_core = 50.3731920550980874 - KE = 89.2071716495628095 -------------------------------------- - Etot = -246.5307200646404056 - TS = 0.0003221092391512 -------------------------------------- - F = -246.5310421738795696 - -LatticeMinimize: Iter: 5 F: -246.531042173879570 |grad|_K: 3.331e-04 alpha: 2.649e-01 linmin: 3.734e-02 t[s]: 293.70 - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 -0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.704400512 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -246.531042168085634 |grad|_K: 1.574e-07 alpha: 1.000e+00 - FillingsUpdate: mu: +0.704399746 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.184 -ElecMinimize: Iter: 1 F: -246.531042313154273 |grad|_K: 5.154e-08 alpha: 3.223e-01 linmin: 5.761e-06 t[s]: 299.95 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 9.668220e-01. - FillingsUpdate: mu: +0.704399023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.259 -ElecMinimize: Iter: 2 F: -246.531042359930979 |grad|_K: 4.336e-08 alpha: 9.690e-01 linmin: -1.423e-05 t[s]: 304.14 - FillingsUpdate: mu: +0.704399109 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.32 -ElecMinimize: Iter: 3 F: -246.531042396724303 |grad|_K: 3.753e-08 alpha: 1.077e+00 linmin: 3.381e-05 t[s]: 307.28 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.926e-09 - -Computing DFT-D3 correction: -# coordination-number Ta 15.843 15.843 15.843 15.843 -# coordination-number B 8.140 8.140 8.140 8.141 -# diagonal-C6 Ta 458.77 458.77 458.77 458.77 -# diagonal-C6 B 28.03 28.03 28.03 28.03 -EvdW_6 = -0.043400 -EvdW_8 = -0.075997 -# Lattice vectors: -R = -[ 6.17729 -9.26838e-05 5.31591e-05 ] -[ 1.0312e-05 16.3792 0.00198354 ] -[ 4.01127e-05 -0.00554565 5.90569 ] -unit cell volume = 597.533 - -# Strain tensor in Cartesian coordinates: -[ 0.00143485 -2.0453e-06 1.47345e-08 ] -[ -2.04605e-06 -0.00293691 1.10436e-05 ] -[ 1.4824e-08 1.10401e-05 0.000525671 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.34726e-06 7.93739e-10 -1.62258e-10 ] -[ 7.93739e-10 6.9017e-07 1.08661e-09 ] -[ -1.62258e-10 1.08661e-09 5.39158e-07 ] - -# Ionic positions in cartesian coordinates: -ion Ta 0.000032598836405 2.387806263857039 1.475628634652102 1 -ion Ta 3.088616327412532 5.803975252143080 4.427311177145520 1 -ion Ta 3.088629609300132 10.577319695711328 1.472878536043548 1 -ion Ta -0.000073285235838 13.993332687962614 4.424520653664504 1 -ion B -0.000041452468213 7.226129059583396 1.473984348897573 1 -ion B 3.088690407621215 0.965495187709153 4.428955000327909 1 -ion B 3.088555645794738 15.415795677959148 1.471234596975623 1 -ion B 0.000000645036171 9.155014616292998 4.426165055909802 1 - -# Forces in Cartesian coordinates: -force Ta -0.000000304270083 0.000023959686182 0.000000466139625 1 -force Ta 0.000000320615867 -0.000039773504949 -0.000000278290855 1 -force Ta -0.000000297021261 0.000005320895644 0.000000242595352 1 -force Ta 0.000000295304903 0.000008526982820 -0.000000443742199 1 -force B 0.000000117539435 -0.000024589399294 -0.000000767816509 1 -force B -0.000000098985029 0.000013808836491 0.000001032481242 1 -force B 0.000000121457376 -0.000011152103790 -0.000001066942488 1 -force B -0.000000111982816 0.000022360524564 0.000000768153612 1 - -# Energy components: - Eewald = -214.7213057123609019 - EH = 28.5721759138337354 - Eloc = -40.0429414587348518 - Enl = -69.0117974720974559 - EvdW = -0.1193974825667439 - Exc = -90.7880124097588208 - Exc_core = 50.3731920760956626 - KE = 89.2073662863590755 -------------------------------------- - Etot = -246.5307202592302644 - TS = 0.0003221374940495 -------------------------------------- - F = -246.5310423967243025 - -LatticeMinimize: Iter: 6 F: -246.531042396724303 |grad|_K: 1.291e-04 alpha: 1.000e+00 linmin: -9.666e-02 t[s]: 314.16 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Ta +0.048 +0.048 +0.048 +0.048 -# magnetic-moments Ta +0.000 +0.000 -0.000 -0.000 -# oxidation-state B -0.034 -0.034 -0.034 -0.034 -# magnetic-moments B -0.000 -0.000 +0.000 -0.000 - - -Dumping 'force' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'eigenvals' ... done -Dumping 'eigStats' ... - eMin: -1.780949 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.704289 at state 92 ( [ +0.000000 +0.500000 +0.142857 ] spin -1 ) - mu : +0.704399 - LUMO: +0.704651 at state 28 ( [ +0.333333 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.949497 at state 53 ( [ +0.500000 +0.500000 -0.428571 ] spin 1 ) - HOMO-LUMO gap: +0.000362 - Optical gap : +0.012020 at state 1 ( [ +0.000000 +0.000000 +0.142857 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Fri Mar 8 18:00:30 2024 (Duration: 0-0:05:15.72) -Done! - -PROFILER: augmentDensityGrid 0.000351 +/- 0.000124 s, 290 calls, 0.101737 s total -PROFILER: augmentDensityGridGrad 0.014065 +/- 0.010857 s, 170 calls, 2.391024 s total -PROFILER: augmentDensitySpherical 0.000361 +/- 0.000154 s, 48720 calls, 17.565885 s total -PROFILER: augmentDensitySphericalGrad 0.000405 +/- 0.000165 s, 35370 calls, 14.338830 s total -PROFILER: augmentOverlap 0.000232 +/- 0.000089 s, 104340 calls, 24.224794 s total -PROFILER: changeGrid 0.000015 +/- 0.000001 s, 57546 calls, 0.871989 s total -PROFILER: ColumnBundle::randomize 0.000244 +/- 0.000005 s, 168 calls, 0.040927 s total -PROFILER: diagouterI 0.001099 +/- 0.000211 s, 24864 calls, 27.322486 s total -PROFILER: EdensityAndVscloc 0.001043 +/- 0.000012 s, 146 calls, 0.152224 s total -PROFILER: EnlAndGrad 0.000660 +/- 0.000100 s, 52506 calls, 34.677000 s total -PROFILER: ExCorrCommunication 0.000003 +/- 0.000003 s, 1030 calls, 0.002974 s total -PROFILER: ExCorrFunctional 0.000059 +/- 0.000094 s, 187 calls, 0.010991 s total -PROFILER: ExCorrTotal 0.000739 +/- 0.000229 s, 187 calls, 0.138159 s total -PROFILER: Idag_DiagV_I 0.002085 +/- 0.000489 s, 16341 calls, 34.071627 s total -PROFILER: inv(matrix) 0.000222 +/- 0.000034 s, 22512 calls, 4.992395 s total -PROFILER: matrix::diagonalize 0.001028 +/- 0.000282 s, 40533 calls, 41.675986 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 368034 calls, 3.170898 s total -PROFILER: orthoMatrix(matrix) 0.000200 +/- 0.000060 s, 24909 calls, 4.988118 s total -PROFILER: RadialFunctionR::transform 0.001786 +/- 0.000335 s, 98 calls, 0.175033 s total -PROFILER: reduceKmesh 0.000002 +/- 0.000000 s, 1 calls, 0.000002 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.201630 +/- 0.009988 s, 25 calls, 5.040746 s total -PROFILER: WavefunctionDrag 0.560681 +/- 0.111152 s, 8 calls, 4.485448 s total -PROFILER: Y*M 0.000019 +/- 0.000003 s, 242866 calls, 4.670805 s total -PROFILER: Y1^Y2 0.000028 +/- 0.000019 s, 191040 calls, 5.340149 s total - -MEMUSAGE: ColumnBundle 1.121902 GB -MEMUSAGE: complexScalarFieldTilde 0.000701 GB -MEMUSAGE: IndexArrays 0.006395 GB -MEMUSAGE: matrix 0.123463 GB -MEMUSAGE: misc 0.002022 GB -MEMUSAGE: ScalarField 0.012617 GB -MEMUSAGE: ScalarFieldTilde 0.007510 GB -MEMUSAGE: Total 1.164226 GB diff --git a/tests/jdftx/io/example_files/latticeminimize_different.out b/tests/jdftx/io/example_files/latticeminimize_different.out deleted file mode 100644 index 5fa27e9984..0000000000 --- a/tests/jdftx/io/example_files/latticeminimize_different.out +++ /dev/null @@ -1,1328 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 12396ea5) *************** - -Start date and time: Tue Apr 2 13:01:28 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx_gpu with command-line: -i in -o out -Running on hosts (process indices): nid001668 (0-3) -Divided in process groups (process indices): 0 (0) 1 (1) 2 (2) 3 (3) -gpuInit: Found compatible cuda device 0 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 1 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 2 'NVIDIA A100-SXM4-40GB' -gpuInit: Found compatible cuda device 3 'NVIDIA A100-SXM4-40GB' -gpuInit: Selected device 0 -Resource initialization completed at t[s]: 1.89 -Run totals: 4 processes, 128 threads, 4 GPUs -Memory pool size: 36000 MB (per process) - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Cartesian -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Fillings Ecomponents BoundCharge DOS Kpoints -dump -dump -dump-name $VAR -elec-cutoff 25 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-n-bands 42 -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid LinearPCM 298.000000 1.013250 -fluid-anion F- 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.24877 \ - Res 0 \ - tauNuc 343133 -fluid-cation Na+ 0.5 MeanFieldLJ \ - epsBulk 1 \ - pMol 0 \ - epsInf 1 \ - Pvap 0 \ - sigmaBulk 0 \ - Rvdw 2.19208 \ - Res 0 \ - tauNuc 343133 -fluid-ex-corr (null) lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 400 \ - history 15 \ - knormThreshold 1e-11 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 6 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -initial-state $VAR -ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 -ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 -ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 -ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 -ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 -ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 -ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp -ion-species /global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp -ion-species GBRV/$ID_pbe.uspp -ion-width Ecut -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 7 7 7 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 8.185231000000000 0.000000000000000 0.000000000000000 \ - 0.000000000000000 8.185231000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 8.185231000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant CANDLE -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 8.18523 0 0 ] -[ 0 8.18523 0 ] -[ 0 0 8.18523 ] -unit cell volume = 548.394 -G = -[ 0.767625 0 0 ] -[ 0 0.767625 0 ] -[ 0 0 0.767625 ] -Minimum fftbox size, Smin = [ 40 40 40 ] -Chosen fftbox size, S = [ 40 40 40 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0.355431 - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/Hf.uspp': - Title: Hf. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -78.399178. 12 valence electrons in orbitals: - |500> occupation: 2 eigenvalue: -3.016121 - |510> occupation: 6 eigenvalue: -1.860466 - |600> occupation: 0 eigenvalue: -0.643057 - |610> occupation: 0 eigenvalue: -0.441591 - |520> occupation: 2 eigenvalue: -0.613878 - lMax: 3 lLocal: 3 QijEcut: 5 - 8 projectors sampled on a log grid with 679 points: - l: 0 eig: -3.016122 rCut: 1.5 - l: 0 eig: -0.643058 rCut: 1.5 - l: 0 eig: 1.000000 rCut: 1.5 - l: 1 eig: -1.860465 rCut: 1.6 - l: 1 eig: -0.441594 rCut: 1.6 - l: 2 eig: -0.613878 rCut: 1.75 - l: 2 eig: 1.000000 rCut: 1.75 - l: 3 eig: 1.000000 rCut: 2.3 - Partial core density with radius 1 - Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 2.30 bohrs. - -Reading pseudopotential file '/global/homes/b/beri9208/pseudopotentials/GBRV/C.uspp': - Title: C. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -5.406344. 4 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.504890 - |210> occupation: 2 eigenvalue: -0.194356 - lMax: 1 lLocal: 2 QijEcut: 5 - 4 projectors sampled on a log grid with 503 points: - l: 0 eig: -0.504890 rCut: 1.3 - l: 0 eig: 0.000000 rCut: 1.3 - l: 1 eig: -0.194357 rCut: 1.3 - l: 1 eig: 0.000000 rCut: 1.3 - Partial core density with radius 1.1 - Transforming core density to a uniform radial grid of dG=0.02 with 1335 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1335 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 483 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1335 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 483 points. - Core radius for overlap checks: 1.30 bohrs. - -Initialized 2 species with 8 total atoms. - -Folded 1 k-points by 7x7x7 to 343 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 64.000000 nBands: 42 nStates: 686 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 3274.907 , ideal nbasis = 3274.137 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 7 0 0 ] -[ 0 7 0 ] -[ 0 0 7 ] -Supercell lattice vectors: -[ 57.2966 0 0 ] -[ 0 57.2966 0 ] -[ 0 0 57.2966 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Hf: sqrtQ[a0]: 8.207 Rcov[a0]: 2.589 CN: [ 0.00 1.93 3.88 ] - C: sqrtQ[a0]: 3.105 Rcov[a0]: 1.417 CN: [ 0.00 0.99 2.00 3.00 3.98 ] - -Initializing DFT-D2 calculator for fluid / solvation: - Hf: C6: 815.23 Eh-a0^6 R0: 3.326 a0 (WARNING: beyond Grimme's data set) - C: C6: 30.35 Eh-a0^6 R0: 2.744 a0 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.309011 bohr. -Real space sum over 729 unit cells with max indices [ 4 4 4 ] -Reciprocal space sum over 3375 terms with max indices [ 7 7 7 ] - -Computing DFT-D3 correction: -# coordination-number Hf 18.301 18.301 18.301 18.301 -# coordination-number C 6.202 6.202 6.202 6.202 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.037386 -EvdW_8 = -0.065663 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Hf pseudo-atom occupations: s ( 2 2 ) p ( 6 0 ) d ( 2 ) -C pseudo-atom occupations: s ( 2 ) p ( 2 ) - FillingsUpdate: mu: +0.772454096 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00307 Tot: -0.00039 ] -LCAOMinimize: Iter: 0 F: -221.0597961819417208 |grad|_K: 1.384e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] -LCAOMinimize: Iter: 1 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 3.767e-01 linmin: 3.106e-01 cgtest: -9.797e-01 t[s]: 29.17 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: +0.713053118 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00423 Tot: +0.00088 ] -LCAOMinimize: Iter: 2 F: -222.1441268841861927 |grad|_K: 1.809e-04 alpha: 0.000e+00 - FillingsUpdate: mu: +0.731483688 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00400 Tot: -0.00001 ] -LCAOMinimize: Iter: 3 F: -222.1619759267109941 |grad|_K: 7.045e-06 alpha: 3.353e-01 linmin: -3.048e-01 cgtest: 3.815e-01 t[s]: 33.82 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: +0.732268023 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00405 Tot: -0.00002 ] -LCAOMinimize: Iter: 4 F: -222.1620333754617320 |grad|_K: 2.924e-06 alpha: 7.091e-01 linmin: 8.054e-04 cgtest: 4.487e-05 t[s]: 36.56 - FillingsUpdate: mu: +0.731988065 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00408 Tot: -0.00002 ] -LCAOMinimize: Iter: 5 F: -222.1620390191999093 |grad|_K: 1.792e-07 alpha: 4.044e-01 linmin: -5.487e-04 cgtest: 4.749e-03 t[s]: 39.30 - FillingsUpdate: mu: +0.731987070 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] -LCAOMinimize: Iter: 6 F: -222.1620390682278128 |grad|_K: 6.291e-08 alpha: 9.348e-01 linmin: 2.423e-05 cgtest: -3.746e-04 t[s]: 42.05 - FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] -LCAOMinimize: Iter: 7 F: -222.1620390699862071 |grad|_K: 3.309e-09 alpha: 2.721e-01 linmin: 1.829e-06 cgtest: 6.736e-04 t[s]: 44.78 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). ------ createFluidSolver() ----- (Fluid-side solver setup) - Initializing fluid molecule 'H2O' - Initializing site 'O' - Electron density: proportional to exp(-r/0.36935)*erfc((r-0.51523)/0.36823) with norm 6.826 - Charge density: gaussian nuclear width 0.478731 with net site charge 0.826 - Polarizability: cuspless exponential with width 0.32 and norm 3.73 - Hard sphere radius: 2.57003 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Initializing site 'H' - Electron density: proportional to exp(-r/0.34641)*erfc((r-0)/0.390882) with norm 0.587 - Charge density: gaussian nuclear width 0.377945 with net site charge -0.413 - Polarizability: cuspless exponential with width 0.39 and norm 3.3 - Positions in reference frame: - [ +0.000000 -1.441945 +1.122523 ] - [ +0.000000 +1.441945 +1.122523 ] - Net charge: 0 dipole magnitude: 0.927204 - Initializing spherical shell mfKernel with radius 2.61727 Bohr - deltaS corrections: - site 'O': -7.54299 - site 'H': -6.83917 - Initializing fluid molecule 'Na+' - Initializing site 'Na' - Electron density: proportional to exp(-r/0.19682)*erfc((r-0.71491)/0.41314) with norm 8.1383 - Charge density: gaussian nuclear width 0.365347 with net site charge -1 - Hard sphere radius: 1.86327 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: -1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.55004 Bohr - deltaS corrections: - site 'Na': -22.3555 - Initializing fluid molecule 'F-' - Initializing site 'F' - Electron density: proportional to exp(-r/0.38886)*erfc((r-0)/0.438782) with norm 8 - Charge density: gaussian nuclear width 0.374796 with net site charge 1 - Hard sphere radius: 2.39995 bohrs - Positions in reference frame: - [ +0.000000 +0.000000 +0.000000 ] - Net charge: 1 dipole magnitude: 0 - Initializing gaussian mfKernel with width: 1.59012 Bohr - deltaS corrections: - site 'F': -9.04335 - -Correction to mu due to finite nuclear width = -0.0926353 - Cavity determined by nc: 0.00142 and sigma: 0.707107 - Nonlocal vdW cavity from gaussian model electron density with norm = 8 and sigma = 0.993594 bohr - Charge asymmetry in cavity with sensitivity pCavity = 36.5 e-bohr/Eh - Electrostatic cavity expanded by eta = 1.46 bohrs - Weighted density cavitation model constrained by Nbulk: 0.0049383 bohr^-3, Pvap: 3.14029 kPa, Rvdw: 2.61727 bohr and sigmaBulk: 4.62e-05 Eh/bohr^2 at T: 298 K. - Weighted density dispersion model using vdW pair potentials with single solvent site with sqrtC6eff: 0.77 SI. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - DFT-D2 dispersion correction: - S. Grimme, J. Comput. Chem. 27, 1787 (2006) - - Charge-asymmetric nonlocally-determined local-electric (CANDLE) solvation model: - R. Sundararaman and W.A. Goddard III, J. Chem. Phys. 142, 064107 (2015) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 45.32 - - ---------- Lattice Minimization --------- - -Computing DFT-D3 correction: -# coordination-number Hf 18.301 18.301 18.301 18.301 -# coordination-number C 6.202 6.202 6.202 6.202 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.037386 -EvdW_8 = -0.065663 -Fluid solver invoked on fresh (random / LCAO) wavefunctions -Running a vacuum solve first: - --------- Initial electronic minimization ----------- - FillingsUpdate: mu: +0.731987194 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00411 Tot: -0.00003 ] -ElecMinimize: Iter: 0 F: -222.162039069986207 |grad|_K: 3.435e-05 alpha: 1.000e+00 - FillingsUpdate: mu: +0.721460193 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00317 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -222.225868877326519 |grad|_K: 1.135e-05 alpha: 5.698e-01 linmin: 3.230e-04 t[s]: 50.63 - FillingsUpdate: mu: +0.723806783 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00216 Tot: -0.00004 ] - SubspaceRotationAdjust: set factor to 1.06 -ElecMinimize: Iter: 2 F: -222.232123299147958 |grad|_K: 5.341e-06 alpha: 5.117e-01 linmin: 1.359e-04 t[s]: 53.98 - FillingsUpdate: mu: +0.722487824 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00121 Tot: -0.00004 ] - SubspaceRotationAdjust: set factor to 1.29 -ElecMinimize: Iter: 3 F: -222.233617701533120 |grad|_K: 2.486e-06 alpha: 5.536e-01 linmin: 5.425e-04 t[s]: 57.33 - FillingsUpdate: mu: +0.722675580 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00060 Tot: -0.00004 ] - SubspaceRotationAdjust: set factor to 1.35 -ElecMinimize: Iter: 4 F: -222.233929898159374 |grad|_K: 1.277e-06 alpha: 5.386e-01 linmin: 1.854e-04 t[s]: 60.68 - FillingsUpdate: mu: +0.722699779 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00033 Tot: -0.00003 ] - SubspaceRotationAdjust: set factor to 1.35 -ElecMinimize: Iter: 5 F: -222.233995228188093 |grad|_K: 7.075e-07 alpha: 4.242e-01 linmin: 2.517e-05 t[s]: 64.05 - FillingsUpdate: mu: +0.722648725 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00018 Tot: -0.00001 ] - SubspaceRotationAdjust: set factor to 1.45 -ElecMinimize: Iter: 6 F: -222.234018061255512 |grad|_K: 3.788e-07 alpha: 4.807e-01 linmin: 4.450e-05 t[s]: 67.39 - FillingsUpdate: mu: +0.722717279 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00010 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.5 -ElecMinimize: Iter: 7 F: -222.234025718041522 |grad|_K: 2.104e-07 alpha: 5.621e-01 linmin: -2.787e-05 t[s]: 70.74 - FillingsUpdate: mu: +0.722721621 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00005 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.48 -ElecMinimize: Iter: 8 F: -222.234028172375162 |grad|_K: 1.233e-07 alpha: 5.835e-01 linmin: -1.229e-05 t[s]: 74.10 - FillingsUpdate: mu: +0.722684008 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.52 -ElecMinimize: Iter: 9 F: -222.234029045948205 |grad|_K: 7.434e-08 alpha: 6.052e-01 linmin: 1.137e-06 t[s]: 77.47 - FillingsUpdate: mu: +0.722710464 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.43 -ElecMinimize: Iter: 10 F: -222.234029365244652 |grad|_K: 4.953e-08 alpha: 6.085e-01 linmin: 9.168e-07 t[s]: 80.82 - FillingsUpdate: mu: +0.722707776 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.51 -ElecMinimize: Iter: 11 F: -222.234029486509542 |grad|_K: 3.253e-08 alpha: 5.206e-01 linmin: 3.227e-07 t[s]: 84.17 - FillingsUpdate: mu: +0.722701519 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.54 -ElecMinimize: Iter: 12 F: -222.234029536502902 |grad|_K: 1.911e-08 alpha: 4.976e-01 linmin: 3.825e-07 t[s]: 87.53 - FillingsUpdate: mu: +0.722707658 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.46 -ElecMinimize: Iter: 13 F: -222.234029557237108 |grad|_K: 1.086e-08 alpha: 5.981e-01 linmin: -4.547e-07 t[s]: 90.91 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 8.674e-05 -Vacuum energy after initial minimize, F = -222.234029557237108 - - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 99.76 - FillingsUpdate: mu: +0.395995027 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -222.234029607432774 |grad|_K: 5.167e-09 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 102.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 103.17 - FillingsUpdate: mu: +0.393440182 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 1 F: -222.234029608508962 |grad|_K: 2.414e-09 alpha: 4.242e-01 linmin: 1.028e-10 t[s]: 104.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 105.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 106.55 - FillingsUpdate: mu: +0.396011470 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.812 -ElecMinimize: Iter: 2 F: -222.234029608787381 |grad|_K: 1.441e-09 alpha: 5.031e-01 linmin: -1.892e-09 t[s]: 107.99 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.160e-07 -Single-point solvation energy estimate, DeltaF = -0.000000051550273 - -Computing DFT-D3 correction: -# coordination-number Hf 18.301 18.301 18.301 18.301 -# coordination-number C 6.202 6.202 6.202 6.202 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.037386 -EvdW_8 = -0.065663 -# Lattice vectors: -R = -[ 8.18523 0 0 ] -[ 0 8.18523 0 ] -[ 0 0 8.18523 ] -unit cell volume = 548.394 - -# Strain tensor in Cartesian coordinates: -[ 0 0 0 ] -[ 0 0 0 ] -[ 0 0 0 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -0.00246925 -1.42456e-07 -1.22282e-06 ] -[ -1.42456e-07 -0.00246925 -1.22273e-06 ] -[ -1.22282e-06 -1.22273e-06 -0.00247002 ] - -# Ionic positions in cartesian coordinates: -ion Hf 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Hf 0.000000000000000 4.092615000000000 4.092615000000000 1 -ion Hf 4.092615000000000 0.000000000000000 4.092615000000000 1 -ion Hf 4.092615000000000 4.092615000000000 0.000000000000000 1 -ion C 0.000000000000000 0.000000000000000 4.092615000000000 1 -ion C 0.000000000000000 4.092615000000000 0.000000000000000 1 -ion C 4.092615000000000 0.000000000000000 0.000000000000000 1 -ion C 4.092615000000000 4.092615000000000 4.092615000000000 1 - -# Forces in Cartesian coordinates: -force Hf -0.000000156011098 -0.000000144250825 -0.000000147284118 1 -force Hf -0.000000146031389 0.000000154054516 0.000000160916941 1 -force Hf 0.000000150499365 -0.000000157880658 0.000000166147481 1 -force Hf 0.000000159880706 0.000000162026951 -0.000000149640859 1 -force C -0.000000093975088 -0.000000087370655 0.000000086893571 1 -force C -0.000000074041392 0.000000098855368 -0.000000087483682 1 -force C 0.000000096373557 -0.000000089914444 -0.000000077790710 1 -force C 0.000000097783474 0.000000101506454 0.000000085636160 1 - -# Energy components: - A_diel = -0.0000000405040267 - Eewald = -204.8060192323239335 - EH = 21.4845608667072021 - Eloc = -29.2084155689725300 - Enl = -54.7416783738961286 - EvdW = -0.1030485828340691 - Exc = -159.7922063608591543 - Exc_core = 118.9077522843635109 - KE = 86.0250773337118630 -------------------------------------- - Etot = -222.2339776746072744 - TS = 0.0000519341801197 -------------------------------------- - F = -222.2340296087873810 - -LatticeMinimize: Iter: 0 F: -222.234029608787381 |grad|_K: 2.866e-01 t[s]: 114.50 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.127 +0.127 +0.127 +0.127 -# magnetic-moments Hf -0.000 -0.000 -0.000 -0.000 -# oxidation-state C -0.114 -0.114 -0.114 -0.114 -# magnetic-moments C +0.000 +0.000 +0.000 +0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 17.874 17.874 17.874 17.874 -# coordination-number C 6.132 6.132 6.132 6.132 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.035521 -EvdW_8 = -0.060800 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 116.07 - FillingsUpdate: mu: +0.312230561 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -222.299094697202520 |grad|_K: 4.992e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 118.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 119.47 - FillingsUpdate: mu: +0.326332454 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.06 -ElecMinimize: Iter: 1 F: -222.300604783362729 |grad|_K: 2.802e-06 alpha: 6.384e-01 linmin: 1.445e-06 t[s]: 120.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 121.72 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 122.83 - FillingsUpdate: mu: +0.322493591 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 2 F: -222.301026905758619 |grad|_K: 1.237e-06 alpha: 5.657e-01 linmin: 1.827e-05 t[s]: 124.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 125.08 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 126.20 - FillingsUpdate: mu: +0.322550003 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.1 -ElecMinimize: Iter: 3 F: -222.301105501207275 |grad|_K: 5.938e-07 alpha: 5.428e-01 linmin: 1.673e-06 t[s]: 127.67 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 128.49 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 129.60 - FillingsUpdate: mu: +0.323653209 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.11 -ElecMinimize: Iter: 4 F: -222.301125411167703 |grad|_K: 3.506e-07 alpha: 5.947e-01 linmin: 1.836e-06 t[s]: 131.03 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 131.85 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 132.97 - FillingsUpdate: mu: +0.321484571 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.18 -ElecMinimize: Iter: 5 F: -222.301130821196608 |grad|_K: 2.262e-07 alpha: 4.636e-01 linmin: 5.981e-09 t[s]: 134.40 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 135.22 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 136.33 - FillingsUpdate: mu: +0.322988896 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.21 -ElecMinimize: Iter: 6 F: -222.301133463932160 |grad|_K: 1.263e-07 alpha: 5.437e-01 linmin: -2.770e-07 t[s]: 137.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 138.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 139.70 - FillingsUpdate: mu: +0.322346388 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.19 -ElecMinimize: Iter: 7 F: -222.301134354553170 |grad|_K: 7.463e-08 alpha: 5.883e-01 linmin: 3.166e-08 t[s]: 141.16 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 141.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 143.10 - FillingsUpdate: mu: +0.322275006 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.3 -ElecMinimize: Iter: 8 F: -222.301134648511578 |grad|_K: 4.041e-08 alpha: 5.558e-01 linmin: -8.324e-09 t[s]: 144.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 145.34 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 146.46 - FillingsUpdate: mu: +0.321493076 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.35 -ElecMinimize: Iter: 9 F: -222.301134745618668 |grad|_K: 2.183e-08 alpha: 6.263e-01 linmin: 3.712e-08 t[s]: 147.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 148.71 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 149.82 - FillingsUpdate: mu: +0.321741121 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.32 -ElecMinimize: Iter: 10 F: -222.301134770668824 |grad|_K: 1.332e-08 alpha: 5.535e-01 linmin: -4.728e-09 t[s]: 151.25 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 6.109e-07 - -Computing DFT-D3 correction: -# coordination-number Hf 17.874 17.874 17.874 17.874 -# coordination-number C 6.132 6.132 6.132 6.132 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.035521 -EvdW_8 = -0.060800 -# Lattice vectors: -R = -[ 8.35067 9.54428e-06 8.19266e-05 ] -[ 9.54428e-06 8.35067 8.19202e-05 ] -[ 8.19266e-05 8.19202e-05 8.35072 ] -unit cell volume = 582.326 - -# Strain tensor in Cartesian coordinates: -[ 0.0202114 1.16604e-06 1.00091e-05 ] -[ 1.16604e-06 0.0202114 1.00083e-05 ] -[ 1.00091e-05 1.00083e-05 0.0202177 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -0.00152778 -1.46411e-07 -1.19345e-06 ] -[ -1.46411e-07 -0.00152778 -1.19347e-06 ] -[ -1.19345e-06 -1.19347e-06 -0.00152794 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000163562865 -0.000000151889925 -0.000000155033803 1 -ion Hf 0.000045582069225 4.175373514333648 4.175399179653985 1 -ion Hf 4.175373511091145 0.000045566436115 4.175399188209508 1 -ion Hf 4.175337329488606 4.175337334513151 0.000081765966592 1 -ion C 0.000040863038361 0.000040866231873 4.175358144042556 1 -ion C 0.000004692202715 4.175332497926862 0.000040866068495 1 -ion C 4.175332492560044 0.000004675683931 0.000040879176641 1 -ion C 4.175378229447561 4.175378232861319 4.175440066162091 1 - -# Forces in Cartesian coordinates: -force Hf -0.000000030872743 -0.000000052623941 -0.000000049510354 1 -force Hf -0.000000056024247 0.000000048884739 0.000000050612260 1 -force Hf 0.000000064888352 -0.000000041052136 0.000000042366829 1 -force Hf 0.000000062721107 0.000000073417747 -0.000000059344494 1 -force C -0.000000046561451 -0.000000055272720 0.000000059474043 1 -force C -0.000000034827180 0.000000036042232 -0.000000055322111 1 -force C 0.000000051349721 -0.000000028386509 -0.000000037935291 1 -force C 0.000000042405115 0.000000045989344 0.000000031425878 1 - -# Energy components: - A_diel = -0.0000000421897881 - Eewald = -200.7482013518104225 - EH = 22.5996227601775495 - Eloc = -33.9949504699941230 - Enl = -54.6238285951832268 - EvdW = -0.0963209827898993 - Exc = -159.5171215996615501 - Exc_core = 118.9074278831665765 - KE = 85.1722914193842655 -------------------------------------- - Etot = -222.3010809789006146 - TS = 0.0000537917682045 -------------------------------------- - F = -222.3011347706688241 - -LatticeMinimize: Iter: 1 F: -222.301134770668824 |grad|_K: 1.883e-01 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 158.34 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.165 +0.165 +0.165 +0.165 -# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.152 -0.152 -0.152 -0.152 -# magnetic-moments C +0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.907 16.907 16.907 16.907 -# coordination-number C 5.994 5.994 5.994 5.994 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.032207 -EvdW_8 = -0.052536 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 1 iterations at t[s]: 159.90 - FillingsUpdate: mu: +0.243667248 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -222.351717019580235 |grad|_K: 8.709e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 162.19 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 163.31 - FillingsUpdate: mu: +0.248607363 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.62 -ElecMinimize: Iter: 1 F: -222.356315669806776 |grad|_K: 4.811e-06 alpha: 6.391e-01 linmin: -1.304e-05 t[s]: 164.75 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 165.56 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 166.68 - FillingsUpdate: mu: +0.244620344 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00007 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.01 -ElecMinimize: Iter: 2 F: -222.357315753257069 |grad|_K: 2.174e-06 alpha: 4.415e-01 linmin: -3.486e-05 t[s]: 168.11 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 168.93 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 170.04 - FillingsUpdate: mu: +0.245870348 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00006 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.02 -ElecMinimize: Iter: 3 F: -222.357635665705345 |grad|_K: 1.204e-06 alpha: 7.106e-01 linmin: -1.021e-04 t[s]: 171.47 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 172.28 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 173.39 - FillingsUpdate: mu: +0.246037136 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00004 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.04 -ElecMinimize: Iter: 4 F: -222.357724241736918 |grad|_K: 6.317e-07 alpha: 6.426e-01 linmin: -1.749e-06 t[s]: 174.83 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 175.64 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 176.77 - FillingsUpdate: mu: +0.245787855 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00003 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 1.04 -ElecMinimize: Iter: 5 F: -222.357744730770065 |grad|_K: 4.302e-07 alpha: 5.407e-01 linmin: -3.362e-07 t[s]: 178.23 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 179.05 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 180.16 - FillingsUpdate: mu: +0.245647608 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00002 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.05 -ElecMinimize: Iter: 6 F: -222.357753356981192 |grad|_K: 2.734e-07 alpha: 4.908e-01 linmin: -3.424e-07 t[s]: 181.60 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 182.42 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 183.53 - FillingsUpdate: mu: +0.245693793 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 7 F: -222.357757934113920 |grad|_K: 1.538e-07 alpha: 6.449e-01 linmin: 6.381e-07 t[s]: 184.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 185.79 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 186.90 - FillingsUpdate: mu: +0.245926508 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 8 F: -222.357759353290220 |grad|_K: 8.508e-08 alpha: 6.315e-01 linmin: 3.160e-07 t[s]: 188.39 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 189.21 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 190.32 - FillingsUpdate: mu: +0.246019317 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.07 -ElecMinimize: Iter: 9 F: -222.357759744993245 |grad|_K: 4.926e-08 alpha: 5.698e-01 linmin: 2.619e-08 t[s]: 191.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 192.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 193.70 - FillingsUpdate: mu: +0.245500817 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.08 -ElecMinimize: Iter: 10 F: -222.357759875499170 |grad|_K: 3.069e-08 alpha: 5.663e-01 linmin: 1.748e-08 t[s]: 195.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 195.96 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 197.08 - FillingsUpdate: mu: +0.245383420 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.1 -ElecMinimize: Iter: 11 F: -222.357759930653799 |grad|_K: 2.080e-08 alpha: 6.166e-01 linmin: -2.566e-08 t[s]: 198.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 199.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 200.49 - FillingsUpdate: mu: +0.245414228 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.09 -ElecMinimize: Iter: 12 F: -222.357759951069056 |grad|_K: 1.343e-08 alpha: 4.970e-01 linmin: -6.360e-08 t[s]: 201.94 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 2.037e-06 - -Computing DFT-D3 correction: -# coordination-number Hf 16.907 16.907 16.907 16.907 -# coordination-number C 5.994 5.994 5.994 5.994 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.032207 -EvdW_8 = -0.052536 -# Lattice vectors: -R = -[ 8.66917 4.09672e-05 0.000337858 ] -[ 4.09672e-05 8.66917 0.000337856 ] -[ 0.000337857 0.000337855 8.66925 ] -unit cell volume = 651.533 - -# Strain tensor in Cartesian coordinates: -[ 0.0591233 5.00502e-06 4.12765e-05 ] -[ 5.00502e-06 0.0591233 4.12763e-05 ] -[ 4.12764e-05 4.12762e-05 0.0591335 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -0.000222847 6.50394e-08 -5.75838e-07 ] -[ 6.50394e-08 -0.000222847 -5.75851e-07 ] -[ -5.75838e-07 -5.75851e-07 -0.000220719 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000272767601 -0.000000319193810 -0.000000294909383 1 -ion Hf 0.000189071197564 4.334752933069314 4.334794884706649 1 -ion Hf 4.334753031025212 0.000189115222088 4.334794865019554 1 -ion Hf 4.334604588068291 4.334604572742357 0.000337527914379 1 -ion C 0.000168667701918 0.000168655961282 4.334625912847407 1 -ion C 0.000020278289406 4.334583911328771 0.000168672608535 1 -ion C 4.334584007276237 0.000020292732533 0.000168737051630 1 -ion C 4.334773393342447 4.334773356522850 4.334963680031663 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000020340782 0.000000025521198 0.000000009899876 1 -force Hf 0.000000019988706 -0.000000005750985 -0.000000002073622 1 -force Hf -0.000000002889045 0.000000016232919 -0.000000018485694 1 -force Hf -0.000000017144347 -0.000000020948566 0.000000022608809 1 -force C -0.000000002665864 0.000000023061497 -0.000000002717547 1 -force C -0.000000005127854 0.000000016746434 0.000000003142211 1 -force C -0.000000004797866 -0.000000033419865 -0.000000016407313 1 -force C 0.000000017593422 0.000000001029727 0.000000015710658 1 - -# Energy components: - A_diel = -0.0000002149175125 - Eewald = -193.3725440934978792 - EH = 24.7380977377243916 - Eloc = -42.8145458582961709 - Enl = -54.4336836351300803 - EvdW = -0.0847431171216909 - Exc = -159.0410807142179976 - Exc_core = 118.9068035152713492 - KE = 83.7440580910657815 -------------------------------------- - Etot = -222.3576382891199046 - TS = 0.0001216619491515 -------------------------------------- - F = -222.3577599510690561 - -LatticeMinimize: Iter: 2 F: -222.357759951069056 |grad|_K: 3.063e-02 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 209.12 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.232 +0.232 +0.232 +0.232 -# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.219 -0.219 -0.219 -0.219 -# magnetic-moments C +0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.684 16.684 16.684 16.684 -# coordination-number C 5.963 5.963 5.963 5.963 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031592 -EvdW_8 = -0.051052 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 210.67 - FillingsUpdate: mu: +0.378573759 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359313879450809 |grad|_K: 1.549e-06 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 212.98 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 214.09 - FillingsUpdate: mu: +0.374041015 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.32 -ElecMinimize: Iter: 1 F: -222.359458008818223 |grad|_K: 9.061e-07 alpha: 6.325e-01 linmin: 1.226e-07 t[s]: 215.53 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 216.35 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 217.47 - FillingsUpdate: mu: +0.373609345 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.941 -ElecMinimize: Iter: 2 F: -222.359497439307916 |grad|_K: 3.717e-07 alpha: 5.037e-01 linmin: 3.914e-06 t[s]: 218.95 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 219.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 220.88 - FillingsUpdate: mu: +0.374414994 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.04 -ElecMinimize: Iter: 3 F: -222.359506732075062 |grad|_K: 2.117e-07 alpha: 7.111e-01 linmin: -9.574e-08 t[s]: 222.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 223.14 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 224.25 - FillingsUpdate: mu: +0.375427758 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.1 -ElecMinimize: Iter: 4 F: -222.359509489817356 |grad|_K: 1.213e-07 alpha: 6.481e-01 linmin: -8.890e-08 t[s]: 225.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 226.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 227.63 - FillingsUpdate: mu: +0.375164820 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.12 -ElecMinimize: Iter: 5 F: -222.359510229729494 |grad|_K: 7.925e-08 alpha: 5.299e-01 linmin: -1.520e-08 t[s]: 229.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 229.89 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 231.01 - FillingsUpdate: mu: +0.374304055 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.11 -ElecMinimize: Iter: 6 F: -222.359510526041362 |grad|_K: 4.915e-08 alpha: 4.969e-01 linmin: -8.108e-09 t[s]: 232.51 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 233.32 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 234.44 - FillingsUpdate: mu: +0.380523044 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.14 -ElecMinimize: Iter: 7 F: -222.359510673414661 |grad|_K: 3.113e-08 alpha: 6.423e-01 linmin: 2.201e-09 t[s]: 235.88 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 236.70 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 237.81 - FillingsUpdate: mu: +0.380711274 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.18 -ElecMinimize: Iter: 8 F: -222.359510725121595 |grad|_K: 1.796e-08 alpha: 5.618e-01 linmin: 6.500e-09 t[s]: 239.25 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 240.07 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 241.18 - FillingsUpdate: mu: +0.377699296 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.18 -ElecMinimize: Iter: 9 F: -222.359510743426682 |grad|_K: 9.175e-09 alpha: 5.976e-01 linmin: -1.921e-09 t[s]: 242.63 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 4.606e-07 - -Computing DFT-D3 correction: -# coordination-number Hf 16.684 16.684 16.684 16.684 -# coordination-number C 5.963 5.963 5.963 5.963 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031592 -EvdW_8 = -0.051052 -# Lattice vectors: -R = -[ 8.73161 2.23059e-05 0.000506417 ] -[ 2.23059e-05 8.73161 0.000506419 ] -[ 0.000506392 0.000506394 8.73108 ] -unit cell volume = 665.667 - -# Strain tensor in Cartesian coordinates: -[ 0.0667522 2.72514e-06 6.18696e-05 ] -[ 2.72514e-06 0.0667522 6.18699e-05 ] -[ 6.18665e-05 6.18668e-05 0.066687 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -2.8916e-05 7.07659e-09 -2.43114e-07 ] -[ 7.07659e-09 -2.89163e-05 -2.43065e-07 ] -[ -2.43114e-07 -2.43065e-07 -2.82934e-05 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000212785205 -0.000000240673953 -0.000000265547874 1 -ion Hf 0.000264078092667 4.366059604019387 4.365792896358148 1 -ion Hf 4.366059769436442 0.000264112931399 4.365792817553829 1 -ion Hf 4.365817666697819 4.365817579448448 0.000506138028225 1 -ion C 0.000252926516051 0.000253006899462 4.365539653759101 1 -ion C 0.000010918480862 4.365806378833152 0.000252947288367 1 -ion C 4.365806459615637 0.000010836546842 0.000252942421902 1 -ion C 4.366070871942628 4.366070720740035 4.366046020985004 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000002501870 -0.000000003839660 0.000000012406448 1 -force Hf 0.000000004529756 0.000000002504595 -0.000000003913470 1 -force Hf -0.000000003496455 0.000000008753051 0.000000018359507 1 -force Hf 0.000000014033040 0.000000015088573 -0.000000003781455 1 -force C 0.000000000162167 -0.000000016993448 0.000000009765199 1 -force C -0.000000001888893 -0.000000005710945 -0.000000007850940 1 -force C 0.000000015050394 0.000000020268668 0.000000003648315 1 -force C -0.000000000537574 0.000000015179386 -0.000000002134848 1 - -# Energy components: - A_diel = -0.0000000342439802 - Eewald = -191.9941529385470460 - EH = 25.1542877188174927 - Eloc = -44.4810783815218898 - Enl = -54.4013482880358978 - EvdW = -0.0826438241860160 - Exc = -158.9556480674575880 - Exc_core = 118.9066830425155956 - KE = 83.4945267989487121 -------------------------------------- - Etot = -222.3593739737105466 - TS = 0.0001367697161400 -------------------------------------- - F = -222.3595107434266822 - -LatticeMinimize: Iter: 3 F: -222.359510743426682 |grad|_K: 4.044e-03 alpha: 1.000e+00 linmin: -1.000e+00 t[s]: 249.72 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.245 +0.245 +0.245 +0.245 -# magnetic-moments Hf +0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.232 -0.232 -0.232 -0.232 -# magnetic-moments C +0.000 -0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.650 16.650 16.650 16.650 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031503 -EvdW_8 = -0.050838 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 251.28 - FillingsUpdate: mu: +0.360951312 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359538143981922 |grad|_K: 2.250e-07 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 253.58 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 254.69 - FillingsUpdate: mu: +0.359149579 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.41 -ElecMinimize: Iter: 1 F: -222.359541153942587 |grad|_K: 1.314e-07 alpha: 6.262e-01 linmin: 2.228e-08 t[s]: 256.17 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 256.99 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 258.11 - FillingsUpdate: mu: +0.361700172 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.938 -ElecMinimize: Iter: 2 F: -222.359541947806548 |grad|_K: 5.374e-08 alpha: 4.837e-01 linmin: 5.771e-07 t[s]: 259.55 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 260.37 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 261.49 - FillingsUpdate: mu: +0.368640792 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.997 -ElecMinimize: Iter: 3 F: -222.359542152596902 |grad|_K: 3.096e-08 alpha: 7.472e-01 linmin: -3.667e-09 t[s]: 262.94 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 263.77 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 264.88 - FillingsUpdate: mu: +0.367101558 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.98 -ElecMinimize: Iter: 4 F: -222.359542210338986 |grad|_K: 1.765e-08 alpha: 6.343e-01 linmin: 1.704e-09 t[s]: 266.33 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 267.15 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 268.26 - FillingsUpdate: mu: +0.360916440 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.888 -ElecMinimize: Iter: 5 F: -222.359542225966351 |grad|_K: 1.126e-08 alpha: 5.283e-01 linmin: -8.613e-09 t[s]: 269.74 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.008e-07 - -Computing DFT-D3 correction: -# coordination-number Hf 16.650 16.650 16.650 16.650 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031503 -EvdW_8 = -0.050838 -# Lattice vectors: -R = -[ 8.74076 1.99991e-05 0.000587402 ] -[ 1.99991e-05 8.74076 0.000587388 ] -[ 0.00058737 0.000587356 8.74002 ] -unit cell volume = 667.746 - -# Strain tensor in Cartesian coordinates: -[ 0.0678702 2.44332e-06 7.17637e-05 ] -[ 2.44332e-06 0.0678702 7.17619e-05 ] -[ 7.17597e-05 7.1758e-05 0.0677797 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.70246e-06 1.0044e-08 -1.76326e-07 ] -[ 1.0044e-08 -1.70271e-06 -1.76362e-07 ] -[ -1.76326e-07 -1.76362e-07 -1.52683e-06 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000217727565 -0.000000272439435 -0.000000230607623 1 -ion Hf 0.000303419991629 4.370675429041593 4.370305280597720 1 -ion Hf 4.370675534739616 0.000303460632444 4.370305295552123 1 -ion Hf 4.370391853426870 4.370391815183388 0.000587080906041 1 -ion C 0.000293405060347 0.000293408895074 4.370011609681007 1 -ion C 0.000009743229514 4.370381687867564 0.000293385329580 1 -ion C 4.370381803647501 0.000009744222043 0.000293432937896 1 -ion C 4.370685495143340 4.370685441109170 4.370598901223796 1 - -# Forces in Cartesian coordinates: -force Hf -0.000000000523634 0.000000009476383 -0.000000005837429 1 -force Hf 0.000000012946733 0.000000012599692 -0.000000001159241 1 -force Hf 0.000000007779635 -0.000000000735613 -0.000000000596021 1 -force Hf 0.000000004310841 -0.000000005898654 0.000000007332535 1 -force C 0.000000004928863 0.000000003946478 -0.000000001845094 1 -force C -0.000000004395886 0.000000012761551 0.000000013745533 1 -force C 0.000000002829400 0.000000000087775 -0.000000004727148 1 -force C 0.000000007844987 0.000000005789103 0.000000008170730 1 - -# Energy components: - A_diel = -0.0000000310867839 - Eewald = -191.7946639844369372 - EH = 25.2150572078592745 - Eloc = -44.7229292006874317 - Enl = -54.3967776658142910 - EvdW = -0.0823412079835140 - Exc = -158.9434090063687677 - Exc_core = 118.9066668032456562 - KE = 83.4589933763491842 -------------------------------------- - Etot = -222.3594037089235655 - TS = 0.0001385170427945 -------------------------------------- - F = -222.3595422259663508 - -LatticeMinimize: Iter: 4 F: -222.359542225966351 |grad|_K: 2.344e-04 alpha: 1.000e+00 linmin: -9.928e-01 t[s]: 276.90 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.246 +0.246 +0.246 +0.246 -# magnetic-moments Hf +0.000 +0.000 +0.000 +0.000 -# oxidation-state C -0.234 -0.233 -0.234 -0.234 -# magnetic-moments C +0.000 +0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.649 16.649 16.649 16.649 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050826 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 278.49 - FillingsUpdate: mu: +0.363539203 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359542333553748 |grad|_K: 1.793e-08 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 280.87 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 281.99 - FillingsUpdate: mu: +0.359420051 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.64 -ElecMinimize: Iter: 1 F: -222.359542345843181 |grad|_K: 9.168e-09 alpha: 4.024e-01 linmin: -5.186e-08 t[s]: 283.44 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 284.26 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 285.37 - FillingsUpdate: mu: +0.359522535 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.723 -ElecMinimize: Iter: 2 F: -222.359542350891530 |grad|_K: 4.600e-09 alpha: 6.323e-01 linmin: -9.914e-08 t[s]: 286.82 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.856e-08 - -Computing DFT-D3 correction: -# coordination-number Hf 16.649 16.649 16.649 16.649 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050826 -# Lattice vectors: -R = -[ 8.7413 1.6619e-05 0.00064683 ] -[ 1.6619e-05 8.7413 0.000646828 ] -[ 0.000646799 0.000646797 8.7405 ] -unit cell volume = 667.865 - -# Strain tensor in Cartesian coordinates: -[ 0.0679361 2.03036e-06 7.9024e-05 ] -[ 2.03036e-06 0.0679361 7.90238e-05 ] -[ 7.90202e-05 7.902e-05 0.0678385 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -1.63498e-07 5.81406e-09 -9.78105e-08 ] -[ 5.81406e-09 -1.63713e-07 -9.78095e-08 ] -[ -9.78105e-08 -9.78095e-08 -9.38024e-08 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000237044624 -0.000000254134477 -0.000000260541125 1 -ion Hf 0.000331476494732 4.370975095875225 4.370575329694990 1 -ion Hf 4.370975135317167 0.000331469104269 4.370575340701976 1 -ion Hf 4.370660036683621 4.370660000437031 0.000646537020412 1 -ion C 0.000323120615229 0.000323125643126 4.370251935554797 1 -ion C 0.000008018836188 4.370651635517071 0.000323151820434 1 -ion C 4.370651671253455 0.000008036029929 0.000323121796136 1 -ion C 4.370983405872497 4.370983391449005 4.370898700914454 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000001379478 0.000000007591333 0.000000000137413 1 -force Hf 0.000000004177376 0.000000006721171 0.000000000045494 1 -force Hf 0.000000003398808 0.000000005017143 0.000000002392661 1 -force Hf 0.000000000945018 -0.000000000599303 0.000000001653421 1 -force C 0.000000003331262 0.000000002201509 0.000000002419144 1 -force C 0.000000004383419 -0.000000003326048 -0.000000003710925 1 -force C 0.000000007202433 0.000000004515077 0.000000000706939 1 -force C 0.000000000893180 0.000000002193893 0.000000001027917 1 - -# Energy components: - A_diel = -0.0000000309262255 - Eewald = -191.7832523969109957 - EH = 25.2185615577279840 - Eloc = -44.7367775387542466 - Enl = -54.3965387316494926 - EvdW = -0.0823239044291002 - Exc = -158.9427130821189280 - Exc_core = 118.9066658684398021 - KE = 83.4569744984497959 -------------------------------------- - Etot = -222.3594037601713751 - TS = 0.0001385907201428 -------------------------------------- - F = -222.3595423508915303 - -LatticeMinimize: Iter: 5 F: -222.359542350891530 |grad|_K: 2.589e-05 alpha: 1.000e+00 linmin: -8.486e-01 t[s]: 293.83 - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 -# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.234 -0.234 -0.234 -0.234 -# magnetic-moments C +0.000 +0.000 +0.000 -0.000 - - -Computing DFT-D3 correction: -# coordination-number Hf 16.648 16.648 16.648 16.648 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050825 - --------- Electronic minimization ----------- - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 295.38 - FillingsUpdate: mu: +0.359573201 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] -ElecMinimize: Iter: 0 F: -222.359542353467816 |grad|_K: 5.160e-09 alpha: 1.000e+00 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 297.68 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 298.80 - FillingsUpdate: mu: +0.357976346 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.601 -ElecMinimize: Iter: 1 F: -222.359542354483267 |grad|_K: 2.016e-09 alpha: 4.014e-01 linmin: -3.169e-06 t[s]: 300.24 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 301.06 - Linear fluid (dielectric constant: 78.4, screening length: 8.12261 Bohr) occupying 0.000000 of unit cell: Completed after 0 iterations at t[s]: 302.17 - FillingsUpdate: mu: +0.358767988 nElectrons: 64.000000 magneticMoment: [ Abs: 0.00000 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.624 -ElecMinimize: Iter: 2 F: -222.359542354746850 |grad|_K: 1.277e-09 alpha: 6.761e-01 linmin: -1.315e-06 t[s]: 303.62 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 1.747e-08 - -Computing DFT-D3 correction: -# coordination-number Hf 16.648 16.648 16.648 16.648 -# coordination-number C 5.959 5.959 5.959 5.959 -# diagonal-C6 Hf 420.98 420.98 420.98 420.98 -# diagonal-C6 C 18.21 18.21 18.21 18.21 -EvdW_6 = -0.031498 -EvdW_8 = -0.050825 -# Lattice vectors: -R = -[ 8.74136 1.46017e-05 0.000680805 ] -[ 1.46017e-05 8.74136 0.000680802 ] -[ 0.000680775 0.000680773 8.74053 ] -unit cell volume = 667.876 - -# Strain tensor in Cartesian coordinates: -[ 0.0679426 1.78391e-06 8.31748e-05 ] -[ 1.78391e-06 0.0679426 8.31745e-05 ] -[ 8.31712e-05 8.31709e-05 0.067842 ] - -# Stress tensor in Cartesian coordinates [Eh/a0^3]: -[ -7.8011e-08 3.34243e-09 -5.5445e-08 ] -[ 3.34243e-09 -7.78973e-08 -5.53579e-08 ] -[ -5.5445e-08 -5.53579e-08 -5.17006e-08 ] - -# Ionic positions in cartesian coordinates: -ion Hf -0.000000244350877 -0.000000235966726 -0.000000262289947 1 -ion Hf 0.000347459101582 4.371018683226609 4.370606777337351 1 -ion Hf 4.371018671527632 0.000347455658551 4.370606797896571 1 -ion Hf 4.370685567020687 4.370685562721551 0.000680517501112 1 -ion C 0.000340108522546 0.000340109565805 4.370266404656395 1 -ion C 0.000007014915717 4.370678195452665 0.000340122623384 1 -ion C 4.370678235244556 0.000007033307455 0.000340110527201 1 -ion C 4.371025923428130 4.371025952099859 4.370947140642005 1 - -# Forces in Cartesian coordinates: -force Hf 0.000000004544901 0.000000001632361 0.000000000968687 1 -force Hf 0.000000003862626 0.000000002639516 0.000000001426635 1 -force Hf 0.000000003661957 0.000000004950466 0.000000000297487 1 -force Hf 0.000000003003861 0.000000004811429 -0.000000000323347 1 -force C 0.000000006685507 0.000000006496822 -0.000000003226512 1 -force C 0.000000004428396 0.000000007607479 -0.000000000226469 1 -force C 0.000000003706315 -0.000000001648354 0.000000001834051 1 -force C 0.000000005858451 0.000000000531139 0.000000007367986 1 - -# Energy components: - A_diel = -0.0000000309094278 - Eewald = -191.7822637495885942 - EH = 25.2187886038344367 - Eloc = -44.7378986603677831 - Enl = -54.3964586018906857 - EvdW = -0.0823224054329827 - Exc = -158.9426314472692638 - Exc_core = 118.9066657781638270 - KE = 83.4567167708445794 -------------------------------------- - Etot = -222.3594037426159389 - TS = 0.0001386121309179 -------------------------------------- - F = -222.3595423547468499 - -LatticeMinimize: Iter: 6 F: -222.359542354746850 |grad|_K: 1.344e-05 alpha: 1.000e+00 linmin: -9.979e-01 t[s]: 310.20 -LatticeMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - -#--- Lowdin population analysis --- -# oxidation-state Hf +0.247 +0.247 +0.247 +0.247 -# magnetic-moments Hf -0.000 -0.000 +0.000 -0.000 -# oxidation-state C -0.234 -0.234 -0.234 -0.234 -# magnetic-moments C +0.000 +0.000 +0.000 -0.000 - - -Dumping 'fillings' ... done -Dumping 'wfns' ... done -Dumping 'fluidState' ... done -Dumping 'ionpos' ... done -Dumping 'force' ... done -Dumping 'lattice' ... done -Dumping 'n_up' ... done -Dumping 'n_dn' ... done -Dumping 'tau_up' ... done -Dumping 'tau_dn' ... done -Dumping 'd_tot' ... done -Dumping 'V_fluidTot' ... done -Dumping 'eigenvals' ... done -Dumping 'bandProjections' ... done -Dumping 'eigStats' ... - eMin: -1.878213 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.357956 at state 35 ( [ +0.000000 -0.285714 +0.000000 ] spin 1 ) - mu : +0.358768 - LUMO: +0.359327 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - eMax: +0.596252 at state 342 ( [ -0.142857 -0.142857 -0.142857 ] spin 1 ) - HOMO-LUMO gap: +0.001372 - Optical gap : +0.019955 at state 7 ( [ +0.000000 +0.142857 +0.000000 ] spin 1 ) -Dumping 'Ecomponents' ... done -Dumping 'nbound' ... done -Dumping 'kPts' ... done -Dumping 'dosUp' ... done. -Dumping 'dosDn' ... done. -End date and time: Tue Apr 2 13:06:43 2024 (Duration: 0-0:05:14.92) -Done! - -PROFILER: augmentDensityGrid 0.002453 +/- 0.001717 s, 264 calls, 0.647710 s total -PROFILER: augmentDensityGridGrad 0.025851 +/- 0.011044 s, 158 calls, 4.084398 s total -PROFILER: augmentDensitySpherical 0.000371 +/- 0.000160 s, 45144 calls, 16.735371 s total -PROFILER: augmentDensitySphericalGrad 0.000415 +/- 0.000174 s, 33176 calls, 13.780831 s total -PROFILER: augmentOverlap 0.000244 +/- 0.000141 s, 97816 calls, 23.885533 s total -PROFILER: ColumnBundle::randomize 0.000310 +/- 0.000007 s, 171 calls, 0.053018 s total -PROFILER: diagouterI 0.001183 +/- 0.000216 s, 23085 calls, 27.299472 s total -PROFILER: EdensityAndVscloc 0.009074 +/- 0.003702 s, 133 calls, 1.206800 s total -PROFILER: EnlAndGrad 0.000671 +/- 0.000101 s, 49250 calls, 33.025529 s total -PROFILER: ExCorrCommunication 0.000660 +/- 0.001208 s, 933 calls, 0.615409 s total -PROFILER: ExCorrFunctional 0.000061 +/- 0.000106 s, 169 calls, 0.010293 s total -PROFILER: ExCorrTotal 0.003962 +/- 0.002855 s, 169 calls, 0.669629 s total -PROFILER: Idag_DiagV_I 0.002135 +/- 0.000532 s, 15391 calls, 32.856472 s total -PROFILER: initWeights 0.101311 +/- 0.000000 s, 1 calls, 0.101311 s total -PROFILER: inv(matrix) 0.000221 +/- 0.000064 s, 21033 calls, 4.644384 s total -PROFILER: matrix::diagonalize 0.001036 +/- 0.000609 s, 37965 calls, 39.345653 s total -PROFILER: matrix::set 0.000009 +/- 0.000002 s, 343446 calls, 2.983066 s total -PROFILER: orthoMatrix(matrix) 0.000204 +/- 0.000390 s, 23086 calls, 4.700715 s total -PROFILER: RadialFunctionR::transform 0.004136 +/- 0.007337 s, 113 calls, 0.467328 s total -PROFILER: reduceKmesh 0.000003 +/- 0.000000 s, 1 calls, 0.000003 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.079528 +/- 0.010108 s, 22 calls, 1.749610 s total -PROFILER: WavefunctionDrag 0.625887 +/- 0.081402 s, 7 calls, 4.381211 s total -PROFILER: Y*M 0.000020 +/- 0.000004 s, 227261 calls, 4.547919 s total -PROFILER: Y1^Y2 0.000030 +/- 0.000079 s, 177677 calls, 5.281989 s total - -MEMUSAGE: ColumnBundle 1.497081 GB -MEMUSAGE: complexScalarFieldTilde 0.000954 GB -MEMUSAGE: IndexArrays 0.033477 GB -MEMUSAGE: matrix 0.126654 GB -MEMUSAGE: misc 0.001647 GB -MEMUSAGE: ScalarField 0.013828 GB -MEMUSAGE: ScalarFieldTilde 0.011015 GB -MEMUSAGE: Total 1.573260 GB diff --git a/tests/jdftx/io/example_files/problem1.out b/tests/jdftx/io/example_files/problem1.out deleted file mode 100644 index f0335706e7..0000000000 --- a/tests/jdftx/io/example_files/problem1.out +++ /dev/null @@ -1,494 +0,0 @@ - -*************** JDFTx 1.7.0 (git hash 7a8a2210) *************** - -Start date and time: Tue Sep 10 15:38:35 2024 -Executable /global/cfs/cdirs/m4025/Software/Perlmutter/JDFTx/build-gpu/jdftx with command-line: -o output.out -i inputs.in -Running on hosts (process indices): login08 (0) -Divided in process groups (process indices): 0 (0) -Resource initialization completed at t[s]: 0.00 -Run totals: 1 processes, 128 threads, 0 GPUs - - -Input parsed successfully to the following command list (including defaults): - -band-projection-params yes no -basis kpoint-dependent -converge-empty-states yes -coords-type Lattice -core-overlap-check none -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End State Forces ElecDensity KEdensity Dtot VfluidTot BandEigs BandProjections EigStats Ecomponents BoundCharge DOS -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump -dump-name jdftx.$VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -elec-initial-magnetization 0.000000 no -elec-smearing Fermi 0.001 -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-07 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 -ion-species GBRV_v1.5/$ID_pbe_v1.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 -latt-move-scale 0 0 0 -latt-scale 1 1 1 -lattice \ - 0.000000000000000 5.158952320228000 5.158952320228000 \ - 5.158952320228000 0.000000000000000 5.158952320228000 \ - 5.158952320228000 5.158952320228000 0.000000000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype z-spin -subspace-rotation-factor 1 yes -symmetries none -symmetry-threshold 0.0001 -van-der-waals D3 - - -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 0 5.15895 5.15895 ] -[ 5.15895 0 5.15895 ] -[ 5.15895 5.15895 0 ] -unit cell volume = 274.609 -G = -[ -0.608959 0.608959 0.608959 ] -[ 0.608959 -0.608959 0.608959 ] -[ 0.608959 0.608959 -0.608959 ] -Minimum fftbox size, Smin = [ 36 36 36 ] -Chosen fftbox size, S = [ 36 36 36 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 0 5.15895 5.15895 ] -[ 5.15895 0 5.15895 ] -[ 5.15895 5.15895 0 ] -unit cell volume = 274.609 -G = -[ -0.608959 0.608959 0.608959 ] -[ 0.608959 -0.608959 0.608959 ] -[ 0.608959 0.608959 -0.608959 ] -Minimum fftbox size, Smin = [ 32 32 32 ] -Chosen fftbox size, S = [ 32 32 32 ] - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/global/u2/r/ravish/Project-BEAST/Software/Perlmutter/JDFTx/build-gpu/pseudopotentials/GBRV_v1.5/si_pbe_v1.uspp': - Title: Si. Created by USPP 7.3.6 on 14-9-2013 - Reference state energy: -4.599342. 4 valence electrons in orbitals: - |300> occupation: 2 eigenvalue: -0.397366 - |310> occupation: 2 eigenvalue: -0.149981 - lMax: 2 lLocal: 3 QijEcut: 5 - 6 projectors sampled on a log grid with 627 points: - l: 0 eig: -0.397364 rCut: 1.6 - l: 0 eig: 1.000000 rCut: 1.6 - l: 1 eig: -0.149982 rCut: 1.6 - l: 1 eig: 1.000000 rCut: 1.6 - l: 2 eig: -0.100000 rCut: 1.7 - l: 2 eig: 0.100000 rCut: 1.7 - Partial core density with radius 1.45 - Transforming core density to a uniform radial grid of dG=0.02 with 1823 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1823 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1823 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.70 bohrs. - -Initialized 1 species with 2 total atoms. - -Folded 1 k-points by 1x1x1 to 1 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 8.000000 nBands: 8 nStates: 2 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 1211.000 , ideal nbasis = 1173.150 - ------ Initializing Supercell corresponding to k-point mesh ----- -Lattice vector linear combinations in supercell: -[ 1 0 0 ] -[ 0 1 0 ] -[ 0 0 1 ] -Supercell lattice vectors: -[ 0 5.15895 5.15895 ] -[ 5.15895 0 5.15895 ] -[ 5.15895 5.15895 0 ] - -Initializing DFT-D3 calculator: - Parameters set for gga-PBE functional - s6: 1.000 s_r6: 1.217 - s8: 0.722 s_r8: 1.000 - Per-atom parameters loaded for: - Si: sqrtQ[a0]: 4.883 Rcov[a0]: 1.965 CN: [ 0.00 0.95 1.94 2.94 3.87 ] - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 2.343107 bohr. -Real space sum over 1331 unit cells with max indices [ 5 5 5 ] -Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] - -Computing DFT-D3 correction: -# coordination-number Si 3.934 3.934 -# diagonal-C6 Si 150.98 150.98 -EvdW_6 = -0.004812 -EvdW_8 = -0.005928 - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -Si pseudo-atom occupations: s ( 2 ) p ( 2 ) - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.05457 Tot: +0.00000 ] -LCAOMinimize: Iter: 0 F: -7.2060510211628657 |grad|_K: 1.886e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.09119 Tot: -0.00000 ] -LCAOMinimize: Iter: 1 F: -7.2063685916832334 |grad|_K: 5.834e-04 alpha: 1.124e+00 linmin: 3.817e-02 cgtest: -2.788e-01 t[s]: 6.44 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.10044 Tot: -0.00000 ] -LCAOMinimize: Iter: 2 F: -7.2063783123606422 |grad|_K: 4.380e-04 alpha: 4.429e-01 linmin: -3.831e-04 cgtest: 3.223e-01 t[s]: 7.76 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.11391 Tot: -0.00000 ] -LCAOMinimize: Iter: 3 F: -7.2063896542225114 |grad|_K: 3.934e-04 alpha: 7.264e-01 linmin: -1.849e-03 cgtest: -6.260e-02 t[s]: 9.08 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.13174 Tot: +0.00000 ] -LCAOMinimize: Iter: 4 F: -7.2063983436458487 |grad|_K: 2.576e-04 alpha: 6.875e-01 linmin: -1.255e-03 cgtest: -1.394e-02 t[s]: 10.38 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.14539 Tot: -0.00000 ] -LCAOMinimize: Iter: 5 F: -7.2064026255138733 |grad|_K: 2.928e-04 alpha: 7.926e-01 linmin: 2.751e-05 cgtest: -1.985e-03 t[s]: 11.67 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 2.377785e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.16979 Tot: -0.00000 ] -LCAOMinimize: Iter: 6 F: -7.2064145465652478 |grad|_K: 4.104e-04 alpha: -4.785e+00 linmin: -2.744e-01 cgtest: 8.230e-01 t[s]: 12.87 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.21360 Tot: -0.00000 ] -LCAOMinimize: Iter: 7 F: -7.2064582445430823 |grad|_K: 5.688e-04 alpha: -6.242e+00 linmin: -4.125e-01 cgtest: 5.302e-01 t[s]: 14.12 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.32915 Tot: -0.00000 ] -LCAOMinimize: Iter: 8 F: -7.2066004047815957 |grad|_K: 1.034e-03 alpha: -1.592e+00 linmin: -6.341e-01 cgtest: 7.738e-01 t[s]: 15.27 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.68434 Tot: -0.00000 ] -LCAOMinimize: Iter: 9 F: -7.2073500232162235 |grad|_K: 1.846e-03 alpha: -1.050e+00 linmin: -8.010e-01 cgtest: 8.417e-01 t[s]: 16.42 -LCAOMinimize: Wrong curvature in test step, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.43536 Tot: -0.00000 ] -LCAOMinimize: Iter: 10 F: -7.2103485096127606 |grad|_K: 3.208e-03 alpha: -1.366e+00 linmin: -7.654e-01 cgtest: 1.041e+00 t[s]: 17.65 -LCAOMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 3.000000e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] -LCAOMinimize: Iter: 11 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 2.201e+00 linmin: 4.136e-01 cgtest: -9.295e-01 t[s]: 19.36 -LCAOMinimize: Bad step direction: g.d > 0. -LCAOMinimize: Undoing step. -LCAOMinimize: Step failed: resetting search direction. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.28688 Tot: +0.00000 ] -LCAOMinimize: Iter: 12 F: -7.2179654164556606 |grad|_K: 1.170e-03 alpha: 0.000e+00 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.24853 Tot: -0.00000 ] -LCAOMinimize: Iter: 13 F: -7.2180555951093464 |grad|_K: 7.587e-04 alpha: 7.950e-01 linmin: -7.516e-03 cgtest: 2.479e-02 t[s]: 21.58 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.19886 Tot: -0.00000 ] -LCAOMinimize: Iter: 14 F: -7.2180998548815367 |grad|_K: 3.652e-04 alpha: 9.374e-01 linmin: 1.156e-02 cgtest: -1.118e-01 t[s]: 22.91 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.17324 Tot: -0.00000 ] -LCAOMinimize: Iter: 15 F: -7.2181096351240921 |grad|_K: 1.386e-04 alpha: 9.246e-01 linmin: 5.775e-03 cgtest: 8.217e-02 t[s]: 24.24 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16897 Tot: -0.00000 ] -LCAOMinimize: Iter: 16 F: -7.2181109823561300 |grad|_K: 3.571e-05 alpha: 8.698e-01 linmin: 7.178e-04 cgtest: -2.935e-03 t[s]: 25.54 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16861 Tot: +0.00000 ] -LCAOMinimize: Iter: 17 F: -7.2181110936109594 |grad|_K: 1.897e-05 alpha: 1.078e+00 linmin: -1.383e-04 cgtest: 1.314e-03 t[s]: 27.09 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: -0.00000 ] -LCAOMinimize: Iter: 18 F: -7.2181111110007334 |grad|_K: 7.173e-06 alpha: 5.964e-01 linmin: 2.592e-05 cgtest: -7.444e-04 t[s]: 28.44 -LCAOMinimize: Converged (|Delta F|<1.000000e-06 for 2 iters). - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - DFT-D3 dispersion correction: - S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010) - - Total energy minimization with Auxiliary Hamiltonian: - C. Freysoldt, S. Boeck, and J. Neugebauer, Phys. Rev. B 79, 241103(R) (2009) - - Linear-tetrahedron sampling for density of states: - G. Lehmann and M. Taut, Phys. status solidi (b) 54, 469 (1972) - - Smooth electrostatic potentials by atom-potential subtraction: - R. Sundararaman and Y. Ping, J. Chem. Phys. 146, 104109 (2017) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 29.13 - - -Computing DFT-D3 correction: -# coordination-number Si 3.934 3.934 -# diagonal-C6 Si 150.98 150.98 -EvdW_6 = -0.004812 -EvdW_8 = -0.005928 - --------- Electronic minimization ----------- - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 3.16865 Tot: +0.00000 ] -ElecMinimize: Iter: 0 F: -7.218111111000731 |grad|_K: 1.596e-03 alpha: 1.000e+00 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 2.67018 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1 -ElecMinimize: Iter: 1 F: -7.314930529295577 |grad|_K: 6.688e-04 alpha: 1.962e+00 linmin: 2.023e-04 t[s]: 34.27 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.90161 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.44 -ElecMinimize: Iter: 2 F: -7.331147917432828 |grad|_K: 3.300e-04 alpha: 1.855e+00 linmin: 1.947e-03 t[s]: 37.38 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.54288 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 1.08 -ElecMinimize: Iter: 3 F: -7.333840528387865 |grad|_K: 2.269e-04 alpha: 1.372e+00 linmin: -4.908e-04 t[s]: 40.44 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.45008 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.614 -ElecMinimize: Iter: 4 F: -7.334334462613685 |grad|_K: 1.187e-04 alpha: 4.912e-01 linmin: 1.945e-04 t[s]: 43.42 -ElecMinimize: Predicted alpha/alphaT>3.000000, increasing alphaT to 1.473606e+00. - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.29274 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.626 -ElecMinimize: Iter: 5 F: -7.334725950453189 |grad|_K: 7.518e-05 alpha: 1.434e+00 linmin: 4.243e-03 t[s]: 47.13 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.18116 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.587 -ElecMinimize: Iter: 6 F: -7.334891992565254 |grad|_K: 4.689e-05 alpha: 1.550e+00 linmin: 1.492e-03 t[s]: 49.99 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.11646 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.631 -ElecMinimize: Iter: 7 F: -7.334953056442439 |grad|_K: 3.191e-05 alpha: 1.460e+00 linmin: 4.656e-04 t[s]: 52.81 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.08269 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.562 -ElecMinimize: Iter: 8 F: -7.334974776451476 |grad|_K: 2.114e-05 alpha: 1.101e+00 linmin: 2.640e-05 t[s]: 55.73 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.04059 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.675 -ElecMinimize: Iter: 9 F: -7.334991374910615 |grad|_K: 1.637e-05 alpha: 1.911e+00 linmin: 7.299e-05 t[s]: 58.55 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 1.00078 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.672 -ElecMinimize: Iter: 10 F: -7.335002392399978 |grad|_K: 1.488e-05 alpha: 2.118e+00 linmin: -6.714e-05 t[s]: 61.53 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.97456 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.567 -ElecMinimize: Iter: 11 F: -7.335007851821042 |grad|_K: 1.114e-05 alpha: 1.260e+00 linmin: -1.102e-04 t[s]: 64.50 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.95317 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.498 -ElecMinimize: Iter: 12 F: -7.335011052651584 |grad|_K: 8.698e-06 alpha: 1.326e+00 linmin: 1.850e-04 t[s]: 67.43 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.92482 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.572 -ElecMinimize: Iter: 13 F: -7.335014280075201 |grad|_K: 6.494e-06 alpha: 2.201e+00 linmin: -1.274e-04 t[s]: 70.40 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.91250 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.587 -ElecMinimize: Iter: 14 F: -7.335015485779708 |grad|_K: 4.500e-06 alpha: 1.468e+00 linmin: 8.020e-07 t[s]: 73.34 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90641 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.5 -ElecMinimize: Iter: 15 F: -7.335015968271279 |grad|_K: 3.228e-06 alpha: 1.225e+00 linmin: 1.150e-05 t[s]: 76.25 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.90001 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.605 -ElecMinimize: Iter: 16 F: -7.335016345232528 |grad|_K: 2.207e-06 alpha: 1.862e+00 linmin: 2.772e-05 t[s]: 79.06 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89542 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.589 -ElecMinimize: Iter: 17 F: -7.335016526873755 |grad|_K: 1.803e-06 alpha: 1.919e+00 linmin: -7.733e-06 t[s]: 81.86 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.89179 Tot: +0.00000 ] - SubspaceRotationAdjust: set factor to 0.533 -ElecMinimize: Iter: 18 F: -7.335016626186356 |grad|_K: 1.500e-06 alpha: 1.571e+00 linmin: 6.628e-06 t[s]: 84.70 - FillingsUpdate: mu: +0.300000000 nElectrons: 8.000000 magneticMoment: [ Abs: 0.88872 Tot: -0.00000 ] - SubspaceRotationAdjust: set factor to 0.496 -ElecMinimize: Iter: 19 F: -7.335016688854340 |grad|_K: 1.199e-06 alpha: 1.434e+00 linmin: 9.772e-06 t[s]: 87.56 -ElecMinimize: Converged (|Delta F|<1.000000e-07 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian -Converging empty states (this may take a while): |deigs|: 3.202e-08 - -Computing DFT-D3 correction: -# coordination-number Si 3.934 3.934 -# diagonal-C6 Si 150.98 150.98 -EvdW_6 = -0.004812 -EvdW_8 = -0.005928 - -# Ionic positions in lattice coordinates: -ion Si 0.000000000000000 0.000000000000000 0.000000000000000 1 -ion Si 0.250000000000000 0.250000000000000 0.250000000000000 1 - -# Forces in Lattice coordinates: -force Si 0.000859464135717 0.000906836380059 0.000113864995595 1 -force Si 0.000830571877313 0.000889653496390 0.000137291291108 1 - -# Energy components: - Eewald = -8.3533209221888320 - EH = 0.8497405622654524 - Eloc = -2.5486010688198264 - Enl = 1.5155504684220684 - EvdW = -0.0107407148695581 - Exc = -4.4496334693684680 - Exc_core = 1.6535529268824802 - KE = 4.0084355288223428 -------------------------------------- - Etot = -7.3350166888543402 - -IonicMinimize: Iter: 0 F: -7.335016688854340 |grad|_K: 2.203e-06 t[s]: 90.85 -IonicMinimize: Converged (|grad|_K<1.000000e-04). - -#--- Lowdin population analysis --- -# oxidation-state Si +0.123 +0.124 -# magnetic-moments Si +0.719 -0.719 - - -Dumping 'jdftx.fillings' ... done -Dumping 'jdftx.wfns' ... done -Dumping 'jdftx.force' ... done -Dumping 'jdftx.n_up' ... done -Dumping 'jdftx.n_dn' ... done -Dumping 'jdftx.tau_up' ... done -Dumping 'jdftx.tau_dn' ... done -Dumping 'jdftx.d_tot' ... done -Dumping 'jdftx.eigenvals' ... done -Dumping 'jdftx.bandProjections' ... done -Dumping 'jdftx.eigStats' ... - eMin: -0.185024 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO: +0.255923 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - mu : +0.300000 - LUMO: +0.342779 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) - eMax: +0.378059 at state 0 ( [ +0.000000 +0.000000 +0.000000 ] spin 1 ) - HOMO-LUMO gap: +0.086855 - Optical gap : +0.086855 at state 1 ( [ +0.000000 +0.000000 +0.000000 ] spin -1 ) -Dumping 'jdftx.Ecomponents' ... done -Dumping 'jdftx.dosUp' ... done. -Dumping 'jdftx.dosDn' ... done. -End date and time: Tue Sep 10 15:40:07 2024 (Duration: 0-0:01:32.16) -Done! - -PROFILER: augmentDensityGrid 0.046817 +/- 0.003013 s, 77 calls, 3.604899 s total -PROFILER: augmentDensityGridGrad 0.076243 +/- 0.004921 s, 41 calls, 3.125951 s total -PROFILER: augmentDensitySpherical 0.016015 +/- 0.002035 s, 154 calls, 2.466383 s total -PROFILER: augmentDensitySphericalGrad 0.015932 +/- 0.001731 s, 86 calls, 1.370161 s total -PROFILER: augmentOverlap 0.164984 +/- 0.012642 s, 170 calls, 28.047304 s total -PROFILER: changeGrid 0.007767 +/- 0.004484 s, 328 calls, 2.547427 s total -PROFILER: ColumnBundle::randomize 0.000509 +/- 0.000009 s, 2 calls, 0.001019 s total -PROFILER: diagouterI 0.020217 +/- 0.002034 s, 160 calls, 3.234774 s total -PROFILER: EdensityAndVscloc 0.138048 +/- 0.011541 s, 78 calls, 10.767748 s total -PROFILER: EnlAndGrad 0.029847 +/- 0.002862 s, 88 calls, 2.626502 s total -PROFILER: ExCorrCommunication 0.000012 +/- 0.000021 s, 481 calls, 0.005727 s total -PROFILER: ExCorrFunctional 0.015656 +/- 0.001518 s, 82 calls, 1.283785 s total -PROFILER: ExCorrTotal 0.132803 +/- 0.063744 s, 82 calls, 10.889862 s total -PROFILER: Idag_DiagV_I 0.030484 +/- 0.032125 s, 84 calls, 2.560683 s total -PROFILER: inv(matrix) 0.000077 +/- 0.000013 s, 78 calls, 0.006044 s total -PROFILER: matrix::diagonalize 0.000138 +/- 0.000033 s, 230 calls, 0.031804 s total -PROFILER: matrix::set 0.000002 +/- 0.000001 s, 388 calls, 0.000946 s total -PROFILER: orthoMatrix(matrix) 0.000055 +/- 0.000020 s, 84 calls, 0.004620 s total -PROFILER: RadialFunctionR::transform 0.007665 +/- 0.000830 s, 49 calls, 0.375605 s total -PROFILER: reduceKmesh 0.000021 +/- 0.000000 s, 1 calls, 0.000021 s total -PROFILER: VanDerWaalsD3::energyAndGrad 0.323459 +/- 0.036199 s, 3 calls, 0.970378 s total -PROFILER: WavefunctionDrag 0.592985 +/- 0.000000 s, 1 calls, 0.592985 s total -PROFILER: Y*M 0.007572 +/- 0.003530 s, 649 calls, 4.914124 s total -PROFILER: Y1^Y2 0.007448 +/- 0.000837 s, 400 calls, 2.979198 s total - -MEMUSAGE: ColumnBundle 0.001949 GB -MEMUSAGE: complexScalarFieldTilde 0.004395 GB -MEMUSAGE: IndexArrays 0.000036 GB -MEMUSAGE: matrix 0.003362 GB -MEMUSAGE: misc 0.001588 GB -MEMUSAGE: ScalarField 0.034726 GB -MEMUSAGE: ScalarFieldTilde 0.003302 GB -MEMUSAGE: Total 0.038080 GB diff --git a/tests/jdftx/io/example_files/str_dict_jif b/tests/jdftx/io/example_files/str_dict_jif deleted file mode 100644 index 30f1ded91a..0000000000 --- a/tests/jdftx/io/example_files/str_dict_jif +++ /dev/null @@ -1 +0,0 @@ -{'latt-move-scale': {'s0': 0.0, 's1': 0.0, 's2': 0.0}, 'coords-type': 'Cartesian', 'lattice': {'R00': 18.897261, 'R01': 0.0, 'R02': 0.0, 'R10': 0.0, 'R11': 18.897261, 'R12': 0.0, 'R20': 0.0, 'R21': 0.0, 'R22': 18.897261}, 'ion': [{'species-id': 'O', 'x0': -0.235981, 'x1': -0.237621, 'x2': 2.24258, 'moveScale': 1}, {'species-id': 'C', 'x0': -0.011521, 'x1': -0.0116, 'x2': 0.109935, 'moveScale': 1}], 'core-overlap-check': 'none', 'ion-species': ['GBRV_v1.5/$ID_pbe_v1.uspp'], 'symmetries': 'none', 'kpoint-folding': {'n0': 1, 'n1': 1, 'n2': 1}, 'elec-ex-corr': 'gga', 'van-der-waals': 'D3', 'elec-cutoff': {'Ecut': 20.0, 'EcutRho': 100.0}, 'elec-smearing': {'smearingType': 'Fermi', 'smearingWidth': 0.001}, 'elec-n-bands': 15, 'spintype': 'z-spin', 'converge-empty-states': True, 'coulomb-interaction': {'truncationType': 'Periodic'}, 'initial-state': '$VAR', 'electronic-minimize': {'energyDiffThreshold': 1e-07, 'nIterations': 100}, 'fluid': {'type': 'LinearPCM'}, 'fluid-solvent': [{'name': 'H2O'}], 'fluid-anion': {'name': 'F-', 'concentration': 0.5}, 'fluid-cation': {'name': 'Na+', 'concentration': 0.5}, 'pcm-variant': 'CANDLE', 'vibrations': {'useConstraints': False, 'rotationSym': False}, 'dump-name': '$VAR', 'dump': [{'freq': 'End', 'var': 'Dtot'}, {'freq': 'End', 'var': 'BoundCharge'}, {'freq': 'End', 'var': 'State'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}, {'freq': 'End', 'var': 'VfluidTot'}, {'freq': 'End', 'var': 'ElecDensity'}, {'freq': 'End', 'var': 'KEdensity'}, {'freq': 'End', 'var': 'EigStats'}, {'freq': 'End', 'var': 'BandEigs'}, {'freq': 'End', 'var': 'DOS'}, {'freq': 'End', 'var': 'Forces'}, {'freq': 'End', 'var': 'Ecomponents'}]} diff --git a/tests/jdftx/io/example_files/str_jif b/tests/jdftx/io/example_files/str_jif deleted file mode 100644 index 57c3c67c40..0000000000 --- a/tests/jdftx/io/example_files/str_jif +++ /dev/null @@ -1,53 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian -lattice \ - 18.897261000000 0.000000000000 0.000000000000 \ - 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -kpoint-folding 1 1 1 - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes - -coulomb-interaction {'truncationType': 'Periodic'} - -initial-state $VAR - -electronic-minimize \ - energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents diff --git a/tests/jdftx/io/example_files/str_jif2 b/tests/jdftx/io/example_files/str_jif2 deleted file mode 100644 index 57c3c67c40..0000000000 --- a/tests/jdftx/io/example_files/str_jif2 +++ /dev/null @@ -1,53 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian -lattice \ - 18.897261000000 0.000000000000 0.000000000000 \ - 0.000000000000 18.897261000000 0.000000000000 \ - 0.000000000000 0.000000000000 18.897261000000 -ion O -0.235981000000 -0.237621000000 2.242580000000 1 -ion C -0.011521000000 -0.011600000000 0.109935000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -kpoint-folding 1 1 1 - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 15 -spintype z-spin -converge-empty-states yes - -coulomb-interaction {'truncationType': 'Periodic'} - -initial-state $VAR - -electronic-minimize \ - energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent {'name': 'H2O'} -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -vibrations useConstraints no rotationSym no - -dump-name $VAR -dump End Dtot -dump End BoundCharge -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents diff --git a/tests/jdftx/io/test_io b/tests/jdftx/io/test_io deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/jdftx/io/test_jdftxinfile.py b/tests/jdftx/io/test_jdftxinfile.py deleted file mode 100644 index 6115d8872e..0000000000 --- a/tests/jdftx/io/test_jdftxinfile.py +++ /dev/null @@ -1,91 +0,0 @@ -from pathlib import Path -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile -from pytest import approx -import pytest -from pymatgen.util.typing import PathLike -import os - -ex_files_dir = Path(__file__).parents[0] / "example_files" - -ex_infile1_fname = ex_files_dir / "CO.in" -ex_infile1_knowns = { - "dump-name": "$VAR", - "initial-state": "$VAR", - "elec-ex-corr": "gga", - "van-der-waals": "D3", - "elec-cutoff": {"Ecut": 20.0,"EcutRho":100.0}, - "elec-n-bands": 15, - # "kpoint-folding": [1,1,1], - "kpoint-folding": {"n0": 1, "n1": 1, "n2": 1}, - "spintype": "z-spin", - "core-overlap-check": "none", - "converge-empty-states": True, - "latt-move-scale": {"s0": 0., "s1": 0., "s2": 0.}, - # "latt-move-scale": [0,0,0], - "symmetries": "none", - "fluid": {"type": "LinearPCM"}, - "pcm-variant": "CANDLE", - "fluid-solvent": [{"name": "H2O"}], - "fluid-cation": {"name": "Na+", "concentration": 0.5}, - "fluid-anion": {"name": "F-", "concentration": 0.5}, -} -# jif = JDFTXInfile.from_file(ex_infile1_fname) -# out = jif.get_list_representation(jif) -# jif.get_text_list() - -@pytest.mark.parametrize("infile_fname,knowns", [(ex_infile1_fname, ex_infile1_knowns)]) -def test_JDFTXInfile_knowns_simple(infile_fname: PathLike, knowns: dict): - jif = JDFTXInfile.from_file(infile_fname) - for key in knowns: - assert is_identical_jif_val(jif[key], knowns[key]) - - -@pytest.mark.parametrize("infile_fname", [ex_infile1_fname]) -def test_JDFTXInfile_self_consistency(infile_fname: PathLike): - jif = JDFTXInfile.from_file(infile_fname) - dict_jif = jif.as_dict() - # # Commenting out tests with jif2 due to the list representation asserted - jif2 = JDFTXInfile.get_dict_representation(JDFTXInfile.from_dict(dict_jif)) - jif3 = JDFTXInfile.from_str(str(jif)) - tmp_fname = ex_files_dir / "tmp.in" - jif.write_file(tmp_fname) - jif4 = JDFTXInfile.from_file(tmp_fname) - jifs = [jif, jif2, jif3, jif4] - for i in range(len(jifs)): - for j in range(i+1, len(jifs)): - print(f"{i}, {j}") - assert is_identical_jif(jifs[i], jifs[j]) - os.remove(tmp_fname) - - -def is_identical_jif(jif1: JDFTXInfile | dict, jif2: JDFTXInfile | dict): - for key in jif1: - if key not in jif2: - return False - else: - v1 = jif1[key] - v2 = jif2[key] - assert is_identical_jif_val(v1, v2) - return True - - -def is_identical_jif_val(v1, v2): - if type(v1) != type(v2): - return False - elif isinstance(v1, float): - return v1 == approx(v2) - elif True in [isinstance(v1, str), isinstance(v1, int)]: - return v1 == v2 - elif True in [isinstance(v1, list)]: - if len(v1) != len(v2): - return False - for i, v in enumerate(v1): - if not is_identical_jif_val(v, v2[i]): - return False - return True - elif True in [isinstance(v1, dict)]: - return is_identical_jif(v1, v2) - - - -# test_JDFTXInfile_self_consistency(ex_infile1_fname) diff --git a/tests/jdftx/io/test_jdftxinfile_tags.py b/tests/jdftx/io/test_jdftxinfile_tags.py deleted file mode 100644 index 77dd6d8a53..0000000000 --- a/tests/jdftx/io/test_jdftxinfile_tags.py +++ /dev/null @@ -1,15 +0,0 @@ -# import pytest -from pymatgen.io.jdftx.jdftxinfile_master_format import * -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile -from pathlib import Path -import os - - -# infile = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp.in" -# testwrite = Path(os.getcwd()) / "tests" / "jdftx" / "io" / "example_files" / "example_sp_copy.in" -# jif = JDFTXInfile.from_file(infile) -# jif.write_file(testwrite) -# jiflist = jif.get_text_list() -# tag_ex = "fluid-anion" - -# get_tag_object(tag_ex) diff --git a/tests/jdftx/io/test_jdftxoutfile.py b/tests/jdftx/io/test_jdftxoutfile.py deleted file mode 100644 index 724a1fcbd6..0000000000 --- a/tests/jdftx/io/test_jdftxoutfile.py +++ /dev/null @@ -1,176 +0,0 @@ -from pathlib import Path - -import pytest -from pymatgen.core.units import Ha_to_eV -from pymatgen.util.typing import PathLike -from pytest import approx - -from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile - -ex_files_dir = Path(__file__).parents[0] / "example_files" - -test_read = JDFTXOutfile.from_file(ex_files_dir / Path("problem1.out")) - -example_sp_known = { - "Nspin": 1, - "spintype": None, - "broadening_type": "MP1", - "broadening": 0.00367493, - "truncation_type": "slab", - "pwcut": 30 * Ha_to_eV, - "fftgrid": (54, 54, 224), - "kgrid": (6, 6, 1), - "Emin": -3.836283 * Ha_to_eV, - "HOMO": -0.212435 * Ha_to_eV, - "EFermi": -0.209509 * Ha_to_eV, - "LUMO": -0.209424 * Ha_to_eV, - "Emax": 0.113409 * Ha_to_eV, - "Egap": 0.003011 * Ha_to_eV, - "is_metal": True, - "fluid": None, - "total_electrons": 288.0, - "nbands": 174, - "nat": 16, - "F": -1940.762261217305650 * Ha_to_eV, - "TS": -0.0001776512106456 * Ha_to_eV, - "Etot": -1940.7624388685162558 * Ha_to_eV, - "KE": 593.1822417205943339 * Ha_to_eV, - "Exc": -185.5577583222759870 * Ha_to_eV, - "Epulay": 0.0000125227478554 * Ha_to_eV, - "Enl": 174.1667582919756114 * Ha_to_eV, - "Eloc": 29663.3545152997867262 * Ha_to_eV, - "EH": -15284.4385436602351547 * Ha_to_eV, - "Eewald": -16901.4696647211094387 * Ha_to_eV, - "nSlices": 1, - "t_s": 165.87, - "iter_type": None, -} - -example_latmin_known = { - "Nspin": 2, - "spintype": "z-spin", - "broadening_type": "Fermi", - "broadening": 0.001, - "truncation_type": None, - "pwcut": 20 * Ha_to_eV, - "fftgrid": (28, 80, 28), - "kgrid": (6, 2, 7), - "Emin": -1.780949 * Ha_to_eV, - "HOMO": 0.704289 * Ha_to_eV, - "EFermi": 0.704399 * Ha_to_eV, - "LUMO": 0.704651 * Ha_to_eV, - "Emax": 0.949497 * Ha_to_eV, - "Egap": 0.000362 * Ha_to_eV, - "is_metal": True, - "fluid": None, - "total_electrons": 64.0, - "nbands": 42, - "nat": 8, - "F": -246.5310423967243025 * Ha_to_eV, - "TS": 0.0003221374940495 * Ha_to_eV, - "Etot": -246.5307202592302644 * Ha_to_eV, - "KE": 89.2073662863590755 * Ha_to_eV, - "Exc": -90.7880124097588208 * Ha_to_eV, - "Enl": -69.0117974720974559 * Ha_to_eV, - "Eloc": -40.0429414587348518 * Ha_to_eV, - "EH": 28.5721759138337354 * Ha_to_eV, - "Eewald": -214.7213057123609019 * Ha_to_eV, - "nSlices": 7, - "t_s": 314.16, - "iter_type": "LatticeMinimize", -} - -example_ionmin_known = { - "Nspin": 2, - "spintype": "z-spin", - "broadening_type": "Fermi", - "broadening": 0.001, - "truncation_type": "slab", - "pwcut": 25 * Ha_to_eV, - "fftgrid": (56, 56, 320), - "kgrid": (4, 4, 1), - "Emin": -2.488051 * Ha_to_eV, - "HOMO": -0.190949 * Ha_to_eV, - "EFermi": -0.190000 * Ha_to_eV, - "LUMO": -0.189724 * Ha_to_eV, - "Emax": -0.042437 * Ha_to_eV, - "Egap": 0.001225 * Ha_to_eV, - "is_metal": False, # Oh god oh god oh god - "fluid": "LinearPCM", - "total_electrons": 325.541406, - "nbands": 195, - "nat": 41, - "F": -1120.9154606162035179 * Ha_to_eV, - "TS": 0.0014609776617570 * Ha_to_eV, - "Etot": -1120.9139996385417817 * Ha_to_eV, - "KE": 421.4844651353773770 * Ha_to_eV, - "Exc": -796.7101488293942566 * Ha_to_eV, - "Enl": -270.1618154209642739 * Ha_to_eV, - "Eloc": -79647.5920994735934073 * Ha_to_eV, - "EH": 39775.3166089357473538 * Ha_to_eV, - "Eewald": 38803.1912795634780196 * Ha_to_eV, - "nSlices": 1, - "t_s": 2028.57, - "iter_type": "IonicMinimize", -} - - -@pytest.mark.parametrize( - "filename,known", - [ - (ex_files_dir / Path("example_sp.out"), example_sp_known), - (ex_files_dir / Path("example_latmin.out"), example_latmin_known), - (ex_files_dir / Path("example_ionmin.out"), example_ionmin_known), - ], -) -def test_JDFTXOutfile_fromfile(filename: PathLike, known: dict): - # filename = ex_files_dir / Path("jdftx.out") - jout = JDFTXOutfile.from_file(filename) - assert jout.nspin == known["Nspin"] - assert jout.spintype == known["spintype"] - assert jout.broadening_type == known["broadening_type"] - assert jout.broadening == approx(known["broadening"]) - assert jout.truncation_type == known["truncation_type"] - assert jout.pwcut == approx(known["pwcut"]) - # Don't bully me, I'm testing this way incase we flip-flop between lists and tuples - for i in range(3): - assert jout.fftgrid[i] == known["fftgrid"][i] - for i in range(3): - assert jout.kgrid[i] == known["kgrid"][i] - assert jout.emin == approx(known["Emin"]) - assert approx(known["HOMO"]) == jout.homo - assert jout.efermi == approx(known["EFermi"]) - assert approx(known["LUMO"]) == jout.lumo - assert jout.emax == approx(known["Emax"]) - assert jout.egap == approx(known["Egap"]) - # TODO: filling tests - # assert jout.HOMO_filling == approx(None) - # assert jout.LUMO_filling == approx(None) - assert jout.is_metal == known["is_metal"] - assert jout.fluid == known["fluid"] - assert jout.total_electrons == approx(known["total_electrons"]) - assert jout.nbands == known["nbands"] - assert jout.nat == known["nat"] - for listlike in ( - jout.atom_coords, - jout.atom_coords_final, - jout.atom_coords_initial, - jout.atom_elements, - jout.atom_elements_int, - ): - assert len(listlike) == known["nat"] - assert jout.ecomponents["F"] == approx(known["F"]) - assert jout.ecomponents["TS"] == approx(known["TS"]) - assert jout.ecomponents["Etot"] == approx(known["Etot"]) - assert jout.ecomponents["KE"] == approx(known["KE"]) - assert jout.ecomponents["Exc"] == approx(known["Exc"]) - assert jout.ecomponents["Enl"] == approx(known["Enl"]) - assert jout.ecomponents["Eloc"] == approx(known["Eloc"]) - assert jout.ecomponents["EH"] == approx(known["EH"]) - assert jout.ecomponents["Eewald"] == approx(known["Eewald"]) - assert len(jout.slices) == known["nSlices"] - assert jout.t_s == approx(known["t_s"]) - assert jout.jstrucs.iter_type == known["iter_type"] - - -test_JDFTXOutfile_fromfile(ex_files_dir / Path("example_sp.out"), example_sp_known) diff --git a/tests/jdftx/io/test_jdftxoutfileslice.py b/tests/jdftx/io/test_jdftxoutfileslice.py deleted file mode 100644 index f2b474406c..0000000000 --- a/tests/jdftx/io/test_jdftxoutfileslice.py +++ /dev/null @@ -1,37 +0,0 @@ -from pathlib import Path - -from pymatgen.core.units import Ha_to_eV - -ex_files_dir = Path(__file__).parents[0] / "example_files" -ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" -ex_outslice1 = [] -with open(ex_outslice_fname1) as f: - for line in f: - ex_outslice1.append(line) -ex_outslice1_known = { - "Nbands": 42, - "broadening_type": "Fermi", - "broadening_value": 0.001, - "truncation_type": "Periodic", - "truncation_radius": None, - "fluid": None, - "prefix": None, - "kgrid": [6, 2, 7], - "latnIter": 100, - "ionnIter": 0, - "pptype": "GBRV", - "is_gc": False, - "geom_opt": True, - "geom_opt_type": "lattice", - "fftgrid": [28, 80, 28], - "pwcut": 20 * Ha_to_eV, - "rhocut": 100 * Ha_to_eV, - "Emin": -1.780949 * Ha_to_eV, - "HOMO": 0.704289 * Ha_to_eV, - "EFermi": 0.704399 * Ha_to_eV, - "LUMO": 0.704651 * Ha_to_eV, - "Emax": 0.949497 * Ha_to_eV, - "Egap": 0.000362 * Ha_to_eV, - "traj_len": 7, - "total_electrons": 64.000000, -} diff --git a/tests/jdftx/io/test_jeiters.py b/tests/jdftx/io/test_jeiters.py deleted file mode 100644 index b7d0fed86a..0000000000 --- a/tests/jdftx/io/test_jeiters.py +++ /dev/null @@ -1,141 +0,0 @@ -import pytest -from pymatgen.core.units import Ha_to_eV -from pytest import approx - -from pymatgen.io.jdftx.jeiter import JEiter -from pymatgen.io.jdftx.jeiters import JEiters - -ex_fillings_line1 = "FillingsUpdate: mu: +0.714406772 \ - nElectrons: 64.000000 magneticMoment: [ Abs: 0.00578 Tot: -0.00141 ]" -ex_fillings_line1_known = { - "mu": 0.714406772 * Ha_to_eV, - "nElectrons": 64.0, - "abs_magneticMoment": 0.00578, - "tot_magneticMoment": -0.00141, -} - -ex_fillings_line2 = "FillingsUpdate: mu: +0.814406772 \ - nElectrons: 60.000000 magneticMoment: [ Abs: 0.0578 Tot: -0.0141 ]" -ex_fillings_line2_known = { - "mu": 0.814406772 * Ha_to_eV, - "nElectrons": 60.0, - "abs_magneticMoment": 0.0578, - "tot_magneticMoment": -0.0141, -} - -ex_subspace_line1 = "SubspaceRotationAdjust: set factor to 0.229" -ex_subspace_line1_known = {"subspace": 0.229} - -ex_subspace_line2 = "SubspaceRotationAdjust: set factor to 0.329" -ex_subspace_line2_known = {"subspace": 0.329} - -ex_iter_line1 = "ElecMinimize: Iter: 6 F: -246.531038317370076\ - |grad|_K: 6.157e-08 alpha: 5.534e-01 linmin: -4.478e-06\ - t[s]: 248.68" -ex_iter_line1_known = { - "iter": 6, - "E": -246.531038317370076 * Ha_to_eV, - "grad_K": 6.157e-08, - "alpha": 5.534e-01, - "linmin": -4.478e-06, - "t_s": 248.68, -} - -ex_iter_line2 = "ElecMinimize: Iter: 7 F: -240.531038317370076\ - |grad|_K: 6.157e-07 alpha: 5.534e-02 linmin: -5.478e-06\ - t[s]: 48.68" -ex_iter_line2_known = { - "iter": 7, - "E": -240.531038317370076 * Ha_to_eV, - "grad_K": 6.157e-07, - "alpha": 5.534e-02, - "linmin": -5.478e-06, - "t_s": 48.68, -} - - -ex_lines1 = [ex_fillings_line1, ex_subspace_line1, ex_iter_line1] -ex_lines2 = [ex_fillings_line2, ex_subspace_line2, ex_iter_line2] -ex_known1 = { - "iter": ex_iter_line1_known, - "fill": ex_fillings_line1_known, - "subspace": ex_subspace_line1_known, -} - -ex_known2 = { - "iter": ex_iter_line2_known, - "fill": ex_fillings_line2_known, - "subspace": ex_subspace_line2_known, -} - - -@pytest.mark.parametrize( - "exfill_line,exfill_known,exiter_line,exiter_known,exsubspace_line,\ - exsubspace_known", - [ - ( - ex_fillings_line1, - ex_fillings_line1_known, - ex_iter_line1, - ex_iter_line1_known, - ex_subspace_line1, - ex_subspace_line1_known, - ) - ], -) -def test_jeiter( - exfill_line: str, - exfill_known: dict[str, float], - exiter_line: str, - exiter_known: dict[str, float], - exsubspace_line: str, - exsubspace_known: dict[str, float], - etype: str = "F", - eitertype="ElecMinimize", -): - ex_lines_collect = [exiter_line, exfill_line, exsubspace_line] - jei = JEiter.from_lines_collect(ex_lines_collect, eitertype, etype) - assert exfill_known["mu"] == approx(jei.mu) - assert exfill_known["nElectrons"] == approx(jei.nelectrons) - assert exfill_known["abs_magneticMoment"] == approx(jei.abs_magneticmoment) - assert exfill_known["tot_magneticMoment"] == approx(jei.tot_magneticmoment) - assert exiter_known["iter"] == jei.iter - assert exiter_known["E"] == approx(jei.E) - assert exiter_known["grad_K"] == approx(jei.grad_k) - assert exiter_known["alpha"] == approx(jei.alpha) - assert exiter_known["linmin"] == approx(jei.linmin) - assert exiter_known["t_s"] == approx(jei.t_s) - assert exsubspace_known["subspace"] == approx(jei.subspacerotationadjust) - - -@pytest.mark.parametrize( - "ex_lines,ex_knowns", [([ex_lines1, ex_lines2], [ex_known1, ex_known2])] -) -def test_jeiters( - ex_lines: list[list[str]], - ex_knowns: list[dict], - etype: str = "F", - eitertype="ElecMinimize", -): - text_slice = [] - for exl in ex_lines: - text_slice += exl - jeis = JEiters.from_text_slice(text_slice, iter_type=eitertype, etype=etype) - for i in range(len(ex_lines)): - assert ex_knowns[i]["fill"]["mu"] == approx(jeis[i].mu) - assert ex_knowns[i]["fill"]["nElectrons"] == approx(jeis[i].nelectrons) - assert ex_knowns[i]["fill"]["abs_magneticMoment"] == approx( - jeis[i].abs_magneticmoment - ) - assert ex_knowns[i]["fill"]["tot_magneticMoment"] == approx( - jeis[i].tot_magneticmoment - ) - assert ex_knowns[i]["iter"]["iter"] == jeis[i].iter - assert ex_knowns[i]["iter"]["E"] == approx(jeis[i].E) - assert ex_knowns[i]["iter"]["grad_K"] == approx(jeis[i].grad_k) - assert ex_knowns[i]["iter"]["alpha"] == approx(jeis[i].alpha) - assert ex_knowns[i]["iter"]["linmin"] == approx(jeis[i].linmin) - assert ex_knowns[i]["iter"]["t_s"] == approx(jeis[i].t_s) - assert ex_knowns[i]["subspace"]["subspace"] == approx( - jeis[i].subspacerotationadjust - ) diff --git a/tests/jdftx/io/test_joutstructure.py b/tests/jdftx/io/test_joutstructure.py deleted file mode 100644 index b0da1b9fc3..0000000000 --- a/tests/jdftx/io/test_joutstructure.py +++ /dev/null @@ -1,138 +0,0 @@ -from pathlib import Path - -import numpy as np -import pytest -from pymatgen.core.units import Ha_to_eV, bohr_to_ang -from pytest import approx - -from pymatgen.io.jdftx.joutstructure import JOutStructure - -ex_files_dir = Path(__file__).parents[0] / "example_files" -ex_slice_fname1 = ex_files_dir / "ex_text_slice_forJAtoms_latmin" -ex_slice1 = [] -with open(ex_slice_fname1) as f: - ex_slice1 = list.copy(list(f)) -ex_slice1_known = { - "iter": 0, - "etype": "F", - "E": -246.5310079002406667 * Ha_to_eV, - "Eewald": -214.6559882144248945 * Ha_to_eV, - "EH": 28.5857387723713110 * Ha_to_eV, - "Eloc": -40.1186842665999635 * Ha_to_eV, - "Enl": -69.0084493129606642 * Ha_to_eV, - "EvdW": -0.1192533377321287 * Ha_to_eV, - "Exc": -90.7845534796796727 * Ha_to_eV, - "Exc_core": 50.3731883713289008 * Ha_to_eV, - "KE": 89.1972709081141488 * Ha_to_eV, - "Etot": -246.5307305595829348 * Ha_to_eV, - "TS": 0.0002773406577414 * Ha_to_eV, - "F": -246.5310079002406667 * Ha_to_eV, - "mu0": 0.713855355 * Ha_to_eV, - "mu-1": 0.703866408 * Ha_to_eV, - "E0": -246.455370884127575 * Ha_to_eV, - "E-1": -246.531007900240667 * Ha_to_eV, - "nEminSteps": 18, - "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", - "conv": True, - "cell_00": 6.16844 * bohr_to_ang, - "strain_00": 10.0, - "stress_00": -1.69853e-06, - "nAtoms": 8, - "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) - * bohr_to_ang, - "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) - * (Ha_to_eV / bohr_to_ang), - "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) - * bohr_to_ang, - "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) - * (Ha_to_eV / bohr_to_ang), - "ox0": 0.048, - "mag0": 0.000, - "ox-1": -0.034, - "mag-1": 0.000, -} -ex_slice_fname2 = ex_files_dir / "ex_text_slice_forJAtoms_latmin2" -ex_slice2 = [] -with open(ex_slice_fname2) as f: - ex_slice2 = list.copy(list(f)) -ex_slice2_known = { - "iter": 9, - "etype": "F", - "E": -246.5310079002406667 * Ha_to_eV, - "Eewald": -214.6559882144248945 * Ha_to_eV, - "EH": 28.5857387723713110 * Ha_to_eV, - "Eloc": -40.1186842665999635 * Ha_to_eV, - "Enl": -69.0084493129606642 * Ha_to_eV, - "EvdW": -0.1192533377321287 * Ha_to_eV, - "Exc": -90.7845534796796727 * Ha_to_eV, - "Exc_core": 50.3731883713289008 * Ha_to_eV, - "KE": 89.1972709081141488 * Ha_to_eV, - "Etot": -246.5307305595829348 * Ha_to_eV, - "TS": 0.0002773406577414 * Ha_to_eV, - "F": -246.5310079002406667 * Ha_to_eV, - "mu0": 1.713855355 * Ha_to_eV, - "mu-1": 0.703866408 * Ha_to_eV, - "E0": -246.455370884127575 * Ha_to_eV, - "E-1": -246.531007900240667 * Ha_to_eV, - "nEminSteps": 18, - "EconvReason": "|Delta F|<1.000000e-07 for 2 iters", - "conv": True, - "cell_00": 6.16844 * bohr_to_ang, - "strain_00": 10.0, - "stress_00": -1.69853e-06, - "nAtoms": 8, - "posn0": np.array([0.000011000000000, 2.394209000000000, 1.474913000000000]) - * bohr_to_ang, - "force0": np.array([0.000003219385226, 0.000024941936105, -0.000004667309539]) - * (Ha_to_eV / bohr_to_ang), - "posn-1": np.array([0.000007000000000, 9.175312000000002, 4.423851000000000]) - * bohr_to_ang, - "force-1": np.array([0.000000021330734, -0.000015026361853, -0.000010315177459]) - * (Ha_to_eV / bohr_to_ang), - "ox0": 0.048, - "mag0": 0.000, - "ox-1": -0.034, - "mag-1": 0.100, -} - - -@pytest.mark.parametrize( - "eslice,eknowns", [(ex_slice1, ex_slice1_known), (ex_slice2, ex_slice2_known)] -) -def test_jstructure(eslice: list[str], eknowns: dict): - jst = JOutStructure.from_text_slice(eslice, iter_type="lattice") - assert jst.iter == eknowns["iter"] - assert jst.etype == eknowns["etype"] - assert approx(eknowns["E"]) == jst.E - assert jst.ecomponents["Eewald"] == approx(eknowns["Eewald"]) - assert jst.ecomponents["EH"] == approx(eknowns["EH"]) - assert jst.ecomponents["Eloc"] == approx(eknowns["Eloc"]) - assert jst.ecomponents["Enl"] == approx(eknowns["Enl"]) - assert jst.ecomponents["EvdW"] == approx(eknowns["EvdW"]) - assert jst.ecomponents["Exc"] == approx(eknowns["Exc"]) - assert jst.ecomponents["Exc_core"] == approx(eknowns["Exc_core"]) - assert jst.ecomponents["KE"] == approx(eknowns["KE"]) - assert jst.ecomponents["Etot"] == approx(eknowns["Etot"]) - assert jst.ecomponents["TS"] == approx(eknowns["TS"]) - assert jst.ecomponents["F"] == approx(eknowns["F"]) - assert jst.elecmindata[0].mu == approx(eknowns["mu0"]) - assert jst.elecmindata[-1].mu == approx(eknowns["mu-1"]) - assert approx(eknowns["E0"]) == jst.elecmindata[0].E - assert approx(eknowns["E-1"]) == jst.elecmindata[-1].E - assert len(jst.elecmindata) == eknowns["nEminSteps"] - assert len(jst.forces) == eknowns["nAtoms"] - assert len(jst.cart_coords) == eknowns["nAtoms"] - assert jst.elecmindata.converged_reason == eknowns["EconvReason"] - assert jst.elecmindata.converged == eknowns["conv"] - assert jst.lattice.matrix[0, 0] == approx(eknowns["cell_00"]) - assert jst.strain[0, 0] == approx(eknowns["strain_00"]) - assert jst.stress[0, 0] == approx(eknowns["stress_00"]) - for i in range(3): - assert jst.cart_coords[0][i] == approx(eknowns["posn0"][i]) - assert jst.forces[0][i] == approx(eknowns["force0"][i]) - assert jst.cart_coords[-1][i] == approx(eknowns["posn-1"][i]) - assert jst.forces[-1][i] == approx(eknowns["force-1"][i]) - assert jst.charges[0] == approx(eknowns["ox0"]) - assert jst.magnetic_moments[0] == approx(eknowns["mag0"]) - assert jst.charges[-1] == approx(eknowns["ox-1"]) - assert jst.magnetic_moments[-1] == approx(eknowns["mag-1"]) diff --git a/tests/jdftx/io/test_joutstructures.py b/tests/jdftx/io/test_joutstructures.py deleted file mode 100644 index c53718e481..0000000000 --- a/tests/jdftx/io/test_joutstructures.py +++ /dev/null @@ -1,83 +0,0 @@ -from pathlib import Path - -import pytest -from pymatgen.core.units import Ha_to_eV -from pytest import approx - -from pymatgen.io.jdftx.joutstructures import JOutStructures - -ex_files_dir = Path(__file__).parents[0] / "example_files" -ex_outslice_fname1 = ex_files_dir / "ex_out_slice_latmin" -ex_outslice1 = [] -with open(ex_outslice_fname1) as f: - ex_outslice1 = list.copy(list(f)) -ex_outslice1_known = { - "mu0_0": 0.713855355 * Ha_to_eV, - "mu0_-1": 0.703866408 * Ha_to_eV, - "nEminSteps0": 18, - "etype0": "F", - "E0": -246.531007900240667 * Ha_to_eV, - "conv0": True, - "mu-1_0": 0.704400512 * Ha_to_eV, - "mu-1_-1": 0.704399109 * Ha_to_eV, - "nEminSteps-1": 4, - "etype-1": "F", - "E-1": -246.531042396724303 * Ha_to_eV, - "nGeomSteps": 7, - "conv-1": True, - "nelec0_0": 64.0, - "nelec0_-1": 64.0, - "nelec-1_0": 64.0, - "nelec-1_-1": 64.0, -} -ex_outslice_fname2 = ex_files_dir / "ex_out_slice_ionmin" -with open(ex_outslice_fname2) as f: - ex_outslice2 = list.copy(list(f)) -ex_outslice2_known = { - "mu0_0": -0.190000000 * Ha_to_eV, - "mu0_-1": -0.190000000 * Ha_to_eV, - "nEminSteps0": 101, - "etype0": "G", - "E0": -1058.990493255521415 * Ha_to_eV, - "conv0": False, - "mu-1_0": -0.190000000 * Ha_to_eV, - "mu-1_-1": -0.190000000 * Ha_to_eV, - "nEminSteps-1": 13, - "etype-1": "G", - "E-1": -1059.062593502930213 * Ha_to_eV, - "nGeomSteps": 7, - "conv-1": True, - "nelec0_0": 325.000000, - "nelec0_-1": 325.610434, - "nelec-1_0": 325.541001, - "nelec-1_-1": 325.541406, -} - - -@pytest.mark.parametrize( - "ex_slice, ex_slice_known,iter_type", - [(ex_outslice1, ex_outslice1_known, "lattice")], -) -def test_jstructures( - ex_slice: list[str], ex_slice_known: dict[str, float], iter_type: str -): - jstruct = JOutStructures.from_out_slice(ex_slice, iter_type=iter_type) - assert jstruct[0].elecmindata[0].mu == approx(ex_slice_known["mu0_0"]) - assert jstruct[0].elecmindata[-1].mu == approx(ex_slice_known["mu0_-1"]) - assert jstruct[-1].elecmindata[0].mu == approx(ex_slice_known["mu-1_0"]) - assert jstruct[-1].elecmindata[-1].mu == approx(ex_slice_known["mu-1_-1"]) - assert jstruct[0].elecmindata[0].nelectrons == approx(ex_slice_known["nelec0_0"]) - assert jstruct[0].elecmindata[-1].nelectrons == approx(ex_slice_known["nelec0_-1"]) - assert jstruct[-1].elecmindata[0].nelectrons == approx(ex_slice_known["nelec-1_0"]) - assert jstruct[-1].elecmindata[-1].nelectrons == approx( - ex_slice_known["nelec-1_-1"] - ) - assert len(jstruct[0].elecmindata) == ex_slice_known["nEminSteps0"] - assert len(jstruct[-1].elecmindata) == ex_slice_known["nEminSteps-1"] - assert jstruct[0].etype == ex_slice_known["etype0"] - assert approx(ex_slice_known["E0"]) == jstruct[0].E - assert jstruct[-1].etype == ex_slice_known["etype-1"] - assert approx(ex_slice_known["E-1"]) == jstruct[-1].E - assert jstruct[0].elecmindata.converged == ex_slice_known["conv0"] - assert jstruct[-1].elecmindata.converged == ex_slice_known["conv-1"] - assert len(jstruct) == ex_slice_known["nGeomSteps"] diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index b52f3299a1..f34faf6d07 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -1,15 +1,17 @@ import pytest -from unittest.mock import patch from jobflow import run_locally -from atomate2.jdftx.jobs.core import SinglePointMaker, IonicMinMaker, LatticeMinMaker -from atomate2.jdftx.sets.core import SinglePointSetGenerator, IonicMinSetGenerator, LatticeMinSetGenerator -from atomate2.jdftx.jobs.base import BaseJdftxMaker +from atomate2.jdftx.jobs.core import IonicMinMaker, LatticeMinMaker, SinglePointMaker from atomate2.jdftx.schemas.task import TaskDoc +from atomate2.jdftx.sets.core import ( + IonicMinSetGenerator, + LatticeMinSetGenerator, + SinglePointSetGenerator, +) + @pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): - ref_paths = {"single_point": "sp_test"} fake_run_jdftx_kwargs = {} @@ -27,7 +29,6 @@ def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir) @pytest.mark.parametrize("mock_cwd", ["ionicmin_test"], indirect=True) def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): - ref_paths = {"ionic_min": "ionicmin_test"} fake_run_jdftx_kwargs = {} @@ -42,9 +43,11 @@ def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clea output1 = responses[job.uuid][1].output assert isinstance(output1, TaskDoc) -@pytest.mark.parametrize("mock_cwd", ["latticemin_test"], indirect=True) -def test_latticemin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): +@pytest.mark.parametrize("mock_cwd", ["latticemin_test"], indirect=True) +def test_latticemin_maker( + mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir +): ref_paths = {"lattice_min": "latticemin_test"} fake_run_jdftx_kwargs = {} @@ -57,4 +60,4 @@ def test_latticemin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, cl responses = run_locally(job, create_folders=True, ensure_success=True) output1 = responses[job.uuid][1].output - assert isinstance(output1, TaskDoc) \ No newline at end of file + assert isinstance(output1, TaskDoc) diff --git a/tests/jdftx/sets/set_load_testing.py b/tests/jdftx/sets/set_load_testing.py deleted file mode 100644 index 71ebfdc064..0000000000 --- a/tests/jdftx/sets/set_load_testing.py +++ /dev/null @@ -1,38 +0,0 @@ -import pathlib - -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile -from atomate2.jdftx.sets.base import JdftxInputGenerator - -p = pathlib.Path(__file__) -filepath = p.parents[1] / pathlib.Path("io/CO.in") -# jin = JDFTXInfile.from_file(filepath) -# jset = JdftxInputSet(jin) -# jset.write_input(p.parents[0], make_dir=True) - -in_dict = {"coords-type": "Cartesian"} -jin = JDFTXInfile(in_dict) -# jin.write_file(p.parents[0] / pathlib.Path("inputs.in")) - -in_dict = { - "elec-ex-corr": "gga", - "van-der-waals": "D3", - "elec-cutoff": {"Ecut": 20, "EcutRho": 100}, - "electronic-minimize": {"nIterations": 100, "energyDiffThreshold": 1e-07}, - "elec-smearing": {"smearingType": "Fermi", "smearingWidth": 0.001}, - # 'elec-initial-magnetization': {'M': 0, 'constraint': False}, - "spintype": "z-spin", - "core-overlap-check": "none", - "converge-empty-states": True, # changed from 'yes' - "band-projection-params": {"ortho": True, "norm": False}, - "latt-move-scale": {"s0": 0, "s1": 0, "s2": 0}, - "lattice-minimize": {"nIterations": 0}, - "symmetries": "none", - "ion-species": "GBRV_v1.5/$ID_pbe_v1.uspp", - "dump": [{"freq": "End", "var": "Dtot"}, {"freq": "End", "var": "State"}], -} - -# jin = JDFTXInfile.from_dict(in_dict) -# print(jin) -generator = JdftxInputGenerator() -jset = generator.get_input_set() -print(jset.jdftxinput) diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py index 7a5e2a674f..0678d41113 100644 --- a/tests/jdftx/sets/test_core.py +++ b/tests/jdftx/sets/test_core.py @@ -1,43 +1,45 @@ import pytest -from atomate2.jdftx.sets.core import SinglePointSetGenerator + from atomate2.jdftx.sets.base import JdftxInputGenerator -from atomate2.jdftx.sets.core import IonicMinSetGenerator -from atomate2.jdftx.sets.core import LatticeMinSetGenerator +from atomate2.jdftx.sets.core import ( + IonicMinSetGenerator, + LatticeMinSetGenerator, + SinglePointSetGenerator, +) + @pytest.fixture def basis_and_potential(): return { - "fluid-cation": {"name": "Na+", "concentration": 1.0}, - "fluid-anion": {"name": "F-", "concentration": 1.0}, - - } + "fluid-cation": {"name": "Na+", "concentration": 1.0}, + "fluid-anion": {"name": "F-", "concentration": 1.0}, + } def test_singlepoint_generator(si_structure, basis_and_potential): - gen = SinglePointSetGenerator(user_settings=basis_and_potential) input_set = gen.get_input_set(si_structure) jdftx_input = input_set.jdftxinput assert jdftx_input["fluid-cation"]["concentration"] == 1.0 assert jdftx_input["lattice-minimize"]["nIterations"] == 0 -def test_default_generator(si_structure, basis_and_potential): +def test_default_generator(si_structure, basis_and_potential): gen = JdftxInputGenerator(user_settings=basis_and_potential) input_set = gen.get_input_set(si_structure) jdftx_input = input_set.jdftxinput assert jdftx_input["fluid-cation"]["concentration"] == 1.0 -def test_ionicmin_generator(si_structure, basis_and_potential): +def test_ionicmin_generator(si_structure, basis_and_potential): gen = IonicMinSetGenerator(user_settings=basis_and_potential) input_set = gen.get_input_set(si_structure) jdftx_input = input_set.jdftxinput assert jdftx_input["ionic-minimize"]["nIterations"] == 100 -def test_latticemin_generator(si_structure, basis_and_potential): +def test_latticemin_generator(si_structure, basis_and_potential): gen = LatticeMinSetGenerator(user_settings=basis_and_potential) input_set = gen.get_input_set(si_structure) jdftx_input = input_set.jdftxinput - assert jdftx_input["lattice-minimize"]["nIterations"] == 100 \ No newline at end of file + assert jdftx_input["lattice-minimize"]["nIterations"] == 100 diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in index 8db5df1a77..8a1cbcd752 100644 --- a/tests/test_data/jdftx/ionicmin_test/inputs/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -1,38 +1,37 @@ -latt-move-scale 0.0 0.0 0.0 +latt-move-scale 0.0 0.0 0.0 lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si 0.250000000000 0.250000000000 0.250000000000 1 -ion Si 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + 3.653761509685 3.653761509685 7.307523019371 +ion Si 0.250000000000 0.250000000000 0.250000000000 1 +ion Si 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes ionic-minimize \ - nIterations 100 + nIterations 100 lattice-minimize \ - nIterations 0 + nIterations 0 electronic-minimize \ nIterations 100 \ - energyDiffThreshold 1e-07 + energyDiffThreshold 1e-07 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State diff --git a/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out b/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out index 560a6787d3..b5e6ccebea 100644 --- a/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out +++ b/tests/test_data/jdftx/ionicmin_test/outputs/jdftx.out @@ -117,13 +117,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 latt-move-scale 0 0 0 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.328500573514000 2.109500191171000 0.000000000000000 \ 0.000000000000000 5.966567560367000 0.000000000000000 \ - 3.653761509685000 3.653761509685000 7.307523019371000 + 3.653761509685000 3.653761509685000 7.307523019371000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -161,7 +161,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.3285 2.1095 0 ] [ 0 5.96657 0 ] [ 3.65376 3.65376 7.30752 ] @@ -174,7 +174,7 @@ Minimum fftbox size, Smin = [ 36 36 36 ] Chosen fftbox size, S = [ 36 36 36 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.3285 2.1095 0 ] [ 0 5.96657 0 ] [ 3.65376 3.65376 7.30752 ] @@ -219,7 +219,7 @@ Initialized 1 species with 2 total atoms. Folded 1 k-points by 1x1x1 to 1 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 8.000000 nBands: 8 nStates: 2 diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in index a4fb03161f..ad614e85a2 100644 --- a/tests/test_data/jdftx/latticemin_test/inputs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -1,36 +1,35 @@ -latt-move-scale 1.0 1.0 1.0 +latt-move-scale 1.0 1.0 1.0 lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si 0.250000000000 0.250000000000 0.250000000000 1 -ion Si 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + 3.653761509685 3.653761509685 7.307523019371 +ion Si 0.250000000000 0.250000000000 0.250000000000 1 +ion Si 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes lattice-minimize \ - nIterations 100 + nIterations 100 electronic-minimize \ nIterations 100 \ - energyDiffThreshold 1e-07 + energyDiffThreshold 1e-07 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State diff --git a/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out b/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out index d6b81af504..0875c4a411 100644 --- a/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out +++ b/tests/test_data/jdftx/latticemin_test/outputs/jdftx.out @@ -117,13 +117,13 @@ ionic-minimize \ wolfeGradient 0.9 \ fdTest no kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 +kpoint-folding 1 1 1 latt-move-scale 1 1 1 -latt-scale 1 1 1 +latt-scale 1 1 1 lattice \ 6.328500573514000 2.109500191171000 0.000000000000000 \ 0.000000000000000 5.966567560367000 0.000000000000000 \ - 3.653761509685000 3.653761509685000 7.307523019371000 + 3.653761509685000 3.653761509685000 7.307523019371000 lattice-minimize \ dirUpdateScheme L-BFGS \ linminMethod DirUpdateRecommended \ @@ -161,7 +161,7 @@ van-der-waals D3 Applied RMS atom displacement 0 bohrs to make symmetries exact. ---------- Initializing the Grid ---------- -R = +R = [ 6.3285 2.1095 0 ] [ 0 5.96657 0 ] [ 3.65376 3.65376 7.30752 ] @@ -174,7 +174,7 @@ Minimum fftbox size, Smin = [ 36 36 36 ] Chosen fftbox size, S = [ 36 36 36 ] ---------- Initializing tighter grid for wavefunction operations ---------- -R = +R = [ 6.3285 2.1095 0 ] [ 0 5.96657 0 ] [ 3.65376 3.65376 7.30752 ] @@ -219,7 +219,7 @@ Initialized 1 species with 2 total atoms. Folded 1 k-points by 1x1x1 to 1 k-points. ---------- Setting up k-points, bands, fillings ---------- -No reducable k-points. +No reducable k-points. Computing the number of bands and number of electrons Calculating initial fillings. nElectrons: 8.000000 nBands: 8 nStates: 2 @@ -516,7 +516,7 @@ Computing DFT-D3 correction: EvdW_6 = -0.004790 EvdW_8 = -0.005917 # Lattice vectors: -R = +R = [ 6.3285 2.1095 0 ] [ 0 5.96657 0 ] [ 3.65376 3.65376 7.30752 ] @@ -1146,7 +1146,7 @@ Backing off lattice step because strain tensor has become enormous: [ -1.17971e-05 0.244801 -1.01785e-05 ] [ -2.43989e-05 -1.01785e-05 0.244771 ] If such large strain is expected, restart calculation with these lattice vectors to prevent Pulay errors: -R = +R = [ 7.87761 2.62574 -0.000178295 ] [ -0.000111848 7.42713 -7.43799e-05 ] [ 4.54794 4.54798 9.09619 ] diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in index be96e5b980..9c694314e4 100644 --- a/tests/test_data/jdftx/sp_test/inputs/init.in +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -1,36 +1,35 @@ -latt-move-scale 0.0 0.0 0.0 +latt-move-scale 0.0 0.0 0.0 lattice \ 6.328500573514 2.109500191171 0.000000000000 \ 0.000000000000 5.966567560367 0.000000000000 \ - 3.653761509685 3.653761509685 7.307523019371 -ion Si 0.250000000000 0.250000000000 0.250000000000 1 -ion Si 0.000000000000 0.000000000000 0.000000000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + 3.653761509685 3.653761509685 7.307523019371 +ion Si 0.250000000000 0.250000000000 0.250000000000 1 +ion Si 0.000000000000 0.000000000000 0.000000000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -spintype z-spin -elec-initial-magnetization 5 no -converge-empty-states yes +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +spintype z-spin +elec-initial-magnetization 5 no +converge-empty-states yes lattice-minimize \ - nIterations 0 + nIterations 0 electronic-minimize \ nIterations 100 \ - energyDiffThreshold 1e-07 + energyDiffThreshold 1e-07 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name jdftx.$VAR -band-projection-params yes no -dump End Dtot State +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE +dump-name jdftx.$VAR +band-projection-params yes no +dump End Dtot State diff --git a/tests/vasp/conftest.py b/tests/vasp/conftest.py index 0140e41b69..83c70ff1de 100644 --- a/tests/vasp/conftest.py +++ b/tests/vasp/conftest.py @@ -196,10 +196,9 @@ def fake_run_vasp( def check_incar( ref_path: Path, incar_settings: Sequence[str], incar_exclude: Sequence[str] ) -> None: - import os user_incar = Incar.from_file(zpath("INCAR")) - # absolute_incar_path = os.path.abspath(zpath("INCAR")) - # logger.info("Absolute path of INCAR: %s", absolute_incar_path) + # absolute_incar_path = os.path.abspath(zpath("INCAR")) + # logger.info("Absolute path of INCAR: %s", absolute_incar_path) ref_incar_path = zpath(ref_path / "inputs" / "INCAR") ref_incar = Incar.from_file(ref_incar_path) defaults = {"ISPIN": 1, "ISMEAR": 1, "SIGMA": 0.2} From caecba4fa1634ea3375eade358cddf63cd9d27de Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Sun, 29 Sep 2024 17:41:39 -0600 Subject: [PATCH 163/203] . --- tests/jdftx/jobs/test_core.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index f34faf6d07..9b2186273a 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -1,3 +1,4 @@ + import pytest from jobflow import run_locally @@ -12,6 +13,7 @@ @pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): + ref_paths = {"single_point": "sp_test"} fake_run_jdftx_kwargs = {} @@ -29,6 +31,7 @@ def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir) @pytest.mark.parametrize("mock_cwd", ["ionicmin_test"], indirect=True) def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): + ref_paths = {"ionic_min": "ionicmin_test"} fake_run_jdftx_kwargs = {} @@ -43,11 +46,10 @@ def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clea output1 = responses[job.uuid][1].output assert isinstance(output1, TaskDoc) - @pytest.mark.parametrize("mock_cwd", ["latticemin_test"], indirect=True) def test_latticemin_maker( mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir -): + ): ref_paths = {"lattice_min": "latticemin_test"} fake_run_jdftx_kwargs = {} From eb8e66351704c3e69d1eea250a923e9a600c7746 Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Fri, 1 Nov 2024 12:31:57 -0600 Subject: [PATCH 164/203] Changed mock_cwd fixture in jdftx conftest to return a string instead of PosixPath. --- tests/jdftx/conftest.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 219aed9beb..f596c2628b 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -42,7 +42,7 @@ def mock_cwd(monkeypatch, request): mock_path = ( Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}" ).resolve() - monkeypatch.setattr(os, "getcwd", lambda: mock_path) + monkeypatch.setattr(os, "getcwd", lambda: str(mock_path)) @pytest.fixture From 50bc750d847cc62a90e7f79b0477a3e8fb660092 Mon Sep 17 00:00:00 2001 From: Cooper Tezak Date: Wed, 13 Nov 2024 10:09:15 -0700 Subject: [PATCH 165/203] Refactored to change pymatgen.io.jdftx module import names --- src/atomate2/jdftx/schemas/calculation.py | 6 ++-- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 38 ++++++----------------- src/atomate2/jdftx/sets/base.py | 15 +++++---- 3 files changed, 20 insertions(+), 39 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 0641cc6ac9..2524862216 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -8,8 +8,8 @@ from pydantic import BaseModel, Field from pymatgen.core.structure import Structure -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile -from pymatgen.io.jdftx.jdftxoutfile import JDFTXOutfile +from pymatgen.io.jdftx.inputs import JDFTXInfile +from pymatgen.io.jdftx.outputs import JDFTXOutfile from atomate2.jdftx.schemas.enums import TaskType @@ -25,7 +25,7 @@ class CalculationInput(BaseModel): # Waiting on parsers to be finished. structure: Structure = Field( - None, description="input structure to JDFTx calcualtion" + None, description="input structure to JDFTx calculation" ) parameters: dict = Field(None, description="input tags in JDFTx in file") diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index feace965c7..52bd1ff8a8 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -48,34 +48,6 @@ symmetries: none ### Pseudopotential ### ion-species: GBRV_v1.5/$ID_pbe_v1.uspp -# ### Output Files ### -# dump-name: jdftx.$VAR -# dump: -# - freq: End -# var: Dtot -# - freq: End -# var: BoundCharge -# - freq: End -# var: State -# - freq: End -# var: Forces -# - freq: End -# var: Ecomponents -# - freq: End -# var: VfluidTot -# - freq: End -# var: ElecDensity -# - freq: End -# var: KEdensity -# - freq: End -# var: EigStats -# - freq: End -# var: BandEigs -# - freq: End -# var: bandProjections -# - freq: End -# var: DOS - ### Output Files ### dump-name: jdftx.$VAR @@ -83,3 +55,13 @@ dump: - End: Dtot: True State: True + BoundCharge: True + Forces: True + Ecomponents: True + VfluidTot: True + ElecDensity: True + KEdensity: True + EigStats: True + BandEigs: True + bandProjections: True + DOS: True diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 6ce3ff1aa8..d838c00edb 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -10,7 +10,7 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile, JDFTXStructure +from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure if TYPE_CHECKING: from pymatgen.core import Structure @@ -59,11 +59,10 @@ def write_input( if not overwrite and (directory / infile).exists(): raise FileExistsError(f"{directory / infile} already exists.") - print(directory) + jdftxinput = condense_jdftxinputs(self.jdftxinput, self.jdftxstructure) jdftxinput.write_file(filename=(directory / infile)) - print(f"Wrote JDFTx input file to {directory / infile}") @staticmethod def from_directory( @@ -121,7 +120,6 @@ def get_input_set( """ jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings - print(jdftxinputs) jdftxinput = JDFTXInfile.from_dict(jdftxinputs) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) @@ -131,9 +129,11 @@ def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure ) -> JDFTXInfile: """ - Function to combine a JDFTXInputs class with calculation + Combine JDFTXInfile and JDFTxStructure into complete JDFTXInfile. + + Function combines a JDFTXInfile class with calculation settings and a JDFTxStructure that defines the structure - into one JDFTXInputs instance. + into one JDFTXInfile instance. Parameters ---------- @@ -149,5 +149,4 @@ def condense_jdftxinputs( A JDFTXInfile that includes the calculation parameters and input structure. """ - condensed_inputs = jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) - return condensed_inputs + return jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) From 67c2991af10133bb1a6cdf7c04672e3c1edeab26 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Sun, 17 Nov 2024 09:28:30 -0800 Subject: [PATCH 166/203] Added k-point calculation in JdftxInputGenerator and default BEAST config --- src/atomate2/jdftx/jobs/core.py | 13 +++++++ src/atomate2/jdftx/sets/BeastConfig.yaml | 1 + src/atomate2/jdftx/sets/base.py | 48 +++++++++++++++++++++++- 3 files changed, 60 insertions(+), 2 deletions(-) create mode 100644 src/atomate2/jdftx/sets/BeastConfig.yaml diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index 27f77061cc..b765760cf2 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -48,3 +48,16 @@ class LatticeMinMaker(BaseJdftxMaker): input_set_generator: JdftxInputGenerator = field( default_factory=LatticeMinSetGenerator ) + +@dataclass +class SurfaceMinMaker(BaseJdftxMaker): + """Maker to create surface relaxation job.""" + + name: str = "surface_ionic_min" + input_set_generator: JdftxInputGenerator = field( + default_factory=IonicMinSetGenerator( + user_settings={ + + } + ) + ) \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/BeastConfig.yaml b/src/atomate2/jdftx/sets/BeastConfig.yaml new file mode 100644 index 0000000000..e6f51babb9 --- /dev/null +++ b/src/atomate2/jdftx/sets/BeastConfig.yaml @@ -0,0 +1 @@ +kpoint-density: 1000 \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index d838c00edb..8cb3fb924b 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -11,13 +11,15 @@ from monty.serialization import loadfn from pymatgen.io.core import InputGenerator, InputSet from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure +from pymatgen.io.vasp import Kpoints +from pymatgen.util.typing import Kpoint if TYPE_CHECKING: from pymatgen.core import Structure from pymatgen.util.typing import PathLike _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") - +_BEAST_CONFIG = loadfn(get_mod_path("atomate2.jdftx.sets") / "BeastConfig.yaml") FILE_NAMES = {"in": "init.in", "out": "jdftx.out"} @@ -83,11 +85,25 @@ def from_directory( @dataclass class JdftxInputGenerator(InputGenerator): - """A class to generate JDFTx input sets.""" + """A class to generate JDFTx input sets. + + Args: + user_settings (dict): User JDFTx settings. This allows the user to + override the default JDFTx settings loaded in the default_settings + argument. + user_kpoint_settings (dict): User settings for overriding the + calculation of the k-point grid. The user can set the k-point + density with "kpoint-density". + config_dict (dict): The config dictionary used to set input paremeters + used in the calculation of JDFTx tags. + default_settings: Default JDFTx settings. + """ # copy _BASE_JDFTX_SET to ensure each class instance has its own copy # otherwise in-place changes can affect other instances user_settings: dict = field(default_factory=dict) + user_kpoint_settings: dict = field(default_factory=dict) + config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG) default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET) def __post_init__(self) -> None: @@ -124,6 +140,34 @@ def get_input_set( return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) + def get_kgrid( + self, + structure:Structure + ) -> Kpoint: + """Get k-point grid. + + Parameters + ---------- + structure + A pymatgen structure. + + Returns + ------- + Kpoints + A tuple of integers specifying the k-point grid. + """ + if self.user_kpoint_settings == {}: + kpoints = Kpoints.automatic_density( + structure=structure, + kppa=self.config_dict.get("kpoint-density") + ) + else: + if "kpoint-density" in self.user_kpoint_settings.keys(): + kpoints = Kpoints.automatic_density( + structure=structure, + kppa=self.user_kpoint_settings["kpoint-density"] + ) + colomb_interaction = self.settings def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure From a4fc0482c1af7f42485667a2b37da738ae6e5700 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 18 Nov 2024 07:10:10 -0800 Subject: [PATCH 167/203] moved jobs to adsroption.py --- in.kpts | 92 ++++++++++++++++++ src/atomate2/jdftx/jobs/adsorption.py | 37 +++++++ src/atomate2/jdftx/jobs/core.py | 13 --- src/atomate2/jdftx/sets/BeastConfig.yaml | 3 +- src/atomate2/jdftx/sets/base.py | 119 ++++++++++++++++++++--- 5 files changed, 236 insertions(+), 28 deletions(-) create mode 100644 in.kpts create mode 100644 src/atomate2/jdftx/jobs/adsorption.py diff --git a/in.kpts b/in.kpts new file mode 100644 index 0000000000..583ea455f2 --- /dev/null +++ b/in.kpts @@ -0,0 +1,92 @@ +latt-move-scale 0.0 0.0 0.0 +coords-type Cartesian +lattice \ +14.514261000000 \ + -4.847013000000 0.000000000000 0.000000000000 \ + 13.681017000000 0.000000000000 -0.311720000000 \ + -0.311720000000 55.73418200000 +ion V 0.678403000000 0.960072000000 21.892449000000 0 +ion V 2.371992000000 3.354685000000 25.582791000000 1 +ion V 0.843582000000 1.194610000000 29.651005000000 1 +ion V 2.536830000000 3.590669000000 33.353918000000 1 +ion V -0.937268000000 5.520411000000 21.788542000000 0 +ion V 0.756794000000 7.916046000000 25.478773000000 1 +ion V -0.771563000000 5.755358000000 29.545533000000 1 +ion V 0.921018000000 8.154277000000 33.251833000000 1 +ion V -2.552939000000 10.080751000000 21.684635000000 0 +ion V -0.860346000000 12.477024000000 25.375366000000 1 +ion V -2.387365000000 10.316536000000 29.442070000000 1 +ion V -0.693724000000 12.711665000000 33.146884000000 1 +ion V 5.516490000000 0.960072000000 21.788542000000 0 +ion V 7.207463000000 3.356037000000 25.478607000000 1 +ion V 5.682688000000 1.195510000000 29.545511000000 1 +ion V 7.378808000000 3.591369000000 33.251459000000 1 +ion V 3.900819000000 5.520411000000 21.684635000000 0 +ion V 5.592992000000 7.915295000000 25.374477000000 1 +ion V 4.067238000000 5.755727000000 29.440557000000 1 +ion V 5.761975000000 8.154086000000 33.146983000000 1 +ion V 2.285148000000 10.080751000000 21.580729000000 0 +ion V 3.977586000000 12.475895000000 25.271228000000 1 +ion V 2.452022000000 10.317513000000 29.338325000000 1 +ion V 4.145988000000 12.713041000000 33.043373000000 1 +ion V 10.354577000000 0.960072000000 21.684635000000 0 +ion V 12.047744000000 3.355226000000 25.376707000000 1 +ion V 10.522137000000 1.196040000000 29.442931000000 1 +ion V 12.213490000000 3.591121000000 33.146512000000 1 +ion V 8.738906000000 5.520411000000 21.580729000000 0 +ion V 10.430916000000 7.917004000000 25.272242000000 1 +ion V 8.907020000000 5.756950000000 29.337712000000 1 +ion V 10.598715000000 8.153155000000 33.043089000000 1 +ion V 7.123235000000 10.080751000000 21.476822000000 0 +ion V 8.817218000000 12.476861000000 25.169528000000 1 +ion V 7.291334000000 10.317893000000 29.233430000000 1 +ion V 8.983171000000 12.713048000000 32.937581000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp + +symmetries none + +kpoint-folding 1 1 0 + +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +elec-n-bands 280 +spintype z-spin +elec-initial-magnetization 0.0 no +converge-empty-states yes + +coulomb-truncation-embed 4.83064 6.83629 27.4122 + +initial-state $VAR + +ionic-minimize \ + energyDiffThreshold 3.6749322474956637e-06 \ + nIterations 0 +lattice-minimize \ + nIterations 0 +electronic-minimize \ + energyDiffThreshold 1e-07 \ + nIterations 100 + +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE + +dump-name $VAR +dump End BoundCharge Dtot +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS +dump End Forces +dump End Ecomponents + diff --git a/src/atomate2/jdftx/jobs/adsorption.py b/src/atomate2/jdftx/jobs/adsorption.py new file mode 100644 index 0000000000..4210ce8b65 --- /dev/null +++ b/src/atomate2/jdftx/jobs/adsorption.py @@ -0,0 +1,37 @@ +"""Core jobs for running JDFTx calculations.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass, field +from typing import TYPE_CHECKING + +from atomate2.jdftx.jobs.base import BaseJdftxMaker +from atomate2.jdftx.sets.core import ( + IonicMinSetGenerator, +) + +if TYPE_CHECKING: + from atomate2.jdftx.sets.base import JdftxInputGenerator + +logger = logging.getLogger(__name__) + +@dataclass +class SurfaceMinMaker(BaseJdftxMaker): + """Maker to create surface relaxation job.""" + + name: str = "surface_ionic_min" + input_set_generator: JdftxInputGenerator = field( + default_factory=IonicMinSetGenerator( + user_settings={ + "coulomb-interaction": { + "truncationType": "Slab", + "dir": "001" + } + }, + auto_coulomb_truncation = True, + ) + ) + +class MolMinMaker(BaseJdftxMaker): + """Maker to create molecule relaxation job.""" \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index b765760cf2..27f77061cc 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -48,16 +48,3 @@ class LatticeMinMaker(BaseJdftxMaker): input_set_generator: JdftxInputGenerator = field( default_factory=LatticeMinSetGenerator ) - -@dataclass -class SurfaceMinMaker(BaseJdftxMaker): - """Maker to create surface relaxation job.""" - - name: str = "surface_ionic_min" - input_set_generator: JdftxInputGenerator = field( - default_factory=IonicMinSetGenerator( - user_settings={ - - } - ) - ) \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/BeastConfig.yaml b/src/atomate2/jdftx/sets/BeastConfig.yaml index e6f51babb9..ab0b5f0a56 100644 --- a/src/atomate2/jdftx/sets/BeastConfig.yaml +++ b/src/atomate2/jdftx/sets/BeastConfig.yaml @@ -1 +1,2 @@ -kpoint-density: 1000 \ No newline at end of file +kpoint-density: 1000 +coulomb-truncation: True \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 8cb3fb924b..3b888a63d2 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -12,7 +12,7 @@ from pymatgen.io.core import InputGenerator, InputSet from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure from pymatgen.io.vasp import Kpoints -from pymatgen.util.typing import Kpoint +from pymatgen.util.typing import Kpoint, Tuple3Floats if TYPE_CHECKING: from pymatgen.core import Structure @@ -91,9 +91,13 @@ class JdftxInputGenerator(InputGenerator): user_settings (dict): User JDFTx settings. This allows the user to override the default JDFTx settings loaded in the default_settings argument. - user_kpoint_settings (dict): User settings for overriding the - calculation of the k-point grid. The user can set the k-point - density with "kpoint-density". + coulomb_truncation (bool) = False: + Whether to use coulomb truncation and calculate the coulomb + truncation center. Only works for molecules and slabs. + auto_kpoint_density: + Reciprocal k-point density for automatic k-point calculation. If + k-points are specified in user_settings, they will not be + overridden. config_dict (dict): The config dictionary used to set input paremeters used in the calculation of JDFTx tags. default_settings: Default JDFTx settings. @@ -102,7 +106,8 @@ class JdftxInputGenerator(InputGenerator): # copy _BASE_JDFTX_SET to ensure each class instance has its own copy # otherwise in-place changes can affect other instances user_settings: dict = field(default_factory=dict) - user_kpoint_settings: dict = field(default_factory=dict) + coulomb_truncation: bool = False + auto_kpoint_density: int = 1000 config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG) default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET) @@ -138,9 +143,14 @@ def get_input_set( jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) + self.set_kgrid(structure=structure) + self.set_coulomb_truncation(structure=structure) + + jdftxinputs = self.settings + jdftxinput = JDFTXInfile.from_dict(jdftxinputs) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) - def get_kgrid( + def set_kgrid( self, structure:Structure ) -> Kpoint: @@ -156,18 +166,99 @@ def get_kgrid( Kpoints A tuple of integers specifying the k-point grid. """ - if self.user_kpoint_settings == {}: + # never override k grid definition in user settings + if "kpoint-folding" in self.user_settings.keys(): + return + # calculate k-grid with k-point density + else: kpoints = Kpoints.automatic_density( structure=structure, - kppa=self.config_dict.get("kpoint-density") + kppa=self.auto_kpoint_density ) + kpoints = kpoints.kpts + if self._is_surface_calc(): + kpoints[-1] = 1 + elif self._is_molecule_calc(): + kpoints = [1, 1, 1] + kpoint_update = {"kpoint-folding": + { + "n0": kpoints[0], + "n1": kpoints[1], + "n2": kpoints[2], + } + } + self.settings.update(kpoint_update) + return + + def set_coulomb_truncation( + self, + structure:Structure, + jdftxinput:JDFTXInfile + ) -> JDFTXInfile: + """ + Set coulomb-truncation for JDFTXInfile. + + Check config_dict to determine whether to use coulomb-truncation. + Specify "coulomb-truncation": bool in self.user_settings to override + config_dict. Calculate center of mass of the unit cell, set the + coulomb-truncation tag in the JDFTXInfile, and return the JDFTXInfile. + + Parameters + ---------- + structure + A pymatgen structure + jdftxinputs + A pymatgen.io.jdftx.inputs.JDFTXInfile object + + Returns + ------- + jdftxinputs + A pymatgen.io.jdftx.inputs.JDFTXInfile object + + """ + if self._is_surface_calc(): + + elif self._is_molecule_calc(): + + else: + jdftxinput["coulomb-interaction"] = "Periodic" + + + def _is_surface_calc( + self + ) -> bool: + """ + Check if calculation is for surface. + + First set coulomb-truncation based on config_dict. Override with + self.settings for coulomb-interaction type Slab. + Override with self.user_coulomb_settings. + + Returns + ------- + A boolean where True means this is a surface calculation + """ + is_surface = False + if "coulomb-interaction" in self.user_settings(): + if self.user_settings["coulomb-interaction"]["truncationType"] == "Slab": + is_surface = True else: - if "kpoint-density" in self.user_kpoint_settings.keys(): - kpoints = Kpoints.automatic_density( - structure=structure, - kppa=self.user_kpoint_settings["kpoint-density"] - ) - colomb_interaction = self.settings + False + + def _is_molecule_calc( + self + ) -> bool: + """ + Check if calculation is for surface. + + First set coulomb-truncation based on config_dict. Override with + self.settings for coulomb-interaction type Slab. + Override with self.user_coulomb_settings. + + Returns + ------- + A boolean where True means this is a surface calculation + """ def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure From ea2af6291c6b387224c4b42970dae4c0c38c43ff Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 18 Nov 2024 10:42:25 -0800 Subject: [PATCH 168/203] Updated base JDFTX set generator. --- src/atomate2/jdftx/sets/base.py | 165 +++++++++++++++++++++----------- 1 file changed, 111 insertions(+), 54 deletions(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 3b888a63d2..d2e2466e36 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -6,20 +6,26 @@ from dataclasses import dataclass, field from importlib.resources import files as get_mod_path from pathlib import Path -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING, Any, Union +import numpy as np +from scipy import constants as const from monty.serialization import loadfn +from pymatgen.core import Structure +from pymatgen.core.units import eV_to_Ha, ang_to_bohr from pymatgen.io.core import InputGenerator, InputSet from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure from pymatgen.io.vasp import Kpoints from pymatgen.util.typing import Kpoint, Tuple3Floats +from atomate2 import SETTINGS + if TYPE_CHECKING: - from pymatgen.core import Structure from pymatgen.util.typing import PathLike _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") _BEAST_CONFIG = loadfn(get_mod_path("atomate2.jdftx.sets") / "BeastConfig.yaml") +_PSEUDO_CONFIG = loadfn(get_mod_path("atomate2.jdftx.sets") / "PseudosConfig.yaml") FILE_NAMES = {"in": "init.in", "out": "jdftx.out"} @@ -94,10 +100,16 @@ class JdftxInputGenerator(InputGenerator): coulomb_truncation (bool) = False: Whether to use coulomb truncation and calculate the coulomb truncation center. Only works for molecules and slabs. - auto_kpoint_density: + auto_kpoint_density (int) = 1000: Reciprocal k-point density for automatic k-point calculation. If k-points are specified in user_settings, they will not be overridden. + potential (None, float) = None: + Potential vs SHE for GC-DFT calculation. + calc_type (str) = "bulk": + Type of calculation used for setting input parameters. Options are: + ["bulk", "surface", "molecule"]. + pseudopotentials (str) = "GBRV" config_dict (dict): The config dictionary used to set input paremeters used in the calculation of JDFTx tags. default_settings: Default JDFTx settings. @@ -108,11 +120,20 @@ class JdftxInputGenerator(InputGenerator): user_settings: dict = field(default_factory=dict) coulomb_truncation: bool = False auto_kpoint_density: int = 1000 + potential: Union[None, float] = None + calc_type: str = "bulk" + pseudos: str = "GBRV_v1.5" config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG) default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET) def __post_init__(self) -> None: """Post init formatting of arguments.""" + calc_type_options = ["bulk", "surface", "molecule"] + if self.calc_type not in calc_type_options: + raise ValueError( + f"calc type f{self.calc_type} not in list of supported calc " + "types: {calc_type_options}." + ) self.settings = self.default_settings.copy() self.settings.update(self.user_settings) self._apply_settings(self.settings) @@ -139,6 +160,12 @@ def get_input_set( JdftxInputSet A JDFTx input set. """ + self.set_kgrid(structure=structure) + self.set_coulomb_interaction(structure=structure) + self.set_nbands(structure=structure) + self.set_mu() + self.set_pseudos() + jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) @@ -175,10 +202,10 @@ def set_kgrid( structure=structure, kppa=self.auto_kpoint_density ) - kpoints = kpoints.kpts - if self._is_surface_calc(): + kpoints = kpoints.kpts + if self.calc_type == "surface": kpoints[-1] = 1 - elif self._is_molecule_calc(): + elif self.calc_type == "molecule": kpoints = [1, 1, 1] kpoint_update = {"kpoint-folding": { @@ -190,25 +217,19 @@ def set_kgrid( self.settings.update(kpoint_update) return - def set_coulomb_truncation( + def set_coulomb_interaction( self, structure:Structure, - jdftxinput:JDFTXInfile - ) -> JDFTXInfile: + ) -> JDFTXInfile: """ - Set coulomb-truncation for JDFTXInfile. + Set coulomb-interaction and coulomb-truncation for JDFTXInfile. - Check config_dict to determine whether to use coulomb-truncation. - Specify "coulomb-truncation": bool in self.user_settings to override - config_dict. Calculate center of mass of the unit cell, set the - coulomb-truncation tag in the JDFTXInfile, and return the JDFTXInfile. + Description Parameters ---------- structure A pymatgen structure - jdftxinputs - A pymatgen.io.jdftx.inputs.JDFTXInfile object Returns ------- @@ -216,49 +237,81 @@ def set_coulomb_truncation( A pymatgen.io.jdftx.inputs.JDFTXInfile object """ - if self._is_surface_calc(): - - elif self._is_molecule_calc(): - - else: - jdftxinput["coulomb-interaction"] = "Periodic" - - - def _is_surface_calc( - self - ) -> bool: + if "coulomb-interaction" in self.settings.keys(): + return + if self.calc_type == "bulk": + self.settings["coulomb-interaction"] = { + "truncationType": "Periodic", + } + return + elif self.calc_type == "surface": + self.settings["coulomb-interaction"] = { + "truncationType": "Slab", + "dir": "001", + } + elif self.calc_type == "molecule": + self.settings["coulomb-interaction"] = { + "truncationType": "Isolated", + } + com = center_of_mass(structure=structure) + com = com @ structure.lattice * ang_to_bohr + self.settings["coulomb-truncation-embed"] = { + "c0": com[0], + "c1": com[1], + "c2": com[2], + } + return + + def set_nbands( + self, + structure:Structure + ) -> None: """ - Check if calculation is for surface. - - First set coulomb-truncation based on config_dict. Override with - self.settings for coulomb-interaction type Slab. - Override with self.user_coulomb_settings. - - Returns - ------- - A boolean where True means this is a surface calculation + Set number of bands in DFT calculation. """ - is_surface = False - if "coulomb-interaction" in self.user_settings(): - if self.user_settings["coulomb-interaction"]["truncationType"] == "Slab": - is_surface = True + nelec = 0 + for atom in structure.species: + nelec += _PSEUDO_CONFIG[self.pseudos][str(atom)] + nbands_add = int(nelec / 2) + 10 + nbands_mult = int((nelec/2)) * _BEAST_CONFIG["bands_multiplier"] + self.settings["nbands"] = max(nbands_add, nbands_mult) + return + + def set_pseudos( + self, + ) -> None: + """ + Set ion-species tag corresponding to pseudopotentials + """ + if SETTINGS.JDFTX_PSEUDOS_DIR != None: + psuedos_str = str( + Path(SETTINGS.JDFTX_PSEUDOS_DIR) / Path(self.pseudos) + ) + else: + pseudos_str = self.pseudos + add_tags = [] + for suffix in _PSEUDO_CONFIG[self.pseudos]["suffixes"]: + add_tags.append(pseudos_str+"/$ID"+suffix) + # do not override pseudopotentials in settings + if "ion-species" in self.settings.keys(): + return else: - False + self.settings["ion-species"] = add_tags + return - def _is_molecule_calc( - self - ) -> bool: - """ - Check if calculation is for surface. - - First set coulomb-truncation based on config_dict. Override with - self.settings for coulomb-interaction type Slab. - Override with self.user_coulomb_settings. - - Returns - ------- - A boolean where True means this is a surface calculation + def set_mu(self) -> None: + """ + Set absolute electron chemical potential (fermi level) for GC-DFT. """ + # never override mu in settings + if "target-mu" in self.settings.keys(): + return + solvent_model = self.settings["pcm-variant"] + ashep = _BEAST_CONFIG["ASHEP"][solvent_model] + # calculate absolute potential in Hartree + mu = -(ashep - self.potential) / eV_to_Ha + self.settings["target-mu"] = {"mu": mu} + return def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure @@ -285,3 +338,7 @@ def condense_jdftxinputs( parameters and input structure. """ return jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) + +def center_of_mass(structure:Structure): + weights = [site.species.weight for site in structure] + return np.average(structure.frac_coords, weights=weights, axis=0) \ No newline at end of file From 20772d735e64c984a9ef6472e3b6e7835cbf8ad6 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 18 Nov 2024 10:44:00 -0800 Subject: [PATCH 169/203] Added defaults to configuration yamls in jdftx/sets --- src/atomate2/jdftx/sets/BeastConfig.yaml | 5 +- src/atomate2/jdftx/sets/PseudosConfig.yaml | 200 +++++++++++++++++++++ 2 files changed, 204 insertions(+), 1 deletion(-) create mode 100644 src/atomate2/jdftx/sets/PseudosConfig.yaml diff --git a/src/atomate2/jdftx/sets/BeastConfig.yaml b/src/atomate2/jdftx/sets/BeastConfig.yaml index ab0b5f0a56..f634f78e13 100644 --- a/src/atomate2/jdftx/sets/BeastConfig.yaml +++ b/src/atomate2/jdftx/sets/BeastConfig.yaml @@ -1,2 +1,5 @@ kpoint-density: 1000 -coulomb-truncation: True \ No newline at end of file +coulomb-truncation: True +bands_multiplier: 1.2 +ASHEP: # absolute SHE potential in V + CANDLE: -4.66 \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/PseudosConfig.yaml b/src/atomate2/jdftx/sets/PseudosConfig.yaml new file mode 100644 index 0000000000..5f3d9c0d0d --- /dev/null +++ b/src/atomate2/jdftx/sets/PseudosConfig.yaml @@ -0,0 +1,200 @@ +# Number of electrons for each element in each pseudopotential +GBRV: + suffixes: + - _pbe.uspp + Cd: 12 + Be: 4 + Br: 7 + Fe: 16 + K: 9 + Rb: 9 + Os: 16 + La: 11 + Tc: 15 + Ni: 18 + Te: 6 + Ti: 12 + Rh: 15 + Ga: 19 + Se: 6 + Au: 11 + Mn: 15 + Ru: 16 + Zr: 12 + Pd: 16 + Re: 15 + F: 7 + N: 5 + Cs: 9 + Sn: 14 + Hg: 12 + Ta: 13 + Ir: 15 + Hf: 12 + Ca: 10 + Si: 4 + Sr: 10 + Bi: 15 + Li: 3 + W: 14 + B: 3 + P: 5 + As: 5 + Ge: 14 + V: 13 + Zn: 20 + Mg: 10 + Y: 11 + Pb: 14 + Sb: 15 + Al: 3 + Ba: 10 + Cr: 14 + Mo: 14 + I: 7 + O: 6 + Nb: 13 + Ag: 19 + Cu: 19 + Tl: 13 + C: 4 + Co: 17 + Pt: 16 + S: 6 + Na: 9 + Sc: 11 + Cl: 7 + In: 13 + H: 1 + +GBRV_v1.5: + Cd: 12 + Be: 4 + Br: 7 + Fe: 16 + K: 9 + Rb: 9 + Os: 16 + La: 11 + Tc: 15 + Ni: 18 + Te: 6 + Ti: 12 + Rh: 15 + Ga: 19 + Se: 6 + Au: 11 + Mn: 15 + Ru: 16 + Zr: 12 + Pd: 16 + Re: 15 + F: 7 + N: 5 + Cs: 9 + Sn: 14 + Hg: 12 + Ta: 13 + Ir: 15 + Hf: 12 + Ca: 10 + Si: 4 + Sr: 10 + Bi: 15 + Li: 3 + W: 14 + B: 3 + P: 5 + As: 5 + Ge: 14 + V: 13 + Zn: 20 + Mg: 10 + Y: 11 + Pb: 14 + Sb: 15 + Al: 3 + Ba: 10 + Cr: 14 + Mo: 14 + I: 7 + O: 6 + Nb: 13 + Ag: 19 + Cu: 19 + Tl: 13 + C: 4 + Co: 17 + Pt: 16 + S: 6 + Na: 9 + Sc: 11 + Cl: 7 + In: 13 + H: 1 + +SG15: + Cd: 12 + Be: 4 + Br: 7 + Fe: 16 + K: 9 + Rb: 9 + Os: 16 + La: 11 + Tc: 15 + Ni: 18 + Te: 6 + Ti: 12 + Rh: 15 + Ga: 19 + Se: 6 + Au: 11 + Mn: 15 + Ru: 16 + Zr: 12 + Pd: 16 + Re: 15 + F: 7 + N: 5 + Cs: 9 + Sn: 14 + Hg: 12 + Ta: 13 + Ir: 15 + Hf: 12 + Ca: 10 + Si: 4 + Sr: 10 + Bi: 15 + Li: 3 + W: 14 + B: 3 + P: 5 + As: 5 + Ge: 14 + V: 13 + Zn: 20 + Mg: 10 + Y: 11 + Pb: 14 + Sb: 15 + Al: 3 + Ba: 10 + Cr: 14 + Mo: 14 + I: 7 + O: 6 + Nb: 13 + Ag: 19 + Cu: 19 + Tl: 13 + C: 4 + Co: 17 + Pt: 16 + S: 6 + Na: 9 + Sc: 11 + Cl: 7 + In: 13 + H: 1 \ No newline at end of file From 4c999949798170f5eeb76f36df6aec4d07d49e58 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 18 Nov 2024 10:45:14 -0800 Subject: [PATCH 170/203] Added JDFTX_PSEUDOS_DIR to settings.py --- src/atomate2/settings.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 921ba38c9d..423c182afe 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -245,6 +245,11 @@ class Atomate2Settings(BaseSettings): JDFTX_CMD: str = Field("jdftx", description="Command to run jdftx.") + JDFTX_PSEUDOS_DIR: Optional[str] = Field( + None, + description="location of JDFTX pseudopotentials." + ) + @model_validator(mode="before") @classmethod def load_default_settings(cls, values: dict[str, Any]) -> dict[str, Any]: From f50e8fb7a6b348b054016e006006240e4d8d7db2 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 18 Nov 2024 11:12:56 -0800 Subject: [PATCH 171/203] cleaning up small file changes --- src/atomate2/jdftx/jobs/adsorption.py | 59 ++++++++++++++++++++++----- src/atomate2/jdftx/sets/base.py | 3 +- 2 files changed, 51 insertions(+), 11 deletions(-) diff --git a/src/atomate2/jdftx/jobs/adsorption.py b/src/atomate2/jdftx/jobs/adsorption.py index 4210ce8b65..c67244cf76 100644 --- a/src/atomate2/jdftx/jobs/adsorption.py +++ b/src/atomate2/jdftx/jobs/adsorption.py @@ -6,32 +6,71 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING +from jobflow import job + from atomate2.jdftx.jobs.base import BaseJdftxMaker from atomate2.jdftx.sets.core import ( IonicMinSetGenerator, ) if TYPE_CHECKING: - from atomate2.jdftx.sets.base import JdftxInputGenerator + from atomate2.jdftx.sets.core import JdftxInputGenerator + from pymatgen.core import Structure logger = logging.getLogger(__name__) @dataclass class SurfaceMinMaker(BaseJdftxMaker): """Maker to create surface relaxation job.""" - name: str = "surface_ionic_min" input_set_generator: JdftxInputGenerator = field( default_factory=IonicMinSetGenerator( - user_settings={ - "coulomb-interaction": { - "truncationType": "Slab", - "dir": "001" - } - }, - auto_coulomb_truncation = True, + coulomb_truncation = True, + auto_kpoint_density = 1000, + calc_type="surface", ) ) class MolMinMaker(BaseJdftxMaker): - """Maker to create molecule relaxation job.""" \ No newline at end of file + """Maker to create molecule relaxation job.""" + name: str = "surface_ionic_min" + input_set_generator: JdftxInputGenerator = field( + default_factory=IonicMinSetGenerator( + coulomb_truncation = True, + calc_type="molecule", + ) + ) + + + +@job +def generate_slab( + bulk_structure: Structure, + min_slab_size: float, + surface_idx: tuple, + min_vacuum_size: float, + min_lw: float, +) -> Structure: + """Generate the adsorption slabs without adsorbates. + Copied from + + Parameters + ---------- + bulk_structure: Structure + The bulk/unit cell structure. + min_slab_size: float + The minimum size of the slab. In Angstroms or number of hkl planes. + See pymatgen.core.surface.SlabGenerator for more details. + surface_idx: tuple + The Miller index [h, k, l] of the surface. + min_vacuum_size: float + The minimum size of the vacuum region. In Angstroms or number of hkl planes. + See pymatgen.core.surface.SlabGenerator for more details. + min_lw: float + The minimum length and width of the slab. + + Returns + ------- + Structure + The slab structure without adsorbates. + """ \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index d2e2466e36..7de9d50c4d 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -122,7 +122,7 @@ class JdftxInputGenerator(InputGenerator): auto_kpoint_density: int = 1000 potential: Union[None, float] = None calc_type: str = "bulk" - pseudos: str = "GBRV_v1.5" + pseudos: str = "GBRV" config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG) default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET) @@ -165,6 +165,7 @@ def get_input_set( self.set_nbands(structure=structure) self.set_mu() self.set_pseudos() + self._apply_settings(self.settings) jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings From 75b44884e575974acda43a369496f3ca2c00a8b8 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 20 Nov 2024 09:52:00 -0800 Subject: [PATCH 172/203] Fixes for base set generator --- src/atomate2/jdftx/jobs/adsorption.py | 2 +- src/atomate2/jdftx/sets/base.py | 46 ++++++++++++++------------- 2 files changed, 25 insertions(+), 23 deletions(-) diff --git a/src/atomate2/jdftx/jobs/adsorption.py b/src/atomate2/jdftx/jobs/adsorption.py index c67244cf76..7d501a260c 100644 --- a/src/atomate2/jdftx/jobs/adsorption.py +++ b/src/atomate2/jdftx/jobs/adsorption.py @@ -24,7 +24,7 @@ class SurfaceMinMaker(BaseJdftxMaker): """Maker to create surface relaxation job.""" name: str = "surface_ionic_min" input_set_generator: JdftxInputGenerator = field( - default_factory=IonicMinSetGenerator( + default_factory= lambda: IonicMinSetGenerator( coulomb_truncation = True, auto_kpoint_density = 1000, calc_type="surface", diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 7de9d50c4d..9cbeaa0395 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -122,7 +122,7 @@ class JdftxInputGenerator(InputGenerator): auto_kpoint_density: int = 1000 potential: Union[None, float] = None calc_type: str = "bulk" - pseudos: str = "GBRV" + pseudopotentials: str = "GBRV" config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG) default_settings: dict = field(default_factory=lambda: _BASE_JDFTX_SET) @@ -160,6 +160,7 @@ def get_input_set( JdftxInputSet A JDFTx input set. """ + print(self.settings) self.set_kgrid(structure=structure) self.set_coulomb_interaction(structure=structure) self.set_nbands(structure=structure) @@ -171,9 +172,6 @@ def get_input_set( jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) - self.set_kgrid(structure=structure) - self.set_coulomb_truncation(structure=structure) - jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) @@ -203,11 +201,11 @@ def set_kgrid( structure=structure, kppa=self.auto_kpoint_density ) - kpoints = kpoints.kpts + kpoints = kpoints.kpts[0] if self.calc_type == "surface": - kpoints[-1] = 1 + kpoints = (kpoints[0], kpoints[1], 1) elif self.calc_type == "molecule": - kpoints = [1, 1, 1] + kpoints = (1,1,1) kpoint_update = {"kpoint-folding": { "n0": kpoints[0], @@ -255,11 +253,11 @@ def set_coulomb_interaction( "truncationType": "Isolated", } com = center_of_mass(structure=structure) - com = com @ structure.lattice * ang_to_bohr + com = com.T @ structure.lattice.matrix * ang_to_bohr self.settings["coulomb-truncation-embed"] = { - "c0": com[0], - "c1": com[1], - "c2": com[2], + "c0": com[0][0], + "c1": com[0][1], + "c2": com[0][2], } return @@ -272,7 +270,7 @@ def set_nbands( """ nelec = 0 for atom in structure.species: - nelec += _PSEUDO_CONFIG[self.pseudos][str(atom)] + nelec += _PSEUDO_CONFIG[self.pseudopotentials][str(atom)] nbands_add = int(nelec / 2) + 10 nbands_mult = int((nelec/2)) * _BEAST_CONFIG["bands_multiplier"] self.settings["nbands"] = max(nbands_add, nbands_mult) @@ -286,12 +284,12 @@ def set_pseudos( """ if SETTINGS.JDFTX_PSEUDOS_DIR != None: psuedos_str = str( - Path(SETTINGS.JDFTX_PSEUDOS_DIR) / Path(self.pseudos) + Path(SETTINGS.JDFTX_PSEUDOS_DIR) / Path(self.pseudopotentials) ) else: - pseudos_str = self.pseudos + pseudos_str = self.pseudopotentials add_tags = [] - for suffix in _PSEUDO_CONFIG[self.pseudos]["suffixes"]: + for suffix in _PSEUDO_CONFIG[self.pseudopotentials]["suffixes"]: add_tags.append(pseudos_str+"/$ID"+suffix) # do not override pseudopotentials in settings if "ion-species" in self.settings.keys(): @@ -307,11 +305,14 @@ def set_mu(self) -> None: # never override mu in settings if "target-mu" in self.settings.keys(): return - solvent_model = self.settings["pcm-variant"] - ashep = _BEAST_CONFIG["ASHEP"][solvent_model] - # calculate absolute potential in Hartree - mu = -(ashep - self.potential) / eV_to_Ha - self.settings["target-mu"] = {"mu": mu} + elif self.potential == None: + return + else: + solvent_model = self.settings["pcm-variant"] + ashep = _BEAST_CONFIG["ASHEP"][solvent_model] + # calculate absolute potential in Hartree + mu = -(ashep - self.potential) / eV_to_Ha + self.settings["target-mu"] = {"mu": mu} return def condense_jdftxinputs( @@ -340,6 +341,7 @@ def condense_jdftxinputs( """ return jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) -def center_of_mass(structure:Structure): +def center_of_mass(structure:Structure) -> np.ndarray: weights = [site.species.weight for site in structure] - return np.average(structure.frac_coords, weights=weights, axis=0) \ No newline at end of file + com = np.average(structure.frac_coords, weights=weights, axis=0) + return com[..., np.newaxis] \ No newline at end of file From a93edf8819f1a763dc75abb7478dbf9354f65b44 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 20 Nov 2024 11:24:13 -0800 Subject: [PATCH 173/203] BaseJdftxSet.yaml tag syntax fix --- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 52bd1ff8a8..657948b481 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -63,5 +63,5 @@ dump: KEdensity: True EigStats: True BandEigs: True - bandProjections: True + BandProjections: True DOS: True From 9826057915ce107007c70ca628b2fdedbfd8ad73 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 20 Nov 2024 15:13:08 -0800 Subject: [PATCH 174/203] automatic magnetic moment setting --- src/atomate2/jdftx/sets/BaseJdftxSet.yaml | 6 +-- src/atomate2/jdftx/sets/base.py | 65 +++++++++++++++++++++-- 2 files changed, 65 insertions(+), 6 deletions(-) diff --git a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml index 657948b481..f6aa8f6bf6 100644 --- a/src/atomate2/jdftx/sets/BaseJdftxSet.yaml +++ b/src/atomate2/jdftx/sets/BaseJdftxSet.yaml @@ -13,9 +13,9 @@ electronic-minimize: elec-smearing: smearingType: Fermi smearingWidth: 0.001 -elec-initial-magnetization: - M: 0 - constrain: False +# elec-initial-magnetization: +# M: 0 +# constrain: False spintype: z-spin core-overlap-check: none converge-empty-states: True diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 9cbeaa0395..bd0bd6b021 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -9,6 +9,7 @@ from typing import TYPE_CHECKING, Any, Union import numpy as np from scipy import constants as const +from collections import defaultdict from monty.serialization import loadfn from pymatgen.core import Structure @@ -160,12 +161,13 @@ def get_input_set( JdftxInputSet A JDFTx input set. """ - print(self.settings) self.set_kgrid(structure=structure) self.set_coulomb_interaction(structure=structure) self.set_nbands(structure=structure) self.set_mu() self.set_pseudos() + self.set_magnetic_moments(structure=structure) + print(self.settings) self._apply_settings(self.settings) jdftx_structure = JDFTXStructure(structure) @@ -279,8 +281,8 @@ def set_nbands( def set_pseudos( self, ) -> None: - """ - Set ion-species tag corresponding to pseudopotentials + """Set ion-species tag corresponding to pseudopotentials + """ if SETTINGS.JDFTX_PSEUDOS_DIR != None: psuedos_str = str( @@ -314,6 +316,63 @@ def set_mu(self) -> None: mu = -(ashep - self.potential) / eV_to_Ha self.settings["target-mu"] = {"mu": mu} return + + def set_magnetic_moments(self, structure:Structure + ) -> None: + """Set the magnetic moments for each atom in the structure. + + If the user specified magnetic moments as JDFTx tags, they will + not be prioritized. The user can also set the magnetic moments in + the site_params dictionary attribute of the structure. If neither above + options are set, the code will initialize all metal atoms with +5 + magnetic moments. + + Parameters + ---------- + structure + A pymatgen structure + + Returns + ------- + None + """ + + # check if user set JFDTx magnetic tags and return if true + if any( + [i in ["initial-magnetic-moments", "elec-initial-magnetization"] + for i in self.settings.keys()] + ): + return + # if magmoms set on structure, build JDFTx tag + if "magmom" in structure.site_properties.keys(): + if len(structure.species) != len(structure.site_properties["magmom"]): + raise ValueError( + f"length of magmom, {structure.site_properties["magmom"]} " + "does not match number of species in structure, " + f"{len(structure.species)}." + ) + magmoms = defaultdict(list) + for magmom, species in zip(structure.site_properties["magmom"], structure.species): + magmoms[species].append(magmom) + tag_str = "" + for element, magmom_list in magmoms.items(): + tag_str += f"{element} " + " ".join(list(map(str,magmom_list))) + " " + # set magmoms to +5 for all metals in structure. + else: + magmoms = defaultdict(list) + for species in structure.species: + if species.is_metal: + magmoms[str(species)].append(5) + else: + magmoms[str(species)].append(0) + tag_str = "" + for element, magmom_list in magmoms.items(): + tag_str += f"{element} " + " ".join(list(map(str,magmom_list))) + " " + self.settings["initial-magnetic-moments"] = tag_str + return + + + def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure From 2c1fb076675ec7027030e98f34f339c7656cb3ab Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 20 Nov 2024 15:32:04 -0800 Subject: [PATCH 175/203] f string fix in JdftxInputGenerator --- src/atomate2/jdftx/sets/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index bd0bd6b021..bdf0dd5f84 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -347,7 +347,7 @@ def set_magnetic_moments(self, structure:Structure if "magmom" in structure.site_properties.keys(): if len(structure.species) != len(structure.site_properties["magmom"]): raise ValueError( - f"length of magmom, {structure.site_properties["magmom"]} " + f"length of magmom, {structure.site_properties['magmom']} " "does not match number of species in structure, " f"{len(structure.species)}." ) From a90e4df3498aeb8a0b71538e4d9a5fa840538bff Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 21 Nov 2024 12:56:28 -0800 Subject: [PATCH 176/203] Added schema attributes --- src/atomate2/jdftx/schemas/calculation.py | 291 ++++++++++++++-------- src/atomate2/jdftx/schemas/enums.py | 34 ++- src/atomate2/jdftx/schemas/task.py | 59 ++--- 3 files changed, 236 insertions(+), 148 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 2524862216..112e70ef19 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -10,25 +10,81 @@ from pymatgen.core.structure import Structure from pymatgen.io.jdftx.inputs import JDFTXInfile from pymatgen.io.jdftx.outputs import JDFTXOutfile +from pymatgen.io.jdftx.joutstructure import JOutStructure +from pymatgen.core.trajectory import Trajectory -from atomate2.jdftx.schemas.enums import TaskType +from atomate2.jdftx.schemas.enums import ( + TaskType, + CalcType, + JDFTxStatus, + SolvationType +) __author__ = "Cooper Tezak " logger = logging.getLogger(__name__) +class Convergence(BaseModel): + """Schema for calculation convergence""" + converged: bool = Field( + True, + description="Whether the JDFTx calculation converged" + ) + geom_converged: bool = Field( + True, + description="Whether the ionic/lattice optimization converged" + ) + elec_converged: bool = Field( + True, + description="Whether the last electronic optimization converged" + ) + geom_converged_reason: str = Field( + None, + description="Reason ionic/lattice convergence was reached" + ) + elec_converged_reason: str = Field( + None, + description="Reason electronic convergence was reached" + ) + + @classmethod + def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile): + converged = jdftxoutput.is_converged() + jstrucs = jdftxoutput.jstrucs + geom_converged = jstrucs.geom_converged + geom_converged_reason = jstrucs.geom_converged_reason + elec_converged = jstrucs.elec_converged + elec_converged_reason = jstrucs.elec_converged_reason + return cls( + converged=converged, + geom_converged=geom_converged, + geom_converged_reason=geom_converged_reason, + elec_converged=elec_converged, + elec_converged_reason=elec_converged_reason + ) + +class RunStatistics(BaseModel): + """JDFTx run statistics.""" + total_time: float = Field( + 0, description="Total wall time for this calculation" + ) + + @classmethod + def from_jdftxoutput(cls, jdftxoutput:JDFTXOutfile): + + return cls( + total_time=jdftxoutput.t_s + ) class CalculationInput(BaseModel): """Document defining JDFTx calculation inputs.""" - # TODO Break out parameters into more explicit dataclass - # fields. - # Waiting on parsers to be finished. - structure: Structure = Field( None, description="input structure to JDFTx calculation" ) - - parameters: dict = Field(None, description="input tags in JDFTx in file") + parameters: dict = Field( + None, + description="input tags in JDFTx in file" + ) @classmethod def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": @@ -64,11 +120,50 @@ class CalculationOutput(BaseModel): ) parameters: Optional[dict] = Field( None, - description="Calculation input parameters", + description="calculation output parameters", + ) + forces: Optional[list] = Field( + None, + description="forces from last ionic step" + ) + energy: float = Field( + None, + description="Final energy" + ) + energy_type: str = Field( + "F", + description="Type of energy returned by JDFTx (e.g., F, G)" + ) + mu: float = Field( + None, + description="Fermi level of last electronic step" + ) + lowdin_charges: list = Field( + None, + description="Lowdin charges from last electronic optimizaiton" + ) + total_charge: float = Field( + None, + description="Total system charge from last electronic step in number of electrons" + ) + stress: list[list] = Field( + None, + description="Stress from last lattice optimization step" + ) + cbm: int = Field( + None, + description="Conduction band minimum / LUMO from last electronic optimization" + ) + vbm: int = Field( + None, + description="Valence band maximum /HOMO from last electonic optimization" + ) + trajectory: Trajectory = Field( + None, + description="Ionic trajectory from last JDFTx run" ) - @classmethod - def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": + def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOutput": """ Create a JDFTx output document from a JDFTXOutfile object. @@ -82,64 +177,82 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "CalculationOutput": CalculationOutput The output document. """ - optimized_structure = jdftxoutput.structure - # jstrucs = jdftxoutput.jstrucs - # TODO write method on JoutStructures to get trajectory - # and handle optional storing of trajectory - fluid_settings = jdftxoutput.jsettings_fluid - electronic_settings = jdftxoutput.jsettings_electronic - lattice_settings = jdftxoutput.jsettings_lattice - ionic_settings = jdftxoutput.jsettings_ionic + optimized_structure: JOutStructure = jdftxoutput.structure + forces = optimized_structure.forces.tolist() + energy = jdftxoutput.e + energy_type = jdftxoutput.eopt_type + mu = jdftxoutput.mu + lowdin_charges = optimized_structure.charges + # total charge in number of electrons (negative of oxidation state) + total_charge = jdftxoutput.total_electrons_uncharged - jdftxoutput.total_electrons + stress = optimized_structure.stress.tolist() + cbm = jdftxoutput.lumo + vbm = jdftxoutput.homo + if kwargs.get("store_trajectory", True) == True: + trajectory = jdftxoutput.trajectory + else: + trajectory = None + + + + fluid_outputs = jdftxoutput.jsettings_fluid + electronic_outputs = jdftxoutput.jsettings_electronic + lattice_outputs = jdftxoutput.jsettings_lattice + ionic_outputs = jdftxoutput.jsettings_ionic parameters = { - "fluid_settings": fluid_settings, - "electronic_settings": electronic_settings, - "lattice_settings": lattice_settings, - "ionic_settings": ionic_settings, + "fluid_outputs": fluid_outputs, + "electronic_outputs": electronic_outputs, + "lattice_outputs": lattice_outputs, + "ionic_outputs": ionic_outputs, } - return cls(structure=optimized_structure, parameters=parameters) - + return cls( + structure=optimized_structure, + forces=forces, + energy=energy, + energy_type=energy_type, + mu=mu, + lowdin_charges=lowdin_charges, + total_charge=total_charge, + stress=stress, + cbm=cbm, + vbm=vbm, + trajectory=trajectory, + parameters=parameters + ) class Calculation(BaseModel): """Full JDFTx calculation inputs and outputs.""" - dir_name: str = Field(None, description="The directory for this JDFTx calculation") + dir_name: str = Field( + None, description="The directory for this JDFTx calculation" + ) input: CalculationInput = Field( None, description="JDFTx input settings for the calculation" ) output: CalculationOutput = Field( None, description="The JDFTx calculation output document" ) - - # TODO implement these after parser is complete - # task_name: str = Field( - # None, - # description="Name of task given by custodian (e.g. opt1, opt2, freq1, freq2)", - # ) - # task_type: TaskType = Field( - # None, - # description="Calculation task type like Single Point, - # Geometry Optimization, Frequency...", - # ) - # calc_type: Union[CalcType, str] = Field( - # None, - # description="Combination of calc type and task type", - # ) - # completed_at: str = Field( - # None, description="Timestamp for when the calculation was completed" - # ) - # has_jdftx_completed: Union[JDFTxStatus, bool] = Field( - # None, description="Whether JDFTx calculated the calculation successfully" - # ) - # We'll only need this if we are using Custodian - # to do error handling and calculation resubmission, which - # will create additional files and paths - # output_file_paths: dict[str, Union[str, Path, dict[s tr, Path]]] = Field( - # None, - # description="Paths (relative to dir_name) of the - # JDFTx output files associated with this calculation", - # ) + converged: Convergence = Field( + None, description="JDFTx job conversion information" + ) + run_stats: RunStatistics = Field( + 0, + description="Statistics for the JDFTx run" + ) + calc_type: CalcType = Field( + None, + description="Calculation type (e.g. PBE)" + ) + task_type: TaskType = Field( + None, + description="Task type (e.g. Lattice Optimization)" + ) + solvation_type: SolvationType = Field( + None, + description="Type of solvation model used (e.g. LinearPCM CANDLE)" + ) @classmethod def from_files( @@ -178,53 +291,32 @@ def from_files( jdftxoutput_file = dir_name / jdftxoutput_file jdftxinput_kwargs = jdftxinput_kwargs if jdftxinput_kwargs else {} - jdftxinput = JDFTXInfile.from_file(jdftxinput_file, **jdftxinput_kwargs) + jdftxinput = JDFTXInfile.from_file(jdftxinput_file) jdftxoutput_kwargs = jdftxoutput_kwargs if jdftxoutput_kwargs else {} - jdftxoutput = JDFTXOutfile.from_file(jdftxoutput_file, **jdftxoutput_kwargs) - # completed_at = str(datetime.fromtimestamp(qcoutput_file.stat().st_mtime)) - # TODO parse times from JDFTx out file and implement them here + jdftxoutput = JDFTXOutfile.from_file(jdftxoutput_file) - input_doc = CalculationInput.from_jdftxinput(jdftxinput) - output_doc = CalculationOutput.from_jdftxoutput(jdftxoutput) + input_doc = CalculationInput.from_jdftxinput(jdftxinput, **jdftxinput_kwargs) + output_doc = CalculationOutput.from_jdftxoutput(jdftxoutput, **jdftxoutput_kwargs) + converged = Convergence.from_jdftxoutput(jdftxoutput) + run_stats = RunStatistics.from_jdftxoutput(jdftxoutput) - # TODO implement the get method on the output parser. - # has_jdftx_completed = ( - # JDFTxStatus.SUCCESS - # if jdftxoutput.get("completed") - # else JDFTxStatus.FAILED - # ) + calc_type = calc_type(input_doc) + task_type = task_type(input_doc) + solvation_type = solvation_type(input_doc) return cls( dir_name=str(dir_name), input=input_doc, output=output_doc, - # TODO implement these methods if we want them - # jdftx_version=qcoutput.data["version"], - # has_jdftx_completed=has_qchem_completed, - # completed_at=completed_at, - # task_type=task_type(input_doc), - # calc_type=calc_type(input_doc, validate_lot=validate_lot), - # task_name= + converged=converged, + run_stats=run_stats, + calc_type=calc_type, + task_type=task_type, + solvation_type=solvation_type, ) -# def solvent( -# parameters: CalculationInput, -# validate_lot: bool = True, -# custom_smd: Optional[str] = None, -# ) -> str: -# """ -# Return the solvent used for this calculation. - -# Args: -# parameters: dict of Q-Chem input parameters -# custom_smd: (Optional) string representing SMD parameters for a -# non-standard solvent -# """ -# TODO adapt this for JDFTx - - def task_type( parameters: CalculationInput, ) -> TaskType: @@ -240,17 +332,12 @@ def task_type( return TaskType("Unknown") +def calc_type( + parameters: CalculationInput, +) -> CalcType: + pass -# def calc_type( -# parameters: CalculationInput, -# validate_lot: bool = True, -# special_run_type: Optional[str] = None, -# ) -> CalcType: -# """ -# Determine the calc type. - -# Args: -# parameters: CalculationInput parameters -# """ -# pass -# TODO implement this +def solvation_type( + parameters: CalculationInput +) -> SolvationType: + pass \ No newline at end of file diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py index 4114be7c2a..08b6ff0144 100644 --- a/src/atomate2/jdftx/schemas/enums.py +++ b/src/atomate2/jdftx/schemas/enums.py @@ -13,16 +13,40 @@ class JDFTxStatus(ValueEnum): class CalcType(ValueEnum): """JDFTx calculation type.""" - PBE_CANDLE = "PBE CANDLE" - PBE_VACUUM = "PBE Vacuum" - PBE_SALSA = "PBE SaLSA" - PBE_GLSSA13 = "PBE GLSSA13" + PBE = "PBE" + HSE = "HSE" class TaskType(ValueEnum): """JDFTx task type.""" SINGLEPOINT = "Single Point" - GEOMOPT = "Geometry Optimization" + LATTICEOPT = "Lattice Optimization" + IONOPT = "Ionic Optimization" FREQ = "Frequency" + SOFTSPHERE = "SoftSphere" DYNAMICS = "Molecular Dynamics" + +class SolvationType(ValueEnum): + """JDFTx solvent type""" + + NONE = "None" + SALSA = "SaLSA" + CDFT = "Classical DFT" + CANON = "CANON" + LINEAR_CANDLE = "LinearPCM CANDLE" + LINEAR_SCCS_ANION = "LinearPCM SCCS_anion" + LINEAR_SCCS_CATION = "LinearPCM SCCS_anion" + LINEAR_SCCS_ANION = "LinearPCM SCCS_cation" + LINEAR_SCCS_G03 = "LinearPCM SCCS_g03" + LINEAR_SCCS_G03BETA = "LinearPCM SCCS_g03beta" + LINEAR_SCCS_G03P = "LinearPCM SCCS_g03p" + LINEAR_SCCS_G03PBETA = "LinearPCM SCCS_g03pbeta" + LINEAR_SCCS_G09 = "LinearPCM SCCS_g09" + LINEAR_SCCS_G09BETA = "LinearPCM SCCS_g09beta" + LINEAR_SGA13 = "LinearPCM SGA13" + LINEAR_SOFTSPHERE = "LinearPCM SoftSphere" + NONLINEAR_SGA13 = "NonlinearPCM SGA13" + + + diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 883bc1b45f..ba778a0450 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -10,13 +10,19 @@ from emmet.core.structure import StructureMetadata from monty.serialization import loadfn from pydantic import BaseModel, Field +from pymatgen.core import Structure from atomate2.jdftx.schemas.calculation import ( Calculation, CalculationInput, CalculationOutput, + RunStatistics +) +from atomate2.jdftx.schemas.enums import ( + CalcType, + JDFTxStatus, + TaskType, ) -from atomate2.jdftx.schemas.enums import CalcType, JDFTxStatus, TaskType from atomate2.jdftx.sets.base import FILE_NAMES from atomate2.utils.datetime import datetime_str @@ -47,25 +53,27 @@ class TaskDoc(StructureMetadata): dir_name: Optional[Union[str, Path]] = Field( None, description="The directory for this JDFTx task" ) - - task_type: Optional[Union[CalcType, TaskType]] = Field( - None, description="the type of JDFTx calculation" - ) - last_updated: str = Field( default_factory=datetime_str, description="Timestamp for this task document was last updated", ) - + comnpleted_at: Optional[str] = Field( + None, description="Timestamp for when this task was completed" + ) calc_inputs: Optional[CalculationInput] = Field( {}, description="JDFTx calculation inputs" ) - + structure: Structure = Field( + None, description="Final output structure" + ) + run_stats: Optional[dict[str, RunStatistics]] = Field( + None, + description="Summary of runtime statistics for each calculation in this task", + ) calc_outputs: Optional[CalculationOutput] = Field( None, description="JDFTx calculation outputs", ) - state: Optional[JDFTxStatus] = Field( None, description="State of this JDFTx calculation" ) @@ -107,7 +115,7 @@ def from_directory( """ logger.info(f"Getting task doc in: {dir_name}") - additional_fields = {} if additional_fields is None else additional_fields + additional_fields = additional_fields or {} dir_name = Path(dir_name) calc_doc = Calculation.from_files( dir_name=dir_name, @@ -124,7 +132,6 @@ def from_directory( # state=_get_state() ) - print(doc.calc_outputs.__dict__) doc = doc.model_copy(update=additional_fields) return doc @@ -155,33 +162,3 @@ def get_uri(dir_name: Union[str, Path]) -> str: pass return f"{hostname}:{fullpath}" - -def _parse_custodian(dir_name: Path) -> Optional[dict]: - """ - Parse custodian.json file. - - Calculations done using custodian have a custodian.json file which tracks the makers - performed and any errors detected and fixed. - - Parameters - ---------- - dir_name - Path to calculation directory. - - Returns - ------- - Optional[dict] - The information parsed from custodian.json file. - """ - filenames = tuple(dir_name.glob("custodian.json*")) - if len(filenames) >= 1: - return loadfn(filenames[0], cls=None) - return None - - -# TODO currently doesn't work b/c has_jdftx_completed method is not implemented -def _get_state(calc: Calculation) -> JDFTxStatus: - """Get state from calculation document of JDFTx task.""" - if calc.has_jdftx_completed: - return JDFTxStatus.SUCCESS - return JDFTxStatus.FAILED From 44d526010c9e45898ded0075df845a91d30ea92a Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 21 Nov 2024 14:04:38 -0800 Subject: [PATCH 177/203] fixed Enum syntax error --- src/atomate2/jdftx/schemas/enums.py | 1 - tests/jdftx/schemas/__init__.py | 0 tests/jdftx/schemas/test_taskdoc.py | 9 +++++++++ 3 files changed, 9 insertions(+), 1 deletion(-) create mode 100644 tests/jdftx/schemas/__init__.py create mode 100644 tests/jdftx/schemas/test_taskdoc.py diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py index 08b6ff0144..94d01bd47b 100644 --- a/src/atomate2/jdftx/schemas/enums.py +++ b/src/atomate2/jdftx/schemas/enums.py @@ -37,7 +37,6 @@ class SolvationType(ValueEnum): LINEAR_CANDLE = "LinearPCM CANDLE" LINEAR_SCCS_ANION = "LinearPCM SCCS_anion" LINEAR_SCCS_CATION = "LinearPCM SCCS_anion" - LINEAR_SCCS_ANION = "LinearPCM SCCS_cation" LINEAR_SCCS_G03 = "LinearPCM SCCS_g03" LINEAR_SCCS_G03BETA = "LinearPCM SCCS_g03beta" LINEAR_SCCS_G03P = "LinearPCM SCCS_g03p" diff --git a/tests/jdftx/schemas/__init__.py b/tests/jdftx/schemas/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py new file mode 100644 index 0000000000..f2f5d00e93 --- /dev/null +++ b/tests/jdftx/schemas/test_taskdoc.py @@ -0,0 +1,9 @@ +# test that TaskDoc is loaded with the right attributes + +from atomate2.jdftx.schemas.task import TaskDoc + +def test_taskdoc(jdftx_test_dir): + """ + Test the JDFTx TaskDoc to verify that attributes are created properly. + """ + inputs = TaskDoc.from_directory() \ No newline at end of file From dc4608baec2f89aa4effdca66f78e7207dfb50f3 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 21 Nov 2024 14:18:50 -0800 Subject: [PATCH 178/203] new emptry files for schemas tests --- tests/jdftx/conftest.py | 2 +- tests/jdftx/schemas/__init__.py | 0 tests/jdftx/schemas/test_taskdoc.py | 0 3 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 tests/jdftx/schemas/__init__.py create mode 100644 tests/jdftx/schemas/test_taskdoc.py diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index f596c2628b..61af75558e 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -10,7 +10,7 @@ import pytest from jobflow import CURRENT_JOB from monty.os.path import zpath as monty_zpath -from pymatgen.io.jdftx.jdftxinfile import JDFTXInfile +from pymatgen.io.jdftx.inputs import JDFTXInfile import atomate2.jdftx.jobs.base import atomate2.jdftx.run diff --git a/tests/jdftx/schemas/__init__.py b/tests/jdftx/schemas/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py new file mode 100644 index 0000000000..e69de29bb2 From ade28dea21dff333f88293bc771c5f4baa6ca759 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 22 Nov 2024 09:46:23 -0800 Subject: [PATCH 179/203] Added TaskDoc Schema test --- tests/jdftx/conftest.py | 8 ++++++++ tests/jdftx/schemas/test_taskdoc.py | 18 +++++++++++++++--- .../jdftx/ionicmin_test/inputs/init.in | 5 +++-- .../jdftx/latticemin_test/inputs/init.in | 5 +++-- tests/test_data/jdftx/sp_test/inputs/init.in | 5 +++-- 5 files changed, 32 insertions(+), 9 deletions(-) diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index 61af75558e..a59263028e 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -44,6 +44,14 @@ def mock_cwd(monkeypatch, request): ).resolve() monkeypatch.setattr(os, "getcwd", lambda: str(mock_path)) +@pytest.fixture(params=["sp_test", "ionicmin_test", "latticemin_test"]) +def task_name(request): + task_table = { + "sp_test": "Single Point", + "ionicmin_test": "Ionic Optimization", + "latticemin_test": "Lattice Optimization" + } + return task_table[request.param] @pytest.fixture def mock_filenames(monkeypatch): diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py index f2f5d00e93..6c6f0f7441 100644 --- a/tests/jdftx/schemas/test_taskdoc.py +++ b/tests/jdftx/schemas/test_taskdoc.py @@ -1,9 +1,21 @@ # test that TaskDoc is loaded with the right attributes - +import pytest from atomate2.jdftx.schemas.task import TaskDoc +from atomate2.jdftx.sets.base import FILE_NAMES +from pymatgen.io.jdftx.outputs import JDFTXOutfile +import os -def test_taskdoc(jdftx_test_dir): +@pytest.mark.parametrize("task_name", ["sp_test"], indirect=True) +@pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) +def test_taskdoc(mock_cwd, task_name, mock_filenames): """ Test the JDFTx TaskDoc to verify that attributes are created properly. """ - inputs = TaskDoc.from_directory() \ No newline at end of file + cwd = os.getcwd() + taskdoc = TaskDoc.from_directory(dir_name=cwd, filenames=FILE_NAMES) + jdftxoutfile = JDFTXOutfile.from_file(os.path.join(cwd,FILE_NAMES["out"])) + # check that the taskdoc attributes correspond to the expected values. + # currently checking task_type, dir_name, and energy + assert taskdoc.task_type == task_name + assert str(taskdoc.dir_name) == str(cwd) + assert taskdoc.calc_outputs.energy == jdftxoutfile.e \ No newline at end of file diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in index 8a1cbcd752..e448fde240 100644 --- a/tests/test_data/jdftx/ionicmin_test/inputs/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -7,7 +7,7 @@ ion Si 0.250000000000 0.250000000000 0.250000000000 1 ion Si 0.000000000000 0.000000000000 0.000000000000 1 core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp - +kpoint-folding 7 7 7 symmetries none elec-ex-corr gga @@ -17,6 +17,7 @@ elec-smearing Fermi 0.001 spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes +coulomb-interaction Periodic ionic-minimize \ nIterations 100 @@ -34,4 +35,4 @@ pcm-variant CANDLE dump-name jdftx.$VAR band-projection-params yes no -dump End Dtot State +dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in index ad614e85a2..cf146c7eeb 100644 --- a/tests/test_data/jdftx/latticemin_test/inputs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -7,7 +7,7 @@ ion Si 0.250000000000 0.250000000000 0.250000000000 1 ion Si 0.000000000000 0.000000000000 0.000000000000 1 core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp - +kpoint-folding 7 7 7 symmetries none elec-ex-corr gga @@ -17,6 +17,7 @@ elec-smearing Fermi 0.001 spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes +coulomb-interaction Periodic lattice-minimize \ nIterations 100 @@ -32,4 +33,4 @@ pcm-variant CANDLE dump-name jdftx.$VAR band-projection-params yes no -dump End Dtot State +dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in index 9c694314e4..e09c86f575 100644 --- a/tests/test_data/jdftx/sp_test/inputs/init.in +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -7,7 +7,7 @@ ion Si 0.250000000000 0.250000000000 0.250000000000 1 ion Si 0.000000000000 0.000000000000 0.000000000000 1 core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp - +kpoint-folding 7 7 7 symmetries none elec-ex-corr gga @@ -17,6 +17,7 @@ elec-smearing Fermi 0.001 spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes +coulomb-interaction Periodic lattice-minimize \ nIterations 0 @@ -32,4 +33,4 @@ pcm-variant CANDLE dump-name jdftx.$VAR band-projection-params yes no -dump End Dtot State +dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot From a2fc932de948fda7c4752b733aa2942bc776f3b1 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 22 Nov 2024 09:47:29 -0800 Subject: [PATCH 180/203] Schema fixes. Compliant with initial TaskDoc test --- src/atomate2/jdftx/schemas/calculation.py | 118 ++++++++++++---------- src/atomate2/jdftx/schemas/enums.py | 22 +++- src/atomate2/jdftx/schemas/task.py | 14 +-- 3 files changed, 87 insertions(+), 67 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 112e70ef19..22e75ff1ba 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -29,26 +29,26 @@ class Convergence(BaseModel): True, description="Whether the JDFTx calculation converged" ) - geom_converged: bool = Field( + geom_converged: Optional[bool] = Field( True, description="Whether the ionic/lattice optimization converged" ) - elec_converged: bool = Field( + elec_converged: Optional[bool] = Field( True, description="Whether the last electronic optimization converged" ) - geom_converged_reason: str = Field( + geom_converged_reason: Optional[str] = Field( None, description="Reason ionic/lattice convergence was reached" ) - elec_converged_reason: str = Field( + elec_converged_reason: Optional[str] = Field( None, description="Reason electronic convergence was reached" ) @classmethod def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile): - converged = jdftxoutput.is_converged() + converged = jdftxoutput.is_converged jstrucs = jdftxoutput.jstrucs geom_converged = jstrucs.geom_converged geom_converged_reason = jstrucs.geom_converged_reason @@ -64,15 +64,21 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile): class RunStatistics(BaseModel): """JDFTx run statistics.""" - total_time: float = Field( - 0, description="Total wall time for this calculation" + total_time: Optional[float] = Field( + 0, + description="Total wall time for this calculation" ) @classmethod def from_jdftxoutput(cls, jdftxoutput:JDFTXOutfile): + """Initialize RunStatistics from JDFTXOutfile""" + if hasattr(jdftxoutput, "t_s"): + t_s = jdftxoutput.t_s + else: + t_s = None return cls( - total_time=jdftxoutput.t_s + total_time=t_s ) class CalculationInput(BaseModel): @@ -81,7 +87,7 @@ class CalculationInput(BaseModel): structure: Structure = Field( None, description="input structure to JDFTx calculation" ) - parameters: dict = Field( + jdftxinfile: dict = Field( None, description="input tags in JDFTx in file" ) @@ -103,24 +109,20 @@ def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": """ return cls( structure=jdftxinput.structure, - parameters=jdftxinput.as_dict(), + jdftxinfile=jdftxinput.as_dict(), ) class CalculationOutput(BaseModel): """Document defining JDFTx calculation outputs.""" - # TODO Break out jdftxoutput into more dataclass fields instead of lumping - # everything into parameters. - # Waiting on parsers to be finished. - structure: Optional[Structure] = Field( None, description="optimized geometry of the structure after calculation", ) parameters: Optional[dict] = Field( None, - description="calculation output parameters", + description="JDFTXOutfile dictionary from last JDFTx run", ) forces: Optional[list] = Field( None, @@ -138,7 +140,7 @@ class CalculationOutput(BaseModel): None, description="Fermi level of last electronic step" ) - lowdin_charges: list = Field( + lowdin_charges: Optional[list] = Field( None, description="Lowdin charges from last electronic optimizaiton" ) @@ -146,22 +148,22 @@ class CalculationOutput(BaseModel): None, description="Total system charge from last electronic step in number of electrons" ) - stress: list[list] = Field( + stress: Optional[list[list]] = Field( None, description="Stress from last lattice optimization step" ) - cbm: int = Field( + cbm: Optional[int] = Field( None, description="Conduction band minimum / LUMO from last electronic optimization" ) - vbm: int = Field( + vbm: Optional[int] = Field( None, description="Valence band maximum /HOMO from last electonic optimization" ) trajectory: Trajectory = Field( None, description="Ionic trajectory from last JDFTx run" - ) + ), @classmethod def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOutput": """ @@ -178,14 +180,23 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu The output document. """ optimized_structure: JOutStructure = jdftxoutput.structure - forces = optimized_structure.forces.tolist() + if hasattr(optimized_structure, "forces"): + forces = optimized_structure.forces.tolist() + else: + forces = None + if hasattr(optimized_structure, "stress"): + if optimized_structure.stress == None: + stress = None + else: + stress = optimized_structure.stress.tolist() + else: + stress = None energy = jdftxoutput.e energy_type = jdftxoutput.eopt_type mu = jdftxoutput.mu lowdin_charges = optimized_structure.charges # total charge in number of electrons (negative of oxidation state) total_charge = jdftxoutput.total_electrons_uncharged - jdftxoutput.total_electrons - stress = optimized_structure.stress.tolist() cbm = jdftxoutput.lumo vbm = jdftxoutput.homo if kwargs.get("store_trajectory", True) == True: @@ -194,19 +205,6 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu trajectory = None - - fluid_outputs = jdftxoutput.jsettings_fluid - electronic_outputs = jdftxoutput.jsettings_electronic - lattice_outputs = jdftxoutput.jsettings_lattice - ionic_outputs = jdftxoutput.jsettings_ionic - - parameters = { - "fluid_outputs": fluid_outputs, - "electronic_outputs": electronic_outputs, - "lattice_outputs": lattice_outputs, - "ionic_outputs": ionic_outputs, - } - return cls( structure=optimized_structure, forces=forces, @@ -219,7 +217,7 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu cbm=cbm, vbm=vbm, trajectory=trajectory, - parameters=parameters + parameters=jdftxoutput.to_dict(), ) class Calculation(BaseModel): @@ -298,12 +296,13 @@ def from_files( input_doc = CalculationInput.from_jdftxinput(jdftxinput, **jdftxinput_kwargs) output_doc = CalculationOutput.from_jdftxoutput(jdftxoutput, **jdftxoutput_kwargs) + logging.log(logging.DEBUG, f"{output_doc}") converged = Convergence.from_jdftxoutput(jdftxoutput) run_stats = RunStatistics.from_jdftxoutput(jdftxoutput) - calc_type = calc_type(input_doc) - task_type = task_type(input_doc) - solvation_type = solvation_type(input_doc) + calc_type = _calc_type(output_doc) + task_type = _task_type(output_doc) + solvation_type = _solvation_type(input_doc) return cls( dir_name=str(dir_name), @@ -317,27 +316,38 @@ def from_files( ) -def task_type( - parameters: CalculationInput, +def _task_type( + outputdoc: CalculationOutput, ) -> TaskType: """Return TaskType for JDFTx calculation.""" - if parameters.job_type == "sp": + jdftxoutput: dict = outputdoc.parameters + if jdftxoutput.get("geom_opt") == False: return TaskType("Single Point") - if parameters.job_type == "opt": - return TaskType("Geometry Optimization") - if parameters.job_type == "freq": - return TaskType("Frequency") - if parameters.job_type == "md": - return TaskType("Molecular Dynamics") + else: + if jdftxoutput.get("geom_opt_type") == "lattice": + return TaskType("Lattice Optimization") + elif jdftxoutput.get("geom_opt_type") == "ionic": + return TaskType("Ionic Optimization") + #TODO implement MD and frequency task types. Waiting on output parsers return TaskType("Unknown") -def calc_type( - parameters: CalculationInput, +def _calc_type( + outputdoc: CalculationOutput , ) -> CalcType: - pass + jdftxoutput = outputdoc.parameters + xc = jdftxoutput.get("xc_func", None) + return CalcType(xc) -def solvation_type( - parameters: CalculationInput +def _solvation_type( + inputdoc: CalculationInput ) -> SolvationType: - pass \ No newline at end of file + jdftxinput: JDFTXInfile = inputdoc.jdftxinfile + fluid = jdftxinput.get("fluid", None) + if fluid == None: + return SolvationType("None") + else: + fluid_solvent = jdftxinput.get("pcm-variant") + fluid_type = fluid.get("type") + solvation_type = f"{fluid_type} {fluid_solvent}" + return SolvationType(solvation_type) diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py index 94d01bd47b..fae7baebcd 100644 --- a/src/atomate2/jdftx/schemas/enums.py +++ b/src/atomate2/jdftx/schemas/enums.py @@ -13,9 +13,25 @@ class JDFTxStatus(ValueEnum): class CalcType(ValueEnum): """JDFTx calculation type.""" - PBE = "PBE" - HSE = "HSE" - + GGA = "gga" + GGA_PBE = "gga-PBE" + GGA_PBESOL = "gga-PBEsol", + GGA_PW91 = "gga-PW91", + HARTREE_FOCK = "Hartree-Fock", + HYB_HSE06 = "hyb-HSE06", + HYB_HSE12 = "hyb-HSE12", + HYB_HSE12S = "hyb-HSE12s", + HYB_PBE0 = "hyb-PBE0", + LDA = "lda", + LDA_PW = "lda-PW", + LDA_PW_PREC = "lda-PW-prec", + LDA_PZ = "lda-PZ", + LDA_TETER = "lda-Teter", + LDA_VWN = "lda-VWN", + MGGA_REVTPSS = "mgga-revTPSS", + MGGA_TPSS = "mgga-TPSS", + ORB_GLLBSC = "orb-GLLBsc", + POT_LB94 = "pot-LB94" class TaskType(ValueEnum): """JDFTx task type.""" diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index ba778a0450..df8de57771 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -77,14 +77,9 @@ class TaskDoc(StructureMetadata): state: Optional[JDFTxStatus] = Field( None, description="State of this JDFTx calculation" ) - - # implemented in VASP and Qchem. Do we need this? - # it keeps a list of all calculations in a given task. - # calcs_reversed: Optional[list[Calculation]] = Field( - # None, - # title="Calcs reversed data", - # description="Detailed data for each JDFTx calculation contributing to the task document.", - # ) + task_type: Optional[TaskType] = Field( + None, description="The type of task this calculation is" + ) @classmethod def from_directory( @@ -128,8 +123,7 @@ def from_directory( dir_name=dir_name, calc_outputs=calc_doc.output, calc_inputs=calc_doc.input, - # task_type= - # state=_get_state() + task_type=calc_doc.task_type, ) doc = doc.model_copy(update=additional_fields) From 867e14975300e220c4311b787c57520def2a9327 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 22 Nov 2024 11:54:18 -0800 Subject: [PATCH 181/203] pseudopotentials and run command cleanup --- src/atomate2/jdftx/run.py | 5 ++--- src/atomate2/jdftx/sets/base.py | 5 +++-- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 092dd55228..570a4ea781 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -7,7 +7,7 @@ from custodian.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum - +from atomate2 import SETTINGS from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc @@ -19,8 +19,7 @@ class JobType(ValueEnum): def get_jdftx_cmd(): - current_dir = os.getcwd() - return f"docker run -t --rm -v {current_dir}:/root/research jdftx jdftx" + return SETTINGS.JDFTX_CMD def run_jdftx( diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index bdf0dd5f84..15bec6bf3b 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -281,15 +281,16 @@ def set_nbands( def set_pseudos( self, ) -> None: - """Set ion-species tag corresponding to pseudopotentials + """Set ion-species tag corresponding to pseudopotentials. """ if SETTINGS.JDFTX_PSEUDOS_DIR != None: - psuedos_str = str( + pseudos_str = str( Path(SETTINGS.JDFTX_PSEUDOS_DIR) / Path(self.pseudopotentials) ) else: pseudos_str = self.pseudopotentials + add_tags = [] for suffix in _PSEUDO_CONFIG[self.pseudopotentials]["suffixes"]: add_tags.append(pseudos_str+"/$ID"+suffix) From ac54256122b4c380d24ce9095223c7dec1081ec7 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 22 Nov 2024 13:54:43 -0800 Subject: [PATCH 182/203] cleaning up file name defaults --- src/atomate2/jdftx/run.py | 7 ++++++- src/atomate2/jdftx/schemas/calculation.py | 4 ++-- src/atomate2/settings.py | 5 ++++- 3 files changed, 12 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 570a4ea781..9845758f1e 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -9,6 +9,7 @@ from jobflow.utils import ValueEnum from atomate2 import SETTINGS from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc +from atomate2.jdftx.sets.base import FILE_NAMES class JobType(ValueEnum): @@ -32,7 +33,11 @@ def run_jdftx( jdftx_cmd = get_jdftx_cmd() if job_type == JobType.NORMAL: - job = JDFTxJob(jdftx_cmd, **jdftx_job_kwargs) + job = JDFTxJob( + jdftx_cmd, + input_file=FILE_NAMES["in"], + output_file=FILE_NAMES["out"], + **jdftx_job_kwargs) job.run() diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 22e75ff1ba..9ffbdb0c6e 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -152,11 +152,11 @@ class CalculationOutput(BaseModel): None, description="Stress from last lattice optimization step" ) - cbm: Optional[int] = Field( + cbm: Optional[float] = Field( None, description="Conduction band minimum / LUMO from last electronic optimization" ) - vbm: Optional[int] = Field( + vbm: Optional[float] = Field( None, description="Valence band maximum /HOMO from last electonic optimization" ) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 423c182afe..7ad6fadec3 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -243,7 +243,10 @@ class Atomate2Settings(BaseSettings): "parsing QChem directories useful for storing duplicate of FW.json", ) - JDFTX_CMD: str = Field("jdftx", description="Command to run jdftx.") + JDFTX_CMD: str = Field( + "jdftx", + description="Command to run jdftx." + ) JDFTX_PSEUDOS_DIR: Optional[str] = Field( None, From 926d3b26ba94d4eaab0bf4af4478061143cdc647 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 2 Dec 2024 15:31:06 -0800 Subject: [PATCH 183/203] elec-nbands fix to be current with parsers --- src/atomate2/jdftx/sets/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 15bec6bf3b..c8121f7b7b 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -275,7 +275,7 @@ def set_nbands( nelec += _PSEUDO_CONFIG[self.pseudopotentials][str(atom)] nbands_add = int(nelec / 2) + 10 nbands_mult = int((nelec/2)) * _BEAST_CONFIG["bands_multiplier"] - self.settings["nbands"] = max(nbands_add, nbands_mult) + self.settings["elec-nbands"] = max(nbands_add, nbands_mult) return def set_pseudos( From cf035605aa0ba0fd5ed132a86fe2f430a5ce7dd2 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Mon, 2 Dec 2024 15:41:44 -0800 Subject: [PATCH 184/203] another elec-n-bands fix --- src/atomate2/jdftx/sets/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index c8121f7b7b..e0e0fbcdd3 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -275,7 +275,7 @@ def set_nbands( nelec += _PSEUDO_CONFIG[self.pseudopotentials][str(atom)] nbands_add = int(nelec / 2) + 10 nbands_mult = int((nelec/2)) * _BEAST_CONFIG["bands_multiplier"] - self.settings["elec-nbands"] = max(nbands_add, nbands_mult) + self.settings["elec-n-bands"] = max(nbands_add, nbands_mult) return def set_pseudos( From 71d9d6d3ec66ca2aef29ff9f5551ca97159c9e40 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 3 Dec 2024 05:44:12 -0800 Subject: [PATCH 185/203] Convergence schema change for parser compliance --- src/atomate2/jdftx/schemas/calculation.py | 19 ++++++++++++------- 1 file changed, 12 insertions(+), 7 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 9ffbdb0c6e..041f586f73 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -48,7 +48,7 @@ class Convergence(BaseModel): @classmethod def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile): - converged = jdftxoutput.is_converged + converged = jdftxoutput.converged jstrucs = jdftxoutput.jstrucs geom_converged = jstrucs.geom_converged geom_converged_reason = jstrucs.geom_converged_reason @@ -179,13 +179,13 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu CalculationOutput The output document. """ - optimized_structure: JOutStructure = jdftxoutput.structure + optimized_structure = jdftxoutput.structure if hasattr(optimized_structure, "forces"): forces = optimized_structure.forces.tolist() else: forces = None if hasattr(optimized_structure, "stress"): - if optimized_structure.stress == None: + if optimized_structure.stress is None: stress = None else: stress = optimized_structure.stress.tolist() @@ -200,11 +200,16 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu cbm = jdftxoutput.lumo vbm = jdftxoutput.homo if kwargs.get("store_trajectory", True) == True: - trajectory = jdftxoutput.trajectory + trajectory: Trajectory = jdftxoutput.trajectory + trajectory = trajectory.as_dict() else: trajectory = None - - + print("OPTIMIZED STRUCTURE: \n") + print(optimized_structure) + print("\n") + print("OPTIMIZED STRUCTURE TYPE") + print(type(optimized_structure)) + print("\n") return cls( structure=optimized_structure, forces=forces, @@ -344,7 +349,7 @@ def _solvation_type( ) -> SolvationType: jdftxinput: JDFTXInfile = inputdoc.jdftxinfile fluid = jdftxinput.get("fluid", None) - if fluid == None: + if fluid is None: return SolvationType("None") else: fluid_solvent = jdftxinput.get("pcm-variant") From 9db7599101fcef3be53717ded2be47de383ad242 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Tue, 3 Dec 2024 17:28:38 -0800 Subject: [PATCH 186/203] user_settings update in get_input_set --- src/atomate2/jdftx/sets/base.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index e0e0fbcdd3..c23a60cbe2 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -161,13 +161,13 @@ def get_input_set( JdftxInputSet A JDFTx input set. """ + self.settings.update(self.user_settings) self.set_kgrid(structure=structure) self.set_coulomb_interaction(structure=structure) self.set_nbands(structure=structure) self.set_mu() self.set_pseudos() self.set_magnetic_moments(structure=structure) - print(self.settings) self._apply_settings(self.settings) jdftx_structure = JDFTXStructure(structure) @@ -176,6 +176,8 @@ def get_input_set( jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) + + print(self.settings) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) def set_kgrid( From 5a3e014521a20ed5c78649e28375ed2fe7660bdd Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 4 Dec 2024 13:30:31 -0800 Subject: [PATCH 187/203] cartesian coordinate default for coulomb-truncation setting --- src/atomate2/jdftx/sets/base.py | 42 ++++++++++++++++++++++++++------- src/atomate2/jdftx/sets/core.py | 12 +++++----- 2 files changed, 40 insertions(+), 14 deletions(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index c23a60cbe2..ba9ef56029 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -137,6 +137,9 @@ def __post_init__(self) -> None: ) self.settings = self.default_settings.copy() self.settings.update(self.user_settings) + # set default coords-type to Cartesian + if "coords-type" not in self.settings.keys(): + self.settings["coords-type"] = "Cartesian" self._apply_settings(self.settings) def _apply_settings( @@ -172,6 +175,7 @@ def get_input_set( jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings + jdftxinputs["coords-type"] = "Cartesian" # always force Cartesian jdftxinput = JDFTXInfile.from_dict(jdftxinputs) jdftxinputs = self.settings @@ -257,11 +261,15 @@ def set_coulomb_interaction( "truncationType": "Isolated", } com = center_of_mass(structure=structure) - com = com.T @ structure.lattice.matrix * ang_to_bohr + if self.settings["coords-type"] == "Cartesian": + com = com.T @ structure.lattice.matrix * ang_to_bohr + com = com.T + elif self.settings["coords-type"] == "Lattice": + pass self.settings["coulomb-truncation-embed"] = { "c0": com[0][0], - "c1": com[0][1], - "c2": com[0][2], + "c1": com[1][0], + "c2": com[2][0], } return @@ -374,9 +382,6 @@ def set_magnetic_moments(self, structure:Structure self.settings["initial-magnetic-moments"] = tag_str return - - - def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure ) -> JDFTXInfile: @@ -401,9 +406,30 @@ def condense_jdftxinputs( A JDFTXInfile that includes the calculation parameters and input structure. """ - return jdftxinput + JDFTXInfile.from_str(jdftxstructure.get_str()) + # force Cartesian coordinates + coords_type = jdftxinput.get("coords-type") + if coords_type == "Cartesian": + cartesian = True + else: + cartesian = False + return (jdftxinput + + JDFTXInfile.from_str(jdftxstructure.get_str(in_cart_coords=cartesian)) + ) + +def center_of_mass(structure:Structure) -> np.ndarray: + """ + Calculate center of mass -def center_of_mass(structure:Structure) -> np.ndarray: + Parameters + ---------- + structure: Structure + A pymatgen structure + + Returns + ------- + np.ndarray + A numpy array containing the center of mass in fractional coordinates. + """ weights = [site.species.weight for site in structure] com = np.average(structure.frac_coords, weights=weights, axis=0) return com[..., np.newaxis] \ No newline at end of file diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index ee2a18485d..9bfdb03b2c 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -52,12 +52,12 @@ class LatticeMinSetGenerator(JdftxInputGenerator): default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, - "elec-initial-magnetization": {"M": 5, "constrain": False}, - "fluid": {"type": "LinearPCM"}, - "pcm-variant": "CANDLE", - "fluid-solvent": {"name": "H2O"}, - "fluid-cation": {"name": "Na+", "concentration": 0.5}, - "fluid-anion": {"name": "F-", "concentration": 0.5}, + # "elec-initial-magnetization": {"M": 5, "constrain": False}, + # "fluid": {"type": "LinearPCM"}, + # "pcm-variant": "CANDLE", + # "fluid-solvent": {"name": "H2O"}, + # "fluid-cation": {"name": "Na+", "concentration": 0.5}, + # "fluid-anion": {"name": "F-", "concentration": 0.5}, "lattice-minimize": {"nIterations": 100}, "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1}, } From 5f0419b5b13235da1d9146dc777d7ac9470a72b3 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 4 Dec 2024 13:33:07 -0800 Subject: [PATCH 188/203] coulomb-truncation-embed calculation fixes --- src/atomate2/jdftx/sets/base.py | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index ba9ef56029..65f5524bb2 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -262,14 +262,13 @@ def set_coulomb_interaction( } com = center_of_mass(structure=structure) if self.settings["coords-type"] == "Cartesian": - com = com.T @ structure.lattice.matrix * ang_to_bohr - com = com.T + com = com @ structure.lattice.matrix * ang_to_bohr elif self.settings["coords-type"] == "Lattice": - pass + com = com * ang_to_bohr self.settings["coulomb-truncation-embed"] = { - "c0": com[0][0], - "c1": com[1][0], - "c2": com[2][0], + "c0": com[0], + "c1": com[1], + "c2": com[2], } return @@ -432,4 +431,4 @@ def center_of_mass(structure:Structure) -> np.ndarray: """ weights = [site.species.weight for site in structure] com = np.average(structure.frac_coords, weights=weights, axis=0) - return com[..., np.newaxis] \ No newline at end of file + return com \ No newline at end of file From dda6434decd47b914f1d74aa48f2286ab7dd14eb Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 4 Dec 2024 13:33:43 -0800 Subject: [PATCH 189/203] added test to check coulomb-truncation-embed --- tests/jdftx/sets/test_core.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py index 0678d41113..a4e1bb6e8a 100644 --- a/tests/jdftx/sets/test_core.py +++ b/tests/jdftx/sets/test_core.py @@ -6,6 +6,7 @@ LatticeMinSetGenerator, SinglePointSetGenerator, ) +import numpy as np @pytest.fixture @@ -43,3 +44,17 @@ def test_latticemin_generator(si_structure, basis_and_potential): input_set = gen.get_input_set(si_structure) jdftx_input = input_set.jdftxinput assert jdftx_input["lattice-minimize"]["nIterations"] == 100 + +def test_coulomb_truncation(si_structure): + cart_gen = JdftxInputGenerator(calc_type="surface", user_settings={"coords-type": "Cartesian"}) + frac_gen = JdftxInputGenerator(calc_type="surface", user_settings={"coords-type": "Lattice"}) + cart_input_set = cart_gen.get_input_set(si_structure) + frac_input_set = frac_gen.get_input_set(si_structure) + cart_jdftx_input = cart_input_set.jdftxinput + frac_jdftx_input = frac_input_set.jdftxinput + + cart_center_of_mass = np.array([val for val in cart_jdftx_input["coulomb-truncation-embed"].values()]) + frac_center_of_mass = np.array([val for val in frac_jdftx_input["coulomb-truncation-embed"].values()]) + assert any([val > 1 for val in cart_center_of_mass]) == True + assert all([val < 1 for val in frac_center_of_mass]) == True + assert np.allclose(cart_center_of_mass, frac_center_of_mass @ si_structure.lattice.matrix) == True \ No newline at end of file From 4124d4bef7fe804acc59f21cac1e6ad914f946d0 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 4 Dec 2024 14:52:38 -0800 Subject: [PATCH 190/203] pre-commit compliance and old file cleanup --- in.kpts | 149 ++++---- src/atomate2/jdftx/Flow_test.ipynb | 91 ----- src/atomate2/jdftx/drones.py | 0 src/atomate2/jdftx/files.py | 2 +- src/atomate2/jdftx/io/sets.py | 0 src/atomate2/jdftx/io/utils.py | 0 src/atomate2/jdftx/jobs/adsorption.py | 54 +-- src/atomate2/jdftx/jobs/base.py | 10 +- src/atomate2/jdftx/jobs/core.py | 6 +- .../jdftx/jobs/sample-move-later/Dockerfile | 21 -- .../jobs/sample-move-later/input-tutorial.in | 27 -- .../jdftx/jobs/sample-move-later/jdftx.out | 322 ------------------ .../jdftx/jobs/sample-move-later/std_err.txt | 0 .../jdftx/jobs/sample-move-later/test_run.py | 21 -- .../jobs/sample-move-later/water.Ecomponents | 9 - .../jdftx/jobs/sample-move-later/water.n | Bin 884736 -> 0 bytes src/atomate2/jdftx/jobs/test_run.py | 9 - src/atomate2/jdftx/run.py | 26 +- src/atomate2/jdftx/schemas/__init__.py | 1 + src/atomate2/jdftx/schemas/calculation.py | 182 ++++------ src/atomate2/jdftx/schemas/enums.py | 41 ++- src/atomate2/jdftx/schemas/task.py | 28 +- src/atomate2/jdftx/sets/BeastConfig.yaml | 2 +- src/atomate2/jdftx/sets/PseudosConfig.yaml | 2 +- src/atomate2/jdftx/sets/base.py | 201 +++++------ src/atomate2/settings.py | 8 +- tests/jdftx/conftest.py | 8 +- tests/jdftx/jobs/test_core.py | 6 +- tests/jdftx/schemas/test_taskdoc.py | 11 +- tests/jdftx/sets/test_core.py | 27 +- .../jdftx/ionicmin_test/inputs/init.in | 2 +- .../jdftx/latticemin_test/inputs/init.in | 2 +- tests/test_data/jdftx/sp_test/inputs/init.in | 2 +- 33 files changed, 341 insertions(+), 929 deletions(-) delete mode 100644 src/atomate2/jdftx/Flow_test.ipynb delete mode 100644 src/atomate2/jdftx/drones.py delete mode 100644 src/atomate2/jdftx/io/sets.py delete mode 100644 src/atomate2/jdftx/io/utils.py delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/Dockerfile delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/jdftx.out delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/std_err.txt delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/test_run.py delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents delete mode 100644 src/atomate2/jdftx/jobs/sample-move-later/water.n delete mode 100644 src/atomate2/jdftx/jobs/test_run.py diff --git a/in.kpts b/in.kpts index 583ea455f2..acee6ed44f 100644 --- a/in.kpts +++ b/in.kpts @@ -1,92 +1,91 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian +latt-move-scale 0.0 0.0 0.0 +coords-type Cartesian lattice \ 14.514261000000 \ -4.847013000000 0.000000000000 0.000000000000 \ 13.681017000000 0.000000000000 -0.311720000000 \ - -0.311720000000 55.73418200000 -ion V 0.678403000000 0.960072000000 21.892449000000 0 -ion V 2.371992000000 3.354685000000 25.582791000000 1 -ion V 0.843582000000 1.194610000000 29.651005000000 1 -ion V 2.536830000000 3.590669000000 33.353918000000 1 -ion V -0.937268000000 5.520411000000 21.788542000000 0 -ion V 0.756794000000 7.916046000000 25.478773000000 1 -ion V -0.771563000000 5.755358000000 29.545533000000 1 -ion V 0.921018000000 8.154277000000 33.251833000000 1 -ion V -2.552939000000 10.080751000000 21.684635000000 0 -ion V -0.860346000000 12.477024000000 25.375366000000 1 -ion V -2.387365000000 10.316536000000 29.442070000000 1 -ion V -0.693724000000 12.711665000000 33.146884000000 1 -ion V 5.516490000000 0.960072000000 21.788542000000 0 -ion V 7.207463000000 3.356037000000 25.478607000000 1 -ion V 5.682688000000 1.195510000000 29.545511000000 1 -ion V 7.378808000000 3.591369000000 33.251459000000 1 -ion V 3.900819000000 5.520411000000 21.684635000000 0 -ion V 5.592992000000 7.915295000000 25.374477000000 1 -ion V 4.067238000000 5.755727000000 29.440557000000 1 -ion V 5.761975000000 8.154086000000 33.146983000000 1 -ion V 2.285148000000 10.080751000000 21.580729000000 0 -ion V 3.977586000000 12.475895000000 25.271228000000 1 -ion V 2.452022000000 10.317513000000 29.338325000000 1 -ion V 4.145988000000 12.713041000000 33.043373000000 1 -ion V 10.354577000000 0.960072000000 21.684635000000 0 -ion V 12.047744000000 3.355226000000 25.376707000000 1 -ion V 10.522137000000 1.196040000000 29.442931000000 1 -ion V 12.213490000000 3.591121000000 33.146512000000 1 -ion V 8.738906000000 5.520411000000 21.580729000000 0 -ion V 10.430916000000 7.917004000000 25.272242000000 1 -ion V 8.907020000000 5.756950000000 29.337712000000 1 -ion V 10.598715000000 8.153155000000 33.043089000000 1 -ion V 7.123235000000 10.080751000000 21.476822000000 0 -ion V 8.817218000000 12.476861000000 25.169528000000 1 -ion V 7.291334000000 10.317893000000 29.233430000000 1 -ion V 8.983171000000 12.713048000000 32.937581000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp + -0.311720000000 55.73418200000 +ion V 0.678403000000 0.960072000000 21.892449000000 0 +ion V 2.371992000000 3.354685000000 25.582791000000 1 +ion V 0.843582000000 1.194610000000 29.651005000000 1 +ion V 2.536830000000 3.590669000000 33.353918000000 1 +ion V -0.937268000000 5.520411000000 21.788542000000 0 +ion V 0.756794000000 7.916046000000 25.478773000000 1 +ion V -0.771563000000 5.755358000000 29.545533000000 1 +ion V 0.921018000000 8.154277000000 33.251833000000 1 +ion V -2.552939000000 10.080751000000 21.684635000000 0 +ion V -0.860346000000 12.477024000000 25.375366000000 1 +ion V -2.387365000000 10.316536000000 29.442070000000 1 +ion V -0.693724000000 12.711665000000 33.146884000000 1 +ion V 5.516490000000 0.960072000000 21.788542000000 0 +ion V 7.207463000000 3.356037000000 25.478607000000 1 +ion V 5.682688000000 1.195510000000 29.545511000000 1 +ion V 7.378808000000 3.591369000000 33.251459000000 1 +ion V 3.900819000000 5.520411000000 21.684635000000 0 +ion V 5.592992000000 7.915295000000 25.374477000000 1 +ion V 4.067238000000 5.755727000000 29.440557000000 1 +ion V 5.761975000000 8.154086000000 33.146983000000 1 +ion V 2.285148000000 10.080751000000 21.580729000000 0 +ion V 3.977586000000 12.475895000000 25.271228000000 1 +ion V 2.452022000000 10.317513000000 29.338325000000 1 +ion V 4.145988000000 12.713041000000 33.043373000000 1 +ion V 10.354577000000 0.960072000000 21.684635000000 0 +ion V 12.047744000000 3.355226000000 25.376707000000 1 +ion V 10.522137000000 1.196040000000 29.442931000000 1 +ion V 12.213490000000 3.591121000000 33.146512000000 1 +ion V 8.738906000000 5.520411000000 21.580729000000 0 +ion V 10.430916000000 7.917004000000 25.272242000000 1 +ion V 8.907020000000 5.756950000000 29.337712000000 1 +ion V 10.598715000000 8.153155000000 33.043089000000 1 +ion V 7.123235000000 10.080751000000 21.476822000000 0 +ion V 8.817218000000 12.476861000000 25.169528000000 1 +ion V 7.291334000000 10.317893000000 29.233430000000 1 +ion V 8.983171000000 12.713048000000 32.937581000000 1 +core-overlap-check none +ion-species GBRV_v1.5/$ID_pbe_v1.uspp -symmetries none +symmetries none -kpoint-folding 1 1 0 +kpoint-folding 1 1 0 -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 280 -spintype z-spin -elec-initial-magnetization 0.0 no -converge-empty-states yes +elec-ex-corr gga +van-der-waals D3 +elec-cutoff 20.0 100.0 +elec-smearing Fermi 0.001 +elec-n-bands 280 +spintype z-spin +elec-initial-magnetization 0.0 no +converge-empty-states yes -coulomb-truncation-embed 4.83064 6.83629 27.4122 +coulomb-truncation-embed 4.83064 6.83629 27.4122 -initial-state $VAR +initial-state $VAR ionic-minimize \ energyDiffThreshold 3.6749322474956637e-06 \ - nIterations 0 + nIterations 0 lattice-minimize \ - nIterations 0 + nIterations 0 electronic-minimize \ energyDiffThreshold 1e-07 \ - nIterations 100 + nIterations 100 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name $VAR -dump End BoundCharge Dtot -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents +fluid LinearPCM +fluid-solvent H2O +fluid-anion F- 0.5 +fluid-cation Na+ 0.5 +pcm-variant CANDLE +dump-name $VAR +dump End BoundCharge Dtot +dump End State +dump End Forces +dump End Ecomponents +dump End VfluidTot +dump End ElecDensity +dump End KEdensity +dump End EigStats +dump End BandEigs +dump End DOS +dump End Forces +dump End Ecomponents diff --git a/src/atomate2/jdftx/Flow_test.ipynb b/src/atomate2/jdftx/Flow_test.ipynb deleted file mode 100644 index 8d8b19204f..0000000000 --- a/src/atomate2/jdftx/Flow_test.ipynb +++ /dev/null @@ -1,91 +0,0 @@ -{ - "cells": [ - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from __future__ import annotations\n", - "\n", - "from dataclasses import dataclass, field\n", - "\n", - "from jobflow import Maker\n", - "\n", - "from atomate2.jdftx.jobs.core import BEASTRelaxMaker" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "@dataclass\n", - "class StartMaker(Maker):\n", - " relax_maker1: Maker = field(default_factory=BEASTRelaxMaker)\n", - "\n", - " def make(self, structure):\n", - " return self.relax_maker1.make(structure)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "relax1 = StartMaker()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "from pymatgen.core import Structure\n", - "\n", - "lattice = [\n", - " [3.8401979337, 0.00, 0.00],\n", - " [0.00, 3.8401979337, 0.00],\n", - " [0.00, 0.00, 3.8401979337],\n", - "]\n", - "species = [\"Sr\", \"Ti\", \"O\", \"O\", \"O\"]\n", - "coords = [\n", - " [0.00, 0.00, 0.00],\n", - " [0.50, 0.50, 0.50],\n", - " [0.50, 0.50, 0.00],\n", - " [0.50, 0.00, 0.50],\n", - " [0.00, 0.50, 0.50],\n", - "]\n", - "structure = Structure(lattice, species, coords)" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "relax = relax1.make(structure)" - ] - } - ], - "metadata": { - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 3 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython3", - "version": "3.10.11" - } - }, - "nbformat": 4, - "nbformat_minor": 2 -} diff --git a/src/atomate2/jdftx/drones.py b/src/atomate2/jdftx/drones.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/atomate2/jdftx/files.py b/src/atomate2/jdftx/files.py index b34b8b2af2..7edd36d767 100644 --- a/src/atomate2/jdftx/files.py +++ b/src/atomate2/jdftx/files.py @@ -1,4 +1,4 @@ -"""File operations and default JDFTx file names""" +"""File operations and default JDFTx file names.""" import logging diff --git a/src/atomate2/jdftx/io/sets.py b/src/atomate2/jdftx/io/sets.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/atomate2/jdftx/io/utils.py b/src/atomate2/jdftx/io/utils.py deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/atomate2/jdftx/jobs/adsorption.py b/src/atomate2/jdftx/jobs/adsorption.py index 7d501a260c..bf754a627a 100644 --- a/src/atomate2/jdftx/jobs/adsorption.py +++ b/src/atomate2/jdftx/jobs/adsorption.py @@ -6,71 +6,37 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING -from jobflow import job - from atomate2.jdftx.jobs.base import BaseJdftxMaker -from atomate2.jdftx.sets.core import ( - IonicMinSetGenerator, -) +from atomate2.jdftx.sets.core import IonicMinSetGenerator if TYPE_CHECKING: from atomate2.jdftx.sets.core import JdftxInputGenerator - from pymatgen.core import Structure logger = logging.getLogger(__name__) + @dataclass class SurfaceMinMaker(BaseJdftxMaker): """Maker to create surface relaxation job.""" + name: str = "surface_ionic_min" input_set_generator: JdftxInputGenerator = field( - default_factory= lambda: IonicMinSetGenerator( - coulomb_truncation = True, - auto_kpoint_density = 1000, + default_factory=lambda: IonicMinSetGenerator( + coulomb_truncation=True, + auto_kpoint_density=1000, calc_type="surface", ) ) + +@dataclass class MolMinMaker(BaseJdftxMaker): """Maker to create molecule relaxation job.""" + name: str = "surface_ionic_min" input_set_generator: JdftxInputGenerator = field( default_factory=IonicMinSetGenerator( - coulomb_truncation = True, + coulomb_truncation=True, calc_type="molecule", ) ) - - - -@job -def generate_slab( - bulk_structure: Structure, - min_slab_size: float, - surface_idx: tuple, - min_vacuum_size: float, - min_lw: float, -) -> Structure: - """Generate the adsorption slabs without adsorbates. - Copied from - - Parameters - ---------- - bulk_structure: Structure - The bulk/unit cell structure. - min_slab_size: float - The minimum size of the slab. In Angstroms or number of hkl planes. - See pymatgen.core.surface.SlabGenerator for more details. - surface_idx: tuple - The Miller index [h, k, l] of the surface. - min_vacuum_size: float - The minimum size of the vacuum region. In Angstroms or number of hkl planes. - See pymatgen.core.surface.SlabGenerator for more details. - min_lw: float - The minimum length and width of the slab. - - Returns - ------- - Structure - The slab structure without adsorbates. - """ \ No newline at end of file diff --git a/src/atomate2/jdftx/jobs/base.py b/src/atomate2/jdftx/jobs/base.py index 1dc88c7aeb..3e9b807cbc 100644 --- a/src/atomate2/jdftx/jobs/base.py +++ b/src/atomate2/jdftx/jobs/base.py @@ -5,16 +5,16 @@ import logging import os from dataclasses import dataclass, field -from pathlib import Path -from typing import TYPE_CHECKING, Callable +from typing import TYPE_CHECKING from jobflow import Maker, Response, job -logger = logging.getLogger(__name__) - from atomate2.jdftx.sets.base import JdftxInputGenerator if TYPE_CHECKING: + from collections.abc import Callable + from pathlib import Path + from pymatgen.core import Structure from pymatgen.core.trajectory import Trajectory from pymatgen.electronic_structure.bandstructure import ( @@ -26,6 +26,8 @@ from atomate2.jdftx.run import run_jdftx, should_stop_children from atomate2.jdftx.schemas.task import TaskDoc +logger = logging.getLogger(__name__) + _DATA_OBJECTS = [ # TODO update relevant list for JDFTx BandStructure, BandStructureSymmLine, diff --git a/src/atomate2/jdftx/jobs/core.py b/src/atomate2/jdftx/jobs/core.py index 27f77061cc..93f0222ab2 100644 --- a/src/atomate2/jdftx/jobs/core.py +++ b/src/atomate2/jdftx/jobs/core.py @@ -22,7 +22,7 @@ @dataclass class SinglePointMaker(BaseJdftxMaker): - """Maker to create JDFTx ionic optimization job""" + """Maker to create JDFTx ionic optimization job.""" name: str = "single_point" input_set_generator: JdftxInputGenerator = field( @@ -32,7 +32,7 @@ class SinglePointMaker(BaseJdftxMaker): @dataclass class IonicMinMaker(BaseJdftxMaker): - """Maker to create JDFTx ionic optimization job""" + """Maker to create JDFTx ionic optimization job.""" name: str = "ionic_min" input_set_generator: JdftxInputGenerator = field( @@ -42,7 +42,7 @@ class IonicMinMaker(BaseJdftxMaker): @dataclass class LatticeMinMaker(BaseJdftxMaker): - """Maker to create JDFTx lattice optimization job""" + """Maker to create JDFTx lattice optimization job.""" name: str = "lattice_min" input_set_generator: JdftxInputGenerator = field( diff --git a/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile b/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile deleted file mode 100644 index ab8c2fd5c4..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/Dockerfile +++ /dev/null @@ -1,21 +0,0 @@ -# install Docker -# run "docker build . -t jdftx" from directory containing Dockefile - -FROM ubuntu:24.04 - -RUN apt-get -y update && apt-get -y --no-install-recommends install g++ cmake libgsl0-dev libopenmpi-dev openmpi-bin libfftw3-dev libatlas-base-dev liblapack-dev wget unzip ca-certificates make && \ - cd /root && \ - wget https://github.com/shankar1729/jdftx/archive/refs/heads/master.zip && unzip master.zip && rm master.zip && \ - cd jdftx-master && mkdir build && cd build && \ - cmake ../jdftx && make all && make install && \ -# make test && \ - cd /root && rm -rf /root/jdftx-master && \ - echo 'export PATH="$PATH:/usr/local/share/jdftx/scripts"' >> /root/.bashrc && mkdir /root/research - -WORKDIR /root/research - -#Use it like this: -#docker run -it --rm -v $PWD:/root/research jdftx - -#Or even better, put the following line at the end of your .bashrc and/or .zshrc so that you can just run 'jdftx' : -#function jdftx () { docker run -it --rm -v $PWD:/root/research jdftx ; } diff --git a/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in b/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in deleted file mode 100644 index e1bbec9982..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/input-tutorial.in +++ /dev/null @@ -1,27 +0,0 @@ -# The input file is a list of commands, one per line -# The commands may appear in any order; group them to your liking -# Everything on a line after a # is treated as a comment and ignored -# Whitespace separates words; extra whitespace is ignored -# --------------- Water molecule example ---------------- - -# Set up the unit cell - each column is a bravais lattice vector in bohrs -# Hence this is a cubic box of side 10 bohr (Note that \ continues lines) -lattice \ - 10 0 0 \ - 0 10 0 \ - 0 0 10 - -elec-cutoff 20 100 #Plane-wave kinetic energy cutoff for wavefunctions and charge density in Hartrees - -# Specify the pseudopotentials (this defines species O and H): -ion-species GBRV/h_pbe.uspp -ion-species GBRV/o_pbe.uspp - -# Specify coordinate system and atom positions: -coords-type cartesian #the other option is lattice (suitable for solids) -ion O 0.00 0.00 0.00 0 # The last 0 holds this atom fixed -ion H 0.00 1.13 +1.45 1 # while the 1 allows this one to move -ion H 0.00 1.13 -1.45 1 # during ionic minimization - -dump-name water.$VAR #Filename pattern for outputs -dump End Ecomponents ElecDensity #Output energy components and electron density at the end diff --git a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out b/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out deleted file mode 100644 index 85c47d96cc..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/jdftx.out +++ /dev/null @@ -1,322 +0,0 @@ - -*************** JDFTx 1.7.0 *************** - -Start date and time: Wed Sep 11 15:33:52 2024 -Executable jdftx with command-line: -i input-tutorial.in -o jdftx.out -Running on hosts (process indices): 6dd72344048b (0) -Divided in process groups (process indices): 0 (0) -Resource initialization completed at t[s]: 0.00 -Run totals: 1 processes, 10 threads, 0 GPUs - - -Input parsed successfully to the following command list (including defaults): - -basis kpoint-dependent -coords-type Cartesian -core-overlap-check vector -coulomb-interaction Periodic -davidson-band-ratio 1.1 -dump End ElecDensity Ecomponents -dump-name water.$VAR -elec-cutoff 20 100 -elec-eigen-algo Davidson -elec-ex-corr gga-PBE -electronic-minimize \ - dirUpdateScheme FletcherReeves \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-08 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -exchange-regularization WignerSeitzTruncated -fluid None -fluid-ex-corr lda-TF lda-PZ -fluid-gummel-loop 10 1.000000e-05 -fluid-minimize \ - dirUpdateScheme PolakRibiere \ - linminMethod DirUpdateRecommended \ - nIterations 100 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 0 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -fluid-solvent H2O 55.338 ScalarEOS \ - epsBulk 78.4 \ - pMol 0.92466 \ - epsInf 1.77 \ - Pvap 1.06736e-10 \ - sigmaBulk 4.62e-05 \ - Rvdw 2.61727 \ - Res 1.42 \ - tauNuc 343133 \ - poleEl 15 7 1 -forces-output-coords Positions -ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 -ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 -ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 -ion-species GBRV/h_pbe.uspp -ion-species GBRV/o_pbe.uspp -ion-width 0 -ionic-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0.0001 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -kpoint 0.000000000000 0.000000000000 0.000000000000 1.00000000000000 -kpoint-folding 1 1 1 -latt-move-scale 1 1 1 -latt-scale 1 1 1 -lattice \ - 10.000000000000000 0.000000000000000 0.000000000000000 \ - 0.000000000000000 10.000000000000000 0.000000000000000 \ - 0.000000000000000 0.000000000000000 10.000000000000000 -lattice-minimize \ - dirUpdateScheme L-BFGS \ - linminMethod DirUpdateRecommended \ - nIterations 0 \ - history 15 \ - knormThreshold 0 \ - maxThreshold no \ - energyDiffThreshold 1e-06 \ - nEnergyDiff 2 \ - alphaTstart 1 \ - alphaTmin 1e-10 \ - updateTestStepSize yes \ - alphaTreduceFactor 0.1 \ - alphaTincreaseFactor 3 \ - nAlphaAdjustMax 3 \ - wolfeEnergy 0.0001 \ - wolfeGradient 0.9 \ - fdTest no -lcao-params -1 1e-06 0.001 -pcm-variant GLSSA13 -perturb-minimize \ - nIterations 0 \ - algorithm MINRES \ - residualTol 0.0001 \ - residualDiffThreshold 0.0001 \ - CGBypass no \ - recomputeResidual no -spintype no-spin -subspace-rotation-factor 1 yes -symmetries automatic -symmetry-threshold 0.0001 - - - ----------- Setting up symmetries ---------- - -Found 48 point-group symmetries of the bravais lattice -Found 4 space-group symmetries with basis -Applied RMS atom displacement 0 bohrs to make symmetries exact. - ----------- Initializing the Grid ---------- -R = -[ 10 0 0 ] -[ 0 10 0 ] -[ 0 0 10 ] -unit cell volume = 1000 -G = -[ 0.628319 0 0 ] -[ 0 0.628319 0 ] -[ 0 0 0.628319 ] -Minimum fftbox size, Smin = [ 48 48 48 ] -Chosen fftbox size, S = [ 48 48 48 ] - ----------- Initializing tighter grid for wavefunction operations ---------- -R = -[ 10 0 0 ] -[ 0 10 0 ] -[ 0 0 10 ] -unit cell volume = 1000 -G = -[ 0.628319 0 0 ] -[ 0 0.628319 0 ] -[ 0 0 0.628319 ] -Minimum fftbox size, Smin = [ 44 44 44 ] -Chosen fftbox size, S = [ 48 48 48 ] -Disabling tighter grid as its sample count matches original. - ----------- Exchange Correlation functional ---------- -Initalized PBE GGA exchange. -Initalized PBE GGA correlation. - ----------- Setting up pseudopotentials ---------- -Width of ionic core gaussian charges (only for fluid interactions / plotting) set to 0 - -Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/h_pbe.uspp': - Title: H. Created by USPP 7.3.6 on 2-4-15 - Reference state energy: -0.458849. 1 valence electrons in orbitals: - |100> occupation: 1 eigenvalue: -0.238595 - lMax: 0 lLocal: 1 QijEcut: 6 - 2 projectors sampled on a log grid with 395 points: - l: 0 eig: -0.238595 rCut: 1.2 - l: 0 eig: 1.000000 rCut: 1.2 - Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.20 bohrs. - -Reading pseudopotential file '/usr/local/share/jdftx/pseudopotentials/GBRV/o_pbe.uspp': - Title: O. Created by USPP 7.3.6 on 3-2-2014 - Reference state energy: -15.894388. 6 valence electrons in orbitals: - |200> occupation: 2 eigenvalue: -0.878823 - |210> occupation: 4 eigenvalue: -0.332131 - lMax: 2 lLocal: 2 QijEcut: 6 - 5 projectors sampled on a log grid with 511 points: - l: 0 eig: -0.878823 rCut: 1.25 - l: 0 eig: 0.000000 rCut: 1.25 - l: 1 eig: -0.332132 rCut: 1.25 - l: 1 eig: 0.000000 rCut: 1.25 - l: 2 eig: 1.000000 rCut: 1.25 - Partial core density with radius 0.7 - Transforming core density to a uniform radial grid of dG=0.02 with 1311 points. - Transforming local potential to a uniform radial grid of dG=0.02 with 1311 points. - Transforming nonlocal projectors to a uniform radial grid of dG=0.02 with 432 points. - Transforming density augmentations to a uniform radial grid of dG=0.02 with 1311 points. - Transforming atomic orbitals to a uniform radial grid of dG=0.02 with 432 points. - Core radius for overlap checks: 1.25 bohrs. - -Initialized 2 species with 3 total atoms. - -Folded 1 k-points by 1x1x1 to 1 k-points. - ----------- Setting up k-points, bands, fillings ---------- -No reducable k-points. -Computing the number of bands and number of electrons -Calculating initial fillings. -nElectrons: 8.000000 nBands: 4 nStates: 1 - ------ Setting up reduced wavefunction bases (one per k-point) ----- -average nbasis = 4337.000 , ideal nbasis = 4272.076 - ----------- Setting up ewald sum ---------- -Optimum gaussian width for ewald sums = 3.321925 bohr. -Real space sum over 1331 unit cells with max indices [ 5 5 5 ] -Reciprocal space sum over 2197 terms with max indices [ 6 6 6 ] - ----------- Allocating electronic variables ---------- -Initializing wave functions: linear combination of atomic orbitals -H pseudo-atom occupations: s ( 1 ) -O pseudo-atom occupations: s ( 2 ) p ( 4 ) - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 0 Etot: -17.0453992811179234 |grad|_K: 7.349e-02 alpha: 1.000e+00 - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 1 Etot: -17.1171501354990561 |grad|_K: 7.728e-03 alpha: 4.574e-01 linmin: -5.081e-01 cgtest: 8.268e-01 t[s]: 0.73 -LCAOMinimize: Encountered beta<0, resetting CG. - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 2 Etot: -17.1179455877230602 |grad|_K: 1.844e-03 alpha: 5.466e-01 linmin: 4.056e-02 cgtest: -1.257e-01 t[s]: 0.93 - FillingsUpdate: mu: -0.000000000 nElectrons: 8.000000 -LCAOMinimize: Iter: 3 Etot: -17.1180074522768066 |grad|_K: 3.477e-04 alpha: 7.686e-01 linmin: -2.238e-03 cgtest: 3.810e-01 t[s]: 1.14 -LCAOMinimize: Encountered beta<0, resetting CG. -LCAOMinimize: None of the convergence criteria satisfied after 3 iterations. - - ----- Citations for features of the code used in this run ---- - - Software package: - R. Sundararaman, K. Letchworth-Weaver, K.A. Schwarz, D. Gunceler, Y. Ozhabes and T.A. Arias, 'JDFTx: software for joint density-functional theory', SoftwareX 6, 278 (2017) - - gga-PBE exchange-correlation functional: - J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) - - Pseudopotentials: - KF Garrity, JW Bennett, KM Rabe and D Vanderbilt, Comput. Mater. Sci. 81, 446 (2014) - - Total energy minimization: - T.A. Arias, M.C. Payne and J.D. Joannopoulos, Phys. Rev. Lett. 69, 1077 (1992) - -This list may not be complete. Please suggest additional citations or -report any other bugs at https://github.com/shankar1729/jdftx/issues - -Initialization completed successfully at t[s]: 1.15 - - --------- Electronic minimization ----------- -ElecMinimize: Iter: 0 Etot: -17.118007452276803 |grad|_K: 3.461e-03 alpha: 1.000e+00 -ElecMinimize: Iter: 1 Etot: -17.239976035978831 |grad|_K: 1.196e-03 alpha: 5.838e-01 linmin: -1.667e-02 t[s]: 1.53 -ElecMinimize: Iter: 2 Etot: -17.256916387715492 |grad|_K: 7.028e-04 alpha: 6.766e-01 linmin: -6.957e-03 t[s]: 1.74 -ElecMinimize: Iter: 3 Etot: -17.262777526088392 |grad|_K: 3.653e-04 alpha: 6.796e-01 linmin: 3.962e-03 t[s]: 1.96 -ElecMinimize: Iter: 4 Etot: -17.264591637004692 |grad|_K: 1.898e-04 alpha: 7.864e-01 linmin: -2.121e-03 t[s]: 2.17 -ElecMinimize: Iter: 5 Etot: -17.265209410817683 |grad|_K: 1.210e-04 alpha: 9.883e-01 linmin: 3.601e-03 t[s]: 2.38 -ElecMinimize: Iter: 6 Etot: -17.265434930235163 |grad|_K: 7.934e-05 alpha: 8.913e-01 linmin: -9.633e-04 t[s]: 2.60 -ElecMinimize: Iter: 7 Etot: -17.265519246112049 |grad|_K: 4.650e-05 alpha: 7.710e-01 linmin: 3.997e-04 t[s]: 2.81 -ElecMinimize: Iter: 8 Etot: -17.265545284843633 |grad|_K: 2.304e-05 alpha: 6.947e-01 linmin: -3.927e-04 t[s]: 3.02 -ElecMinimize: Iter: 9 Etot: -17.265551431180857 |grad|_K: 1.098e-05 alpha: 6.671e-01 linmin: 1.083e-04 t[s]: 3.24 -ElecMinimize: Iter: 10 Etot: -17.265553096521437 |grad|_K: 5.887e-06 alpha: 7.969e-01 linmin: -1.229e-04 t[s]: 3.45 -ElecMinimize: Iter: 11 Etot: -17.265553609424465 |grad|_K: 3.025e-06 alpha: 8.531e-01 linmin: 6.251e-05 t[s]: 3.67 -ElecMinimize: Iter: 12 Etot: -17.265553718441076 |grad|_K: 1.386e-06 alpha: 6.867e-01 linmin: -1.747e-05 t[s]: 3.89 -ElecMinimize: Iter: 13 Etot: -17.265553738648308 |grad|_K: 7.109e-07 alpha: 6.067e-01 linmin: 7.164e-05 t[s]: 4.11 -ElecMinimize: Iter: 14 Etot: -17.265553745515788 |grad|_K: 4.307e-07 alpha: 7.834e-01 linmin: 1.340e-04 t[s]: 4.32 -ElecMinimize: Iter: 15 Etot: -17.265553748795949 |grad|_K: 2.991e-07 alpha: 1.019e+00 linmin: -3.794e-04 t[s]: 4.53 -ElecMinimize: Converged (|Delta Etot|<1.000000e-08 for 2 iters). -Setting wave functions to eigenvectors of Hamiltonian - -# Ionic positions in cartesian coordinates: -ion H 0.000000000000000 1.130000000000000 1.450000000000000 1 -ion H 0.000000000000000 1.130000000000000 -1.450000000000000 1 -ion O 0.000000000000000 0.000000000000000 0.000000000000000 0 - -# Forces in Cartesian coordinates: -force H 0.000000000000000 0.004267030393686 0.003209492059085 1 -force H 0.000000000000000 0.004267030393686 -0.003209492059085 1 -force O 0.000000000000000 -0.008529397238360 0.000000000000000 0 - -# Energy components: - Eewald = -2.1027929252573574 - EH = 12.6242865741920696 - Eloc = -34.0924822166704402 - Enl = 2.2283604612009782 - Exc = -4.3528349652691771 - Exc_core = 0.0650494059523429 - KE = 8.3648599170556359 -------------------------------------- - Etot = -17.2655537487959485 - -IonicMinimize: Iter: 0 Etot: -17.265553748795949 |grad|_K: 3.083e-03 t[s]: 4.68 -IonicMinimize: None of the convergence criteria satisfied after 0 iterations. - -#--- Lowdin population analysis --- -# oxidation-state H +0.433 +0.433 -# oxidation-state O -0.751 - - -Dumping 'water.n' ... done -Dumping 'water.Ecomponents' ... done -End date and time: Wed Sep 11 15:33:56 2024 (Duration: 0-0:00:04.69) -Done! diff --git a/src/atomate2/jdftx/jobs/sample-move-later/std_err.txt b/src/atomate2/jdftx/jobs/sample-move-later/std_err.txt deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py b/src/atomate2/jdftx/jobs/sample-move-later/test_run.py deleted file mode 100644 index 18cff007aa..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/test_run.py +++ /dev/null @@ -1,21 +0,0 @@ -#!/usr/bin/env python - -# Optional for debugging, use via "pip install stackprinter" first: -import os - -import stackprinter - -stackprinter.set_excepthook(style="darkbg2") - -# if running from directory containing jobs.py for testing, can also use "from jobs import JDFTxJob" -from custodian.jdftx.jobs import JDFTxJob - -# assumes running this script from directory containing already-generated input files -# if input files are in a different directory, change "$PWD" below -pwd = os.getcwd() - -job = JDFTxJob( - jdftx_cmd=f"docker run -t --rm -v {pwd}:/root/research jdftx jdftx", - input_file="input-tutorial.in", -) -job.run() diff --git a/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents b/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents deleted file mode 100644 index 6f01d6bc32..0000000000 --- a/src/atomate2/jdftx/jobs/sample-move-later/water.Ecomponents +++ /dev/null @@ -1,9 +0,0 @@ - Eewald = -2.1027929252573574 - EH = 12.6242865741920696 - Eloc = -34.0924822166704402 - Enl = 2.2283604612009782 - Exc = -4.3528349652691771 - Exc_core = 0.0650494059523429 - KE = 8.3648599170556359 -------------------------------------- - Etot = -17.2655537487959485 diff --git 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z&ACvVcmViYGn*zVcR*RbBkLUlW6094x2@#VVZ8T#+WonODroab2}J&t0Unms%S}HD zL)I0)-k*d6qBJhDX^u1Q`LXQ@-6_;X;#D!OOvU_zSy-RVi~VCJIPWl>UrP6lwcviv q_o(NeD(Xw8dYSsUsUN04reCK2{gg)_<-_E4oAP7wOrm_5y#EJEm1K|r diff --git a/src/atomate2/jdftx/jobs/test_run.py b/src/atomate2/jdftx/jobs/test_run.py deleted file mode 100644 index a7185ce7f7..0000000000 --- a/src/atomate2/jdftx/jobs/test_run.py +++ /dev/null @@ -1,9 +0,0 @@ -from atomate2.jdftx.run import run_jdftx - -# curr_dir = (Path(__file__).resolve().parent / f"../../../../tests/test_data/structures/Si.cif").resolve() -# si_structure = Structure.from_file(curr_dir) -# maker = LatticeMinMaker(input_set_generator=LatticeMinSetGenerator()) -# job = maker.make(si_structure) -# responses = run_locally(job, create_folders=True, ensure_success=True) - -run = run_jdftx() diff --git a/src/atomate2/jdftx/run.py b/src/atomate2/jdftx/run.py index 9845758f1e..0f7c2645b4 100644 --- a/src/atomate2/jdftx/run.py +++ b/src/atomate2/jdftx/run.py @@ -2,15 +2,18 @@ from __future__ import annotations -import os -from typing import Any +from typing import TYPE_CHECKING, Any from custodian.jdftx.jobs import JDFTxJob from jobflow.utils import ValueEnum + from atomate2 import SETTINGS -from atomate2.jdftx.schemas.task import JDFTxStatus, TaskDoc +from atomate2.jdftx.schemas.enums import JDFTxStatus from atomate2.jdftx.sets.base import FILE_NAMES +if TYPE_CHECKING: + from atomate2.jdftx.schemas.task import TaskDoc + class JobType(ValueEnum): """Type of JDFTx job.""" @@ -19,7 +22,8 @@ class JobType(ValueEnum): # Only running through Custodian now, can add DIRECT method later. -def get_jdftx_cmd(): +def get_jdftx_cmd() -> str: + """Get the JDFTx run command.""" return SETTINGS.JDFTX_CMD @@ -28,30 +32,28 @@ def run_jdftx( jdftx_cmd: str = None, jdftx_job_kwargs: dict[str, Any] = None, ) -> None: + """Run JDFTx.""" jdftx_job_kwargs = jdftx_job_kwargs or {} if jdftx_cmd is None: jdftx_cmd = get_jdftx_cmd() if job_type == JobType.NORMAL: job = JDFTxJob( - jdftx_cmd, + jdftx_cmd, input_file=FILE_NAMES["in"], output_file=FILE_NAMES["out"], - **jdftx_job_kwargs) + **jdftx_job_kwargs, + ) job.run() -# need to call job = run_jdftx() to run calc - - def should_stop_children( task_document: TaskDoc, ) -> bool: """ Parse JDFTx TaskDoc and decide whether to stop child processes. + If JDFTx failed, stop child processes. """ - if task_document.state == JDFTxStatus.SUCCESS: - return False - return True + return task_document.state == JDFTxStatus.SUCCESS diff --git a/src/atomate2/jdftx/schemas/__init__.py b/src/atomate2/jdftx/schemas/__init__.py index e69de29bb2..f14bc9a4a0 100644 --- a/src/atomate2/jdftx/schemas/__init__.py +++ b/src/atomate2/jdftx/schemas/__init__.py @@ -0,0 +1 @@ +"""Module for JDFTx database schemas.""" diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 041f586f73..6179d6f46b 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -8,46 +8,38 @@ from pydantic import BaseModel, Field from pymatgen.core.structure import Structure +from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx.inputs import JDFTXInfile from pymatgen.io.jdftx.outputs import JDFTXOutfile -from pymatgen.io.jdftx.joutstructure import JOutStructure -from pymatgen.core.trajectory import Trajectory -from atomate2.jdftx.schemas.enums import ( - TaskType, - CalcType, - JDFTxStatus, - SolvationType -) +from atomate2.jdftx.schemas.enums import CalcType, SolvationType, TaskType __author__ = "Cooper Tezak " logger = logging.getLogger(__name__) + class Convergence(BaseModel): - """Schema for calculation convergence""" + """Schema for calculation convergence.""" + converged: bool = Field( - True, - description="Whether the JDFTx calculation converged" + default=True, description="Whether the JDFTx calculation converged" ) geom_converged: Optional[bool] = Field( - True, - description="Whether the ionic/lattice optimization converged" + default=True, description="Whether the ionic/lattice optimization converged" ) elec_converged: Optional[bool] = Field( - True, - description="Whether the last electronic optimization converged" + default=True, description="Whether the last electronic optimization converged" ) geom_converged_reason: Optional[str] = Field( - None, - description="Reason ionic/lattice convergence was reached" + None, description="Reason ionic/lattice convergence was reached" ) elec_converged_reason: Optional[str] = Field( - None, - description="Reason electronic convergence was reached" + None, description="Reason electronic convergence was reached" ) @classmethod - def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile): + def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "Convergence": + """Initialize Convergence from JDFTxOutfile.""" converged = jdftxoutput.converged jstrucs = jdftxoutput.jstrucs geom_converged = jstrucs.geom_converged @@ -59,27 +51,24 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile): geom_converged=geom_converged, geom_converged_reason=geom_converged_reason, elec_converged=elec_converged, - elec_converged_reason=elec_converged_reason + elec_converged_reason=elec_converged_reason, ) + class RunStatistics(BaseModel): """JDFTx run statistics.""" + total_time: Optional[float] = Field( - 0, - description="Total wall time for this calculation" + 0, description="Total wall time for this calculation" ) @classmethod - def from_jdftxoutput(cls, jdftxoutput:JDFTXOutfile): - """Initialize RunStatistics from JDFTXOutfile""" - if hasattr(jdftxoutput, "t_s"): - t_s = jdftxoutput.t_s - else: - t_s = None + def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile) -> "RunStatistics": + """Initialize RunStatistics from JDFTXOutfile.""" + t_s = jdftxoutput.t_s if hasattr(jdftxoutput, "t_s") else None + + return cls(total_time=t_s) - return cls( - total_time=t_s - ) class CalculationInput(BaseModel): """Document defining JDFTx calculation inputs.""" @@ -87,10 +76,7 @@ class CalculationInput(BaseModel): structure: Structure = Field( None, description="input structure to JDFTx calculation" ) - jdftxinfile: dict = Field( - None, - description="input tags in JDFTx in file" - ) + jdftxinfile: dict = Field(None, description="input tags in JDFTx in file") @classmethod def from_jdftxinput(cls, jdftxinput: JDFTXInfile) -> "CalculationInput": @@ -124,48 +110,39 @@ class CalculationOutput(BaseModel): None, description="JDFTXOutfile dictionary from last JDFTx run", ) - forces: Optional[list] = Field( - None, - description="forces from last ionic step" - ) - energy: float = Field( - None, - description="Final energy" - ) + forces: Optional[list] = Field(None, description="forces from last ionic step") + energy: float = Field(None, description="Final energy") energy_type: str = Field( - "F", - description="Type of energy returned by JDFTx (e.g., F, G)" - ) - mu: float = Field( - None, - description="Fermi level of last electronic step" + "F", description="Type of energy returned by JDFTx (e.g., F, G)" ) + mu: float = Field(None, description="Fermi level of last electronic step") lowdin_charges: Optional[list] = Field( - None, - description="Lowdin charges from last electronic optimizaiton" + None, description="Lowdin charges from last electronic optimizaiton" ) total_charge: float = Field( None, - description="Total system charge from last electronic step in number of electrons" + description=( + "Total system charge from last electronic step in number" "of electrons" + ), ) stress: Optional[list[list]] = Field( - None, - description="Stress from last lattice optimization step" + None, description="Stress from last lattice optimization step" ) cbm: Optional[float] = Field( - None, - description="Conduction band minimum / LUMO from last electronic optimization" + None, + description="Conduction band minimum / LUMO from last electronic optimization", ) vbm: Optional[float] = Field( - None, - description="Valence band maximum /HOMO from last electonic optimization" + None, description="Valence band maximum /HOMO from last electonic optimization" ) - trajectory: Trajectory = Field( - None, - description="Ionic trajectory from last JDFTx run" - ), + trajectory: Trajectory = ( + Field(None, description="Ionic trajectory from last JDFTx run"), + ) + @classmethod - def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOutput": + def from_jdftxoutput( + cls, jdftxoutput: JDFTXOutfile, **kwargs + ) -> "CalculationOutput": """ Create a JDFTx output document from a JDFTXOutfile object. @@ -196,22 +173,18 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu mu = jdftxoutput.mu lowdin_charges = optimized_structure.charges # total charge in number of electrons (negative of oxidation state) - total_charge = jdftxoutput.total_electrons_uncharged - jdftxoutput.total_electrons + total_charge = ( + jdftxoutput.total_electrons_uncharged - jdftxoutput.total_electrons + ) cbm = jdftxoutput.lumo vbm = jdftxoutput.homo - if kwargs.get("store_trajectory", True) == True: + if kwargs.get("store_trajectory", True): trajectory: Trajectory = jdftxoutput.trajectory trajectory = trajectory.as_dict() else: trajectory = None - print("OPTIMIZED STRUCTURE: \n") - print(optimized_structure) - print("\n") - print("OPTIMIZED STRUCTURE TYPE") - print(type(optimized_structure)) - print("\n") return cls( - structure=optimized_structure, + structure=optimized_structure, forces=forces, energy=energy, energy_type=energy_type, @@ -225,36 +198,25 @@ def from_jdftxoutput(cls, jdftxoutput: JDFTXOutfile, **kwargs) -> "CalculationOu parameters=jdftxoutput.to_dict(), ) + class Calculation(BaseModel): """Full JDFTx calculation inputs and outputs.""" - dir_name: str = Field( - None, description="The directory for this JDFTx calculation" - ) + dir_name: str = Field(None, description="The directory for this JDFTx calculation") input: CalculationInput = Field( None, description="JDFTx input settings for the calculation" ) output: CalculationOutput = Field( None, description="The JDFTx calculation output document" ) - converged: Convergence = Field( - None, description="JDFTx job conversion information" - ) - run_stats: RunStatistics = Field( - 0, - description="Statistics for the JDFTx run" - ) - calc_type: CalcType = Field( - None, - description="Calculation type (e.g. PBE)" - ) + converged: Convergence = Field(None, description="JDFTx job conversion information") + run_stats: RunStatistics = Field(0, description="Statistics for the JDFTx run") + calc_type: CalcType = Field(None, description="Calculation type (e.g. PBE)") task_type: TaskType = Field( - None, - description="Task type (e.g. Lattice Optimization)" + None, description="Task type (e.g. Lattice Optimization)" ) solvation_type: SolvationType = Field( - None, - description="Type of solvation model used (e.g. LinearPCM CANDLE)" + None, description="Type of solvation model used (e.g. LinearPCM CANDLE)" ) @classmethod @@ -299,8 +261,10 @@ def from_files( jdftxoutput_kwargs = jdftxoutput_kwargs if jdftxoutput_kwargs else {} jdftxoutput = JDFTXOutfile.from_file(jdftxoutput_file) - input_doc = CalculationInput.from_jdftxinput(jdftxinput, **jdftxinput_kwargs) - output_doc = CalculationOutput.from_jdftxoutput(jdftxoutput, **jdftxoutput_kwargs) + input_doc = CalculationInput.from_jdftxinput(jdftxinput, **jdftxinput_kwargs) + output_doc = CalculationOutput.from_jdftxoutput( + jdftxoutput, **jdftxoutput_kwargs + ) logging.log(logging.DEBUG, f"{output_doc}") converged = Convergence.from_jdftxoutput(jdftxoutput) run_stats = RunStatistics.from_jdftxoutput(jdftxoutput) @@ -326,33 +290,31 @@ def _task_type( ) -> TaskType: """Return TaskType for JDFTx calculation.""" jdftxoutput: dict = outputdoc.parameters - if jdftxoutput.get("geom_opt") == False: + if not jdftxoutput.get("geom_opt"): return TaskType("Single Point") - else: - if jdftxoutput.get("geom_opt_type") == "lattice": - return TaskType("Lattice Optimization") - elif jdftxoutput.get("geom_opt_type") == "ionic": - return TaskType("Ionic Optimization") - #TODO implement MD and frequency task types. Waiting on output parsers + if jdftxoutput.get("geom_opt_type") == "lattice": + return TaskType("Lattice Optimization") + if jdftxoutput.get("geom_opt_type") == "ionic": + return TaskType("Ionic Optimization") + # TODO implement MD and frequency task types. Waiting on output parsers return TaskType("Unknown") + def _calc_type( - outputdoc: CalculationOutput , + outputdoc: CalculationOutput, ) -> CalcType: jdftxoutput = outputdoc.parameters xc = jdftxoutput.get("xc_func", None) return CalcType(xc) -def _solvation_type( - inputdoc: CalculationInput -) -> SolvationType: + +def _solvation_type(inputdoc: CalculationInput) -> SolvationType: jdftxinput: JDFTXInfile = inputdoc.jdftxinfile - fluid = jdftxinput.get("fluid", None) + fluid = jdftxinput.get("fluid", None) if fluid is None: return SolvationType("None") - else: - fluid_solvent = jdftxinput.get("pcm-variant") - fluid_type = fluid.get("type") - solvation_type = f"{fluid_type} {fluid_solvent}" - return SolvationType(solvation_type) + fluid_solvent = jdftxinput.get("pcm-variant") + fluid_type = fluid.get("type") + solvation_type = f"{fluid_type} {fluid_solvent}" + return SolvationType(solvation_type) diff --git a/src/atomate2/jdftx/schemas/enums.py b/src/atomate2/jdftx/schemas/enums.py index fae7baebcd..c27d76ebae 100644 --- a/src/atomate2/jdftx/schemas/enums.py +++ b/src/atomate2/jdftx/schemas/enums.py @@ -15,24 +15,25 @@ class CalcType(ValueEnum): GGA = "gga" GGA_PBE = "gga-PBE" - GGA_PBESOL = "gga-PBEsol", - GGA_PW91 = "gga-PW91", - HARTREE_FOCK = "Hartree-Fock", - HYB_HSE06 = "hyb-HSE06", - HYB_HSE12 = "hyb-HSE12", - HYB_HSE12S = "hyb-HSE12s", - HYB_PBE0 = "hyb-PBE0", - LDA = "lda", - LDA_PW = "lda-PW", - LDA_PW_PREC = "lda-PW-prec", - LDA_PZ = "lda-PZ", - LDA_TETER = "lda-Teter", - LDA_VWN = "lda-VWN", - MGGA_REVTPSS = "mgga-revTPSS", - MGGA_TPSS = "mgga-TPSS", - ORB_GLLBSC = "orb-GLLBsc", + GGA_PBESOL = ("gga-PBEsol",) + GGA_PW91 = ("gga-PW91",) + HARTREE_FOCK = ("Hartree-Fock",) + HYB_HSE06 = ("hyb-HSE06",) + HYB_HSE12 = ("hyb-HSE12",) + HYB_HSE12S = ("hyb-HSE12s",) + HYB_PBE0 = ("hyb-PBE0",) + LDA = ("lda",) + LDA_PW = ("lda-PW",) + LDA_PW_PREC = ("lda-PW-prec",) + LDA_PZ = ("lda-PZ",) + LDA_TETER = ("lda-Teter",) + LDA_VWN = ("lda-VWN",) + MGGA_REVTPSS = ("mgga-revTPSS",) + MGGA_TPSS = ("mgga-TPSS",) + ORB_GLLBSC = ("orb-GLLBsc",) POT_LB94 = "pot-LB94" + class TaskType(ValueEnum): """JDFTx task type.""" @@ -43,9 +44,10 @@ class TaskType(ValueEnum): SOFTSPHERE = "SoftSphere" DYNAMICS = "Molecular Dynamics" + class SolvationType(ValueEnum): - """JDFTx solvent type""" - + """JDFTx solvent type.""" + NONE = "None" SALSA = "SaLSA" CDFT = "Classical DFT" @@ -62,6 +64,3 @@ class SolvationType(ValueEnum): LINEAR_SGA13 = "LinearPCM SGA13" LINEAR_SOFTSPHERE = "LinearPCM SoftSphere" NONLINEAR_SGA13 = "NonlinearPCM SGA13" - - - diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index df8de57771..1aadfd5ce7 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -4,11 +4,10 @@ import logging from pathlib import Path -from typing import Any, Optional, TypeVar, Union +from typing import Any, Optional, Self, TypeVar, Union from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR from emmet.core.structure import StructureMetadata -from monty.serialization import loadfn from pydantic import BaseModel, Field from pymatgen.core import Structure @@ -16,13 +15,9 @@ Calculation, CalculationInput, CalculationOutput, - RunStatistics -) -from atomate2.jdftx.schemas.enums import ( - CalcType, - JDFTxStatus, - TaskType, + RunStatistics, ) +from atomate2.jdftx.schemas.enums import JDFTxStatus, TaskType from atomate2.jdftx.sets.base import FILE_NAMES from atomate2.utils.datetime import datetime_str @@ -34,6 +29,8 @@ class CustodianDoc(BaseModel): + """Custodian data for JDFTx calculations.""" + corrections: Optional[list[Any]] = Field( None, title="Custodian Corrections", @@ -63,9 +60,7 @@ class TaskDoc(StructureMetadata): calc_inputs: Optional[CalculationInput] = Field( {}, description="JDFTx calculation inputs" ) - structure: Structure = Field( - None, description="Final output structure" - ) + structure: Structure = Field(None, description="Final output structure") run_stats: Optional[dict[str, RunStatistics]] = Field( None, description="Summary of runtime statistics for each calculation in this task", @@ -87,7 +82,7 @@ def from_directory( dir_name: Union[Path, str], additional_fields: dict[str, Any] = None, **jdftx_calculation_kwargs, - ) -> _T: + ) -> Self: """ Create a task document from a directory containing JDFTx files. @@ -116,6 +111,7 @@ def from_directory( dir_name=dir_name, jdftxinput_file=FILE_NAMES["in"], jdftxoutput_file=FILE_NAMES["out"], + **jdftx_calculation_kwargs, ) doc = cls.from_structure( @@ -126,8 +122,7 @@ def from_directory( task_type=calc_doc.task_type, ) - doc = doc.model_copy(update=additional_fields) - return doc + return doc.model_copy(update=additional_fields) def get_uri(dir_name: Union[str, Path]) -> str: @@ -152,7 +147,6 @@ def get_uri(dir_name: Union[str, Path]) -> str: hostname = socket.gethostname() try: hostname = socket.gethostbyaddr(hostname)[0] - except (socket.gaierror, socket.herror): - pass + except (socket.gaierror, socket.herror) as e: + raise Warning(f"Could not resolve hostname for {fullpath}") from e return f"{hostname}:{fullpath}" - diff --git a/src/atomate2/jdftx/sets/BeastConfig.yaml b/src/atomate2/jdftx/sets/BeastConfig.yaml index f634f78e13..bf114d4200 100644 --- a/src/atomate2/jdftx/sets/BeastConfig.yaml +++ b/src/atomate2/jdftx/sets/BeastConfig.yaml @@ -2,4 +2,4 @@ kpoint-density: 1000 coulomb-truncation: True bands_multiplier: 1.2 ASHEP: # absolute SHE potential in V - CANDLE: -4.66 \ No newline at end of file + CANDLE: -4.66 diff --git a/src/atomate2/jdftx/sets/PseudosConfig.yaml b/src/atomate2/jdftx/sets/PseudosConfig.yaml index 5f3d9c0d0d..9c55dca934 100644 --- a/src/atomate2/jdftx/sets/PseudosConfig.yaml +++ b/src/atomate2/jdftx/sets/PseudosConfig.yaml @@ -197,4 +197,4 @@ SG15: Sc: 11 Cl: 7 In: 13 - H: 1 \ No newline at end of file + H: 1 diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 65f5524bb2..8217ca3b6d 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -3,26 +3,25 @@ from __future__ import annotations import os +from collections import defaultdict from dataclasses import dataclass, field from importlib.resources import files as get_mod_path from pathlib import Path -from typing import TYPE_CHECKING, Any, Union -import numpy as np -from scipy import constants as const -from collections import defaultdict +from typing import TYPE_CHECKING, Any +import numpy as np from monty.serialization import loadfn -from pymatgen.core import Structure -from pymatgen.core.units import eV_to_Ha, ang_to_bohr +from pymatgen.core.units import ang_to_bohr, eV_to_Ha from pymatgen.io.core import InputGenerator, InputSet from pymatgen.io.jdftx.inputs import JDFTXInfile, JDFTXStructure from pymatgen.io.vasp import Kpoints -from pymatgen.util.typing import Kpoint, Tuple3Floats -from atomate2 import SETTINGS +from atomate2 import SETTINGS if TYPE_CHECKING: - from pymatgen.util.typing import PathLike + from pymatgen.core import Structure + from pymatgen.util.typing import Kpoint, PathLike + _BASE_JDFTX_SET = loadfn(get_mod_path("atomate2.jdftx.sets") / "BaseJdftxSet.yaml") _BEAST_CONFIG = loadfn(get_mod_path("atomate2.jdftx.sets") / "BeastConfig.yaml") @@ -93,17 +92,17 @@ def from_directory( @dataclass class JdftxInputGenerator(InputGenerator): """A class to generate JDFTx input sets. - + Args: user_settings (dict): User JDFTx settings. This allows the user to override the default JDFTx settings loaded in the default_settings argument. - coulomb_truncation (bool) = False: - Whether to use coulomb truncation and calculate the coulomb + coulomb_truncation (bool) = False: + Whether to use coulomb truncation and calculate the coulomb truncation center. Only works for molecules and slabs. auto_kpoint_density (int) = 1000: - Reciprocal k-point density for automatic k-point calculation. If - k-points are specified in user_settings, they will not be + Reciprocal k-point density for automatic k-point calculation. If + k-points are specified in user_settings, they will not be overridden. potential (None, float) = None: Potential vs SHE for GC-DFT calculation. @@ -111,7 +110,7 @@ class JdftxInputGenerator(InputGenerator): Type of calculation used for setting input parameters. Options are: ["bulk", "surface", "molecule"]. pseudopotentials (str) = "GBRV" - config_dict (dict): The config dictionary used to set input paremeters + config_dict (dict): The config dictionary used to set input parameters used in the calculation of JDFTx tags. default_settings: Default JDFTx settings. """ @@ -121,7 +120,7 @@ class JdftxInputGenerator(InputGenerator): user_settings: dict = field(default_factory=dict) coulomb_truncation: bool = False auto_kpoint_density: int = 1000 - potential: Union[None, float] = None + potential: None | float = None calc_type: str = "bulk" pseudopotentials: str = "GBRV" config_dict: dict = field(default_factory=lambda: _BEAST_CONFIG) @@ -138,7 +137,7 @@ def __post_init__(self) -> None: self.settings = self.default_settings.copy() self.settings.update(self.user_settings) # set default coords-type to Cartesian - if "coords-type" not in self.settings.keys(): + if "coords-type" not in self.settings: self.settings["coords-type"] = "Cartesian" self._apply_settings(self.settings) @@ -175,58 +174,52 @@ def get_input_set( jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings - jdftxinputs["coords-type"] = "Cartesian" # always force Cartesian + jdftxinputs["coords-type"] = "Cartesian" # always force Cartesian jdftxinput = JDFTXInfile.from_dict(jdftxinputs) jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) - print(self.settings) return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) - def set_kgrid( - self, - structure:Structure - ) -> Kpoint: + def set_kgrid(self, structure: Structure) -> Kpoint: """Get k-point grid. - + Parameters ---------- structure A pymatgen structure. - + Returns ------- Kpoints A tuple of integers specifying the k-point grid. """ # never override k grid definition in user settings - if "kpoint-folding" in self.user_settings.keys(): - return + if "kpoint-folding" in self.user_settings: + return # calculate k-grid with k-point density - else: - kpoints = Kpoints.automatic_density( - structure=structure, - kppa=self.auto_kpoint_density - ) - kpoints = kpoints.kpts[0] - if self.calc_type == "surface": - kpoints = (kpoints[0], kpoints[1], 1) - elif self.calc_type == "molecule": - kpoints = (1,1,1) - kpoint_update = {"kpoint-folding": - { - "n0": kpoints[0], + kpoints = Kpoints.automatic_density( + structure=structure, kppa=self.auto_kpoint_density + ) + kpoints = kpoints.kpts[0] + if self.calc_type == "surface": + kpoints = (kpoints[0], kpoints[1], 1) + elif self.calc_type == "molecule": + kpoints = (1, 1, 1) + kpoint_update = { + "kpoint-folding": { + "n0": kpoints[0], "n1": kpoints[1], "n2": kpoints[2], - } } - self.settings.update(kpoint_update) - return + } + self.settings.update(kpoint_update) + return def set_coulomb_interaction( - self, - structure:Structure, + self, + structure: Structure, ) -> JDFTXInfile: """ Set coulomb-interaction and coulomb-truncation for JDFTXInfile. @@ -242,16 +235,16 @@ def set_coulomb_interaction( ------- jdftxinputs A pymatgen.io.jdftx.inputs.JDFTXInfile object - + """ - if "coulomb-interaction" in self.settings.keys(): + if "coulomb-interaction" in self.settings: return if self.calc_type == "bulk": self.settings["coulomb-interaction"] = { "truncationType": "Periodic", } return - elif self.calc_type == "surface": + if self.calc_type == "surface": self.settings["coulomb-interaction"] = { "truncationType": "Slab", "dir": "001", @@ -271,70 +264,56 @@ def set_coulomb_interaction( "c2": com[2], } return - - def set_nbands( - self, - structure:Structure - ) -> None: - """ - Set number of bands in DFT calculation. - """ + + def set_nbands(self, structure: Structure) -> None: + """Set number of bands in DFT calculation.""" nelec = 0 for atom in structure.species: nelec += _PSEUDO_CONFIG[self.pseudopotentials][str(atom)] nbands_add = int(nelec / 2) + 10 - nbands_mult = int((nelec/2)) * _BEAST_CONFIG["bands_multiplier"] + nbands_mult = int(nelec / 2) * _BEAST_CONFIG["bands_multiplier"] self.settings["elec-n-bands"] = max(nbands_add, nbands_mult) - return - + def set_pseudos( - self, + self, ) -> None: - """Set ion-species tag corresponding to pseudopotentials. - - """ - if SETTINGS.JDFTX_PSEUDOS_DIR != None: + """Set ion-species tag corresponding to pseudopotentials.""" + if SETTINGS.JDFTX_PSEUDOS_DIR is not None: pseudos_str = str( Path(SETTINGS.JDFTX_PSEUDOS_DIR) / Path(self.pseudopotentials) ) else: pseudos_str = self.pseudopotentials - - add_tags = [] - for suffix in _PSEUDO_CONFIG[self.pseudopotentials]["suffixes"]: - add_tags.append(pseudos_str+"/$ID"+suffix) + + add_tags = [ + pseudos_str + "/$ID" + suffix + for suffix in _PSEUDO_CONFIG[self.pseudopotentials]["suffixes"] + ] # do not override pseudopotentials in settings - if "ion-species" in self.settings.keys(): - return - else: - self.settings["ion-species"] = add_tags + if "ion-species" in self.settings: return - + self.settings["ion-species"] = add_tags + return + def set_mu(self) -> None: - """ - Set absolute electron chemical potential (fermi level) for GC-DFT. - """ + """Set absolute electron chemical potential (fermi level) for GC-DFT.""" # never override mu in settings - if "target-mu" in self.settings.keys(): + if "target-mu" in self.settings or self.potential is None: return - elif self.potential == None: - return - else: - solvent_model = self.settings["pcm-variant"] - ashep = _BEAST_CONFIG["ASHEP"][solvent_model] - # calculate absolute potential in Hartree - mu = -(ashep - self.potential) / eV_to_Ha - self.settings["target-mu"] = {"mu": mu} + solvent_model = self.settings["pcm-variant"] + ashep = _BEAST_CONFIG["ASHEP"][solvent_model] + # calculate absolute potential in Hartree + mu = -(ashep - self.potential) / eV_to_Ha + self.settings["target-mu"] = {"mu": mu} return - - def set_magnetic_moments(self, structure:Structure - ) -> None: + + def set_magnetic_moments(self, structure: Structure) -> None: """Set the magnetic moments for each atom in the structure. - If the user specified magnetic moments as JDFTx tags, they will + If the user specified magnetic moments as JDFTx tags, they will not be prioritized. The user can also set the magnetic moments in the site_params dictionary attribute of the structure. If neither above - options are set, the code will initialize all metal atoms with +5 + options are set, the code will initialize all metal atoms with +5 magnetic moments. Parameters @@ -346,27 +325,28 @@ def set_magnetic_moments(self, structure:Structure ------- None """ - # check if user set JFDTx magnetic tags and return if true - if any( - [i in ["initial-magnetic-moments", "elec-initial-magnetization"] - for i in self.settings.keys()] - ): + if ( + "initial-magnetic-moments" in self.settings + or "elec-initial-magnetization" in self.settings + ): return # if magmoms set on structure, build JDFTx tag - if "magmom" in structure.site_properties.keys(): + if "magmom" in structure.site_properties: if len(structure.species) != len(structure.site_properties["magmom"]): raise ValueError( f"length of magmom, {structure.site_properties['magmom']} " "does not match number of species in structure, " f"{len(structure.species)}." - ) + ) magmoms = defaultdict(list) - for magmom, species in zip(structure.site_properties["magmom"], structure.species): + for magmom, species in zip( + structure.site_properties["magmom"], structure.species, strict=False + ): magmoms[species].append(magmom) tag_str = "" for element, magmom_list in magmoms.items(): - tag_str += f"{element} " + " ".join(list(map(str,magmom_list))) + " " + tag_str += f"{element} " + " ".join(list(map(str, magmom_list))) + " " # set magmoms to +5 for all metals in structure. else: magmoms = defaultdict(list) @@ -377,10 +357,11 @@ def set_magnetic_moments(self, structure:Structure magmoms[str(species)].append(0) tag_str = "" for element, magmom_list in magmoms.items(): - tag_str += f"{element} " + " ".join(list(map(str,magmom_list))) + " " + tag_str += f"{element} " + " ".join(list(map(str, magmom_list))) + " " self.settings["initial-magnetic-moments"] = tag_str return + def condense_jdftxinputs( jdftxinput: JDFTXInfile, jdftxstructure: JDFTXStructure ) -> JDFTXInfile: @@ -407,28 +388,24 @@ def condense_jdftxinputs( """ # force Cartesian coordinates coords_type = jdftxinput.get("coords-type") - if coords_type == "Cartesian": - cartesian = True - else: - cartesian = False - return (jdftxinput + - JDFTXInfile.from_str(jdftxstructure.get_str(in_cart_coords=cartesian)) - ) + return jdftxinput + JDFTXInfile.from_str( + jdftxstructure.get_str(in_cart_coords=(coords_type == "Cartesian")) + ) -def center_of_mass(structure:Structure) -> np.ndarray: + +def center_of_mass(structure: Structure) -> np.ndarray: """ - Calculate center of mass + Calculate center of mass. Parameters ---------- structure: Structure A pymatgen structure - + Returns ------- np.ndarray A numpy array containing the center of mass in fractional coordinates. """ weights = [site.species.weight for site in structure] - com = np.average(structure.frac_coords, weights=weights, axis=0) - return com \ No newline at end of file + return np.average(structure.frac_coords, weights=weights, axis=0) diff --git a/src/atomate2/settings.py b/src/atomate2/settings.py index 7ad6fadec3..4d71248d88 100644 --- a/src/atomate2/settings.py +++ b/src/atomate2/settings.py @@ -243,14 +243,10 @@ class Atomate2Settings(BaseSettings): "parsing QChem directories useful for storing duplicate of FW.json", ) - JDFTX_CMD: str = Field( - "jdftx", - description="Command to run jdftx." - ) + JDFTX_CMD: str = Field("jdftx", description="Command to run jdftx.") JDFTX_PSEUDOS_DIR: Optional[str] = Field( - None, - description="location of JDFTX pseudopotentials." + None, description="location of JDFTX pseudopotentials." ) @model_validator(mode="before") diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index a59263028e..ce1a3d88aa 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -44,15 +44,17 @@ def mock_cwd(monkeypatch, request): ).resolve() monkeypatch.setattr(os, "getcwd", lambda: str(mock_path)) + @pytest.fixture(params=["sp_test", "ionicmin_test", "latticemin_test"]) def task_name(request): task_table = { "sp_test": "Single Point", "ionicmin_test": "Ionic Optimization", - "latticemin_test": "Lattice Optimization" + "latticemin_test": "Lattice Optimization", } return task_table[request.param] + @pytest.fixture def mock_filenames(monkeypatch): monkeypatch.setitem(FILE_NAMES, "in", "inputs/init.in") @@ -140,8 +142,8 @@ def compare_dict(user_val, ref_val, key, rel_tol=1e-9): for sub_key, user_sub_val in user_val.items(): ref_sub_val = ref_val[sub_key] - if isinstance(user_sub_val, (int, float)) and isinstance( - ref_sub_val, (int, float) + if isinstance(user_sub_val, (int | float)) and isinstance( + ref_sub_val, (int | float) ): # Compare numerical values with tolerance assert math.isclose(user_sub_val, ref_sub_val, rel_tol=rel_tol), ( diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index 9b2186273a..f34faf6d07 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -1,4 +1,3 @@ - import pytest from jobflow import run_locally @@ -13,7 +12,6 @@ @pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): - ref_paths = {"single_point": "sp_test"} fake_run_jdftx_kwargs = {} @@ -31,7 +29,6 @@ def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir) @pytest.mark.parametrize("mock_cwd", ["ionicmin_test"], indirect=True) def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): - ref_paths = {"ionic_min": "ionicmin_test"} fake_run_jdftx_kwargs = {} @@ -46,10 +43,11 @@ def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clea output1 = responses[job.uuid][1].output assert isinstance(output1, TaskDoc) + @pytest.mark.parametrize("mock_cwd", ["latticemin_test"], indirect=True) def test_latticemin_maker( mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir - ): +): ref_paths = {"lattice_min": "latticemin_test"} fake_run_jdftx_kwargs = {} diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py index 6c6f0f7441..a4509dba31 100644 --- a/tests/jdftx/schemas/test_taskdoc.py +++ b/tests/jdftx/schemas/test_taskdoc.py @@ -1,9 +1,12 @@ # test that TaskDoc is loaded with the right attributes +import os + import pytest +from pymatgen.io.jdftx.outputs import JDFTXOutfile + from atomate2.jdftx.schemas.task import TaskDoc from atomate2.jdftx.sets.base import FILE_NAMES -from pymatgen.io.jdftx.outputs import JDFTXOutfile -import os + @pytest.mark.parametrize("task_name", ["sp_test"], indirect=True) @pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) @@ -13,9 +16,9 @@ def test_taskdoc(mock_cwd, task_name, mock_filenames): """ cwd = os.getcwd() taskdoc = TaskDoc.from_directory(dir_name=cwd, filenames=FILE_NAMES) - jdftxoutfile = JDFTXOutfile.from_file(os.path.join(cwd,FILE_NAMES["out"])) + jdftxoutfile = JDFTXOutfile.from_file(os.path.join(cwd, FILE_NAMES["out"])) # check that the taskdoc attributes correspond to the expected values. # currently checking task_type, dir_name, and energy assert taskdoc.task_type == task_name assert str(taskdoc.dir_name) == str(cwd) - assert taskdoc.calc_outputs.energy == jdftxoutfile.e \ No newline at end of file + assert taskdoc.calc_outputs.energy == jdftxoutfile.e diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py index a4e1bb6e8a..02c0b9409c 100644 --- a/tests/jdftx/sets/test_core.py +++ b/tests/jdftx/sets/test_core.py @@ -1,3 +1,4 @@ +import numpy as np import pytest from atomate2.jdftx.sets.base import JdftxInputGenerator @@ -6,7 +7,6 @@ LatticeMinSetGenerator, SinglePointSetGenerator, ) -import numpy as np @pytest.fixture @@ -45,16 +45,27 @@ def test_latticemin_generator(si_structure, basis_and_potential): jdftx_input = input_set.jdftxinput assert jdftx_input["lattice-minimize"]["nIterations"] == 100 + def test_coulomb_truncation(si_structure): - cart_gen = JdftxInputGenerator(calc_type="surface", user_settings={"coords-type": "Cartesian"}) - frac_gen = JdftxInputGenerator(calc_type="surface", user_settings={"coords-type": "Lattice"}) + cart_gen = JdftxInputGenerator( + calc_type="surface", user_settings={"coords-type": "Cartesian"} + ) + frac_gen = JdftxInputGenerator( + calc_type="surface", user_settings={"coords-type": "Lattice"} + ) cart_input_set = cart_gen.get_input_set(si_structure) frac_input_set = frac_gen.get_input_set(si_structure) cart_jdftx_input = cart_input_set.jdftxinput frac_jdftx_input = frac_input_set.jdftxinput - cart_center_of_mass = np.array([val for val in cart_jdftx_input["coulomb-truncation-embed"].values()]) - frac_center_of_mass = np.array([val for val in frac_jdftx_input["coulomb-truncation-embed"].values()]) - assert any([val > 1 for val in cart_center_of_mass]) == True - assert all([val < 1 for val in frac_center_of_mass]) == True - assert np.allclose(cart_center_of_mass, frac_center_of_mass @ si_structure.lattice.matrix) == True \ No newline at end of file + cart_center_of_mass = np.array( + list(cart_jdftx_input["coulomb-truncation-embed"].values()) + ) + frac_center_of_mass = np.array( + list(frac_jdftx_input["coulomb-truncation-embed"].values()) + ) + assert any([cart_center_of_mass > 1]) + assert all([frac_center_of_mass < 1]) + assert np.allclose( + cart_center_of_mass, frac_center_of_mass @ si_structure.lattice.matrix + ) diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in index e448fde240..d63a4b4999 100644 --- a/tests/test_data/jdftx/ionicmin_test/inputs/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -17,7 +17,7 @@ elec-smearing Fermi 0.001 spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes -coulomb-interaction Periodic +coulomb-interaction Periodic ionic-minimize \ nIterations 100 diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in index cf146c7eeb..85e52ed427 100644 --- a/tests/test_data/jdftx/latticemin_test/inputs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -17,7 +17,7 @@ elec-smearing Fermi 0.001 spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes -coulomb-interaction Periodic +coulomb-interaction Periodic lattice-minimize \ nIterations 100 diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in index e09c86f575..e67a06b994 100644 --- a/tests/test_data/jdftx/sp_test/inputs/init.in +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -17,7 +17,7 @@ elec-smearing Fermi 0.001 spintype z-spin elec-initial-magnetization 5 no converge-empty-states yes -coulomb-interaction Periodic +coulomb-interaction Periodic lattice-minimize \ nIterations 0 From a58a278fe6dee76e6478794e863a60de71d1ab71 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 4 Dec 2024 14:53:31 -0800 Subject: [PATCH 191/203] removed errant in.kpts file --- in.kpts | 91 --------------------------------------------------------- 1 file changed, 91 deletions(-) delete mode 100644 in.kpts diff --git a/in.kpts b/in.kpts deleted file mode 100644 index acee6ed44f..0000000000 --- a/in.kpts +++ /dev/null @@ -1,91 +0,0 @@ -latt-move-scale 0.0 0.0 0.0 -coords-type Cartesian -lattice \ -14.514261000000 \ - -4.847013000000 0.000000000000 0.000000000000 \ - 13.681017000000 0.000000000000 -0.311720000000 \ - -0.311720000000 55.73418200000 -ion V 0.678403000000 0.960072000000 21.892449000000 0 -ion V 2.371992000000 3.354685000000 25.582791000000 1 -ion V 0.843582000000 1.194610000000 29.651005000000 1 -ion V 2.536830000000 3.590669000000 33.353918000000 1 -ion V -0.937268000000 5.520411000000 21.788542000000 0 -ion V 0.756794000000 7.916046000000 25.478773000000 1 -ion V -0.771563000000 5.755358000000 29.545533000000 1 -ion V 0.921018000000 8.154277000000 33.251833000000 1 -ion V -2.552939000000 10.080751000000 21.684635000000 0 -ion V -0.860346000000 12.477024000000 25.375366000000 1 -ion V -2.387365000000 10.316536000000 29.442070000000 1 -ion V -0.693724000000 12.711665000000 33.146884000000 1 -ion V 5.516490000000 0.960072000000 21.788542000000 0 -ion V 7.207463000000 3.356037000000 25.478607000000 1 -ion V 5.682688000000 1.195510000000 29.545511000000 1 -ion V 7.378808000000 3.591369000000 33.251459000000 1 -ion V 3.900819000000 5.520411000000 21.684635000000 0 -ion V 5.592992000000 7.915295000000 25.374477000000 1 -ion V 4.067238000000 5.755727000000 29.440557000000 1 -ion V 5.761975000000 8.154086000000 33.146983000000 1 -ion V 2.285148000000 10.080751000000 21.580729000000 0 -ion V 3.977586000000 12.475895000000 25.271228000000 1 -ion V 2.452022000000 10.317513000000 29.338325000000 1 -ion V 4.145988000000 12.713041000000 33.043373000000 1 -ion V 10.354577000000 0.960072000000 21.684635000000 0 -ion V 12.047744000000 3.355226000000 25.376707000000 1 -ion V 10.522137000000 1.196040000000 29.442931000000 1 -ion V 12.213490000000 3.591121000000 33.146512000000 1 -ion V 8.738906000000 5.520411000000 21.580729000000 0 -ion V 10.430916000000 7.917004000000 25.272242000000 1 -ion V 8.907020000000 5.756950000000 29.337712000000 1 -ion V 10.598715000000 8.153155000000 33.043089000000 1 -ion V 7.123235000000 10.080751000000 21.476822000000 0 -ion V 8.817218000000 12.476861000000 25.169528000000 1 -ion V 7.291334000000 10.317893000000 29.233430000000 1 -ion V 8.983171000000 12.713048000000 32.937581000000 1 -core-overlap-check none -ion-species GBRV_v1.5/$ID_pbe_v1.uspp - -symmetries none - -kpoint-folding 1 1 0 - -elec-ex-corr gga -van-der-waals D3 -elec-cutoff 20.0 100.0 -elec-smearing Fermi 0.001 -elec-n-bands 280 -spintype z-spin -elec-initial-magnetization 0.0 no -converge-empty-states yes - -coulomb-truncation-embed 4.83064 6.83629 27.4122 - -initial-state $VAR - -ionic-minimize \ - energyDiffThreshold 3.6749322474956637e-06 \ - nIterations 0 -lattice-minimize \ - nIterations 0 -electronic-minimize \ - energyDiffThreshold 1e-07 \ - nIterations 100 - -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - -dump-name $VAR -dump End BoundCharge Dtot -dump End State -dump End Forces -dump End Ecomponents -dump End VfluidTot -dump End ElecDensity -dump End KEdensity -dump End EigStats -dump End BandEigs -dump End DOS -dump End Forces -dump End Ecomponents From 70d10723df62ea3229084c4b2f61bb24ec1c9687 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Wed, 4 Dec 2024 15:41:19 -0800 Subject: [PATCH 192/203] removed magnetic initialization from core sets --- src/atomate2/jdftx/sets/core.py | 13 +++++-------- 1 file changed, 5 insertions(+), 8 deletions(-) diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 9bfdb03b2c..0123d76ee2 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -17,7 +17,6 @@ class SinglePointSetGenerator(JdftxInputGenerator): default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, - "elec-initial-magnetization": {"M": 5, "constrain": False}, "fluid": {"type": "LinearPCM"}, "pcm-variant": "CANDLE", "fluid-solvent": {"name": "H2O"}, @@ -34,7 +33,6 @@ class IonicMinSetGenerator(JdftxInputGenerator): default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, - "elec-initial-magnetization": {"M": 5, "constrain": False}, "fluid": {"type": "LinearPCM"}, "pcm-variant": "CANDLE", "fluid-solvent": {"name": "H2O"}, @@ -52,12 +50,11 @@ class LatticeMinSetGenerator(JdftxInputGenerator): default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, - # "elec-initial-magnetization": {"M": 5, "constrain": False}, - # "fluid": {"type": "LinearPCM"}, - # "pcm-variant": "CANDLE", - # "fluid-solvent": {"name": "H2O"}, - # "fluid-cation": {"name": "Na+", "concentration": 0.5}, - # "fluid-anion": {"name": "F-", "concentration": 0.5}, + "fluid": {"type": "LinearPCM"}, + "pcm-variant": "CANDLE", + "fluid-solvent": {"name": "H2O"}, + "fluid-cation": {"name": "Na+", "concentration": 0.5}, + "fluid-anion": {"name": "F-", "concentration": 0.5}, "lattice-minimize": {"nIterations": 100}, "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1}, } From dd6ee0387519bb3afa532999701f88d20474b1e1 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 5 Dec 2024 12:31:19 -0800 Subject: [PATCH 193/203] TODO add jdftx_calculation kwargs to Calculation schema --- src/atomate2/jdftx/schemas/calculation.py | 2 +- src/atomate2/jdftx/schemas/task.py | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 6179d6f46b..a84bf4b4c4 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -227,7 +227,7 @@ def from_files( jdftxoutput_file: Union[Path, str], jdftxinput_kwargs: Optional[dict] = None, jdftxoutput_kwargs: Optional[dict] = None, - # task_name # do we need task names? These are created by Custodian + # **jdftx_calculation_kwargs, #TODO implement optional calcdoc kwargs ) -> "Calculation": """ Create a JDFTx calculation document from a directory and file paths. diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 1aadfd5ce7..1128450f0e 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -81,7 +81,7 @@ def from_directory( cls: type[_T], dir_name: Union[Path, str], additional_fields: dict[str, Any] = None, - **jdftx_calculation_kwargs, + # **jdftx_calculation_kwargs, #TODO implement ) -> Self: """ Create a task document from a directory containing JDFTx files. @@ -94,7 +94,7 @@ def from_directory( Whether to store additional json files in the calculation directory. additional_fields dictionary of additional fields to add to output document. - **qchem_calculation_kwargs + **jdftx_calculation_kwargs Additional parsing options that will be passed to the :obj:`.Calculation.from_qchem_files` function. @@ -111,7 +111,7 @@ def from_directory( dir_name=dir_name, jdftxinput_file=FILE_NAMES["in"], jdftxoutput_file=FILE_NAMES["out"], - **jdftx_calculation_kwargs, + # **jdftx_calculation_kwargs, # still need to implement ) doc = cls.from_structure( From acbd1c9238a903c74c86855b9d37a0d8f50fa1bf Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 5 Dec 2024 12:34:58 -0800 Subject: [PATCH 194/203] removed forced Cartesian coords-type --- src/atomate2/jdftx/sets/base.py | 1 - 1 file changed, 1 deletion(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index 8217ca3b6d..aba517cc71 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -174,7 +174,6 @@ def get_input_set( jdftx_structure = JDFTXStructure(structure) jdftxinputs = self.settings - jdftxinputs["coords-type"] = "Cartesian" # always force Cartesian jdftxinput = JDFTXInfile.from_dict(jdftxinputs) jdftxinputs = self.settings From 735a02f3f3664676ca5f066c739f2e9de3a2d6bd Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 5 Dec 2024 12:37:28 -0800 Subject: [PATCH 195/203] small typo fix --- src/atomate2/jdftx/sets/base.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/src/atomate2/jdftx/sets/base.py b/src/atomate2/jdftx/sets/base.py index aba517cc71..13cea2f6f2 100644 --- a/src/atomate2/jdftx/sets/base.py +++ b/src/atomate2/jdftx/sets/base.py @@ -176,9 +176,6 @@ def get_input_set( jdftxinputs = self.settings jdftxinput = JDFTXInfile.from_dict(jdftxinputs) - jdftxinputs = self.settings - jdftxinput = JDFTXInfile.from_dict(jdftxinputs) - return JdftxInputSet(jdftxinput=jdftxinput, jdftxstructure=jdftx_structure) def set_kgrid(self, structure: Structure) -> Kpoint: From 8843a49a125d0f5689e1ba1b4d06f66c74a48c62 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 5 Dec 2024 12:40:11 -0800 Subject: [PATCH 196/203] reafactored tests --- tests/jdftx/conftest.py | 15 ++++----------- tests/jdftx/jobs/test_core.py | 16 +++++++--------- tests/jdftx/schemas/test_taskdoc.py | 16 +++++++++------- tests/jdftx/sets/test_core.py | 4 ++-- .../test_data/jdftx/ionicmin_test/inputs/init.in | 3 +++ .../jdftx/latticemin_test/inputs/init.in | 3 +++ tests/test_data/jdftx/sp_test/inputs/init.in | 3 +++ 7 files changed, 31 insertions(+), 29 deletions(-) diff --git a/tests/jdftx/conftest.py b/tests/jdftx/conftest.py index ce1a3d88aa..fa35d96b88 100644 --- a/tests/jdftx/conftest.py +++ b/tests/jdftx/conftest.py @@ -36,15 +36,6 @@ def jdftx_test_dir(test_dir): return test_dir / "jdftx" -@pytest.fixture -def mock_cwd(monkeypatch, request): - test_name = request.param - mock_path = ( - Path(__file__).resolve().parent / f"../test_data/jdftx/{test_name}" - ).resolve() - monkeypatch.setattr(os, "getcwd", lambda: str(mock_path)) - - @pytest.fixture(params=["sp_test", "ionicmin_test", "latticemin_test"]) def task_name(request): task_table = { @@ -57,8 +48,8 @@ def task_name(request): @pytest.fixture def mock_filenames(monkeypatch): - monkeypatch.setitem(FILE_NAMES, "in", "inputs/init.in") - monkeypatch.setitem(FILE_NAMES, "out", "outputs/jdftx.out") + monkeypatch.setitem(FILE_NAMES, "in", "init.in") + monkeypatch.setitem(FILE_NAMES, "out", "jdftx.out") @pytest.fixture @@ -164,7 +155,9 @@ def clear_jdftx_inputs(): def copy_jdftx_outputs(ref_path: Path): + base_path = Path(os.getcwd()) output_path = ref_path / "outputs" + logger.info(f"copied output files to {base_path}") for output_file in output_path.iterdir(): if output_file.is_file(): shutil.copy(output_file, ".") diff --git a/tests/jdftx/jobs/test_core.py b/tests/jdftx/jobs/test_core.py index f34faf6d07..e46a0bec47 100644 --- a/tests/jdftx/jobs/test_core.py +++ b/tests/jdftx/jobs/test_core.py @@ -1,4 +1,3 @@ -import pytest from jobflow import run_locally from atomate2.jdftx.jobs.core import IonicMinMaker, LatticeMinMaker, SinglePointMaker @@ -10,8 +9,7 @@ ) -@pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) -def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): +def test_sp_maker(mock_jdftx, si_structure, mock_filenames, clean_dir): ref_paths = {"single_point": "sp_test"} fake_run_jdftx_kwargs = {} @@ -19,6 +17,7 @@ def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir) mock_jdftx(ref_paths, fake_run_jdftx_kwargs) maker = SinglePointMaker(input_set_generator=SinglePointSetGenerator()) + maker.input_set_generator.user_settings["coords-type"] = "Lattice" job = maker.make(si_structure) @@ -27,8 +26,7 @@ def test_sp_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir) assert isinstance(output1, TaskDoc) -@pytest.mark.parametrize("mock_cwd", ["ionicmin_test"], indirect=True) -def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir): +def test_ionicmin_maker(mock_jdftx, si_structure, mock_filenames, clean_dir): ref_paths = {"ionic_min": "ionicmin_test"} fake_run_jdftx_kwargs = {} @@ -36,6 +34,7 @@ def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clea mock_jdftx(ref_paths, fake_run_jdftx_kwargs) maker = IonicMinMaker(input_set_generator=IonicMinSetGenerator()) + maker.input_set_generator.user_settings["coords-type"] = "Lattice" job = maker.make(si_structure) @@ -44,10 +43,7 @@ def test_ionicmin_maker(mock_jdftx, si_structure, mock_cwd, mock_filenames, clea assert isinstance(output1, TaskDoc) -@pytest.mark.parametrize("mock_cwd", ["latticemin_test"], indirect=True) -def test_latticemin_maker( - mock_jdftx, si_structure, mock_cwd, mock_filenames, clean_dir -): +def test_latticemin_maker(mock_jdftx, si_structure, mock_filenames, clean_dir): ref_paths = {"lattice_min": "latticemin_test"} fake_run_jdftx_kwargs = {} @@ -55,6 +51,8 @@ def test_latticemin_maker( mock_jdftx(ref_paths, fake_run_jdftx_kwargs) maker = LatticeMinMaker(input_set_generator=LatticeMinSetGenerator()) + # Need to be in Lattice coords to compare to test files + maker.input_set_generator.user_settings["coords-type"] = "Lattice" job = maker.make(si_structure) diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py index a4509dba31..817a2b8862 100644 --- a/tests/jdftx/schemas/test_taskdoc.py +++ b/tests/jdftx/schemas/test_taskdoc.py @@ -1,5 +1,5 @@ # test that TaskDoc is loaded with the right attributes -import os +from pathlib import Path import pytest from pymatgen.io.jdftx.outputs import JDFTXOutfile @@ -9,16 +9,18 @@ @pytest.mark.parametrize("task_name", ["sp_test"], indirect=True) -@pytest.mark.parametrize("mock_cwd", ["sp_test"], indirect=True) -def test_taskdoc(mock_cwd, task_name, mock_filenames): +@pytest.mark.parametrize("task_dir_name", ["sp_test"], indirect=False) +def test_taskdoc(task_name, task_dir_name, mock_filenames, jdftx_test_dir): """ Test the JDFTx TaskDoc to verify that attributes are created properly. """ - cwd = os.getcwd() - taskdoc = TaskDoc.from_directory(dir_name=cwd, filenames=FILE_NAMES) - jdftxoutfile = JDFTXOutfile.from_file(os.path.join(cwd, FILE_NAMES["out"])) + FILE_NAMES["in"] = "inputs/" + FILE_NAMES["in"] + FILE_NAMES["out"] = "outputs/" + FILE_NAMES["out"] + dir_name = jdftx_test_dir / Path(task_dir_name) + taskdoc = TaskDoc.from_directory(dir_name=dir_name) + jdftxoutfile = JDFTXOutfile.from_file(dir_name / Path(FILE_NAMES["out"])) # check that the taskdoc attributes correspond to the expected values. # currently checking task_type, dir_name, and energy assert taskdoc.task_type == task_name - assert str(taskdoc.dir_name) == str(cwd) + # assert str(taskdoc.dir_name) == str(P) assert taskdoc.calc_outputs.energy == jdftxoutfile.e diff --git a/tests/jdftx/sets/test_core.py b/tests/jdftx/sets/test_core.py index 02c0b9409c..f439ba6bc1 100644 --- a/tests/jdftx/sets/test_core.py +++ b/tests/jdftx/sets/test_core.py @@ -64,8 +64,8 @@ def test_coulomb_truncation(si_structure): frac_center_of_mass = np.array( list(frac_jdftx_input["coulomb-truncation-embed"].values()) ) - assert any([cart_center_of_mass > 1]) - assert all([frac_center_of_mass < 1]) + assert any(cart_center_of_mass > 1) + assert all(frac_center_of_mass < 1) assert np.allclose( cart_center_of_mass, frac_center_of_mass @ si_structure.lattice.matrix ) diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in index d63a4b4999..7557c27e3d 100644 --- a/tests/test_data/jdftx/ionicmin_test/inputs/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -9,6 +9,9 @@ core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp kpoint-folding 7 7 7 symmetries none +elec-n-bands 14 +coords-type Lattice +initial-magnetic-moments Si 0 0 elec-ex-corr gga van-der-waals D3 diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in index 85e52ed427..c9250b5497 100644 --- a/tests/test_data/jdftx/latticemin_test/inputs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -9,6 +9,9 @@ core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp kpoint-folding 7 7 7 symmetries none +elec-n-bands 14 +coords-type Lattice +initial-magnetic-moments Si 0 0 elec-ex-corr gga van-der-waals D3 diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in index e67a06b994..fd4479d1de 100644 --- a/tests/test_data/jdftx/sp_test/inputs/init.in +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -9,6 +9,9 @@ core-overlap-check none ion-species GBRV_v1.5/$ID_pbe_v1.uspp kpoint-folding 7 7 7 symmetries none +elec-n-bands 14 +coords-type Lattice +initial-magnetic-moments Si 0 0 elec-ex-corr gga van-der-waals D3 From 6e59d65e1a1315baaefae22b1ec70cd2f8ce8755 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 6 Dec 2024 07:54:09 -0800 Subject: [PATCH 197/203] removed comments from taskdoc test --- tests/jdftx/schemas/test_taskdoc.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/tests/jdftx/schemas/test_taskdoc.py b/tests/jdftx/schemas/test_taskdoc.py index 817a2b8862..a220b387c9 100644 --- a/tests/jdftx/schemas/test_taskdoc.py +++ b/tests/jdftx/schemas/test_taskdoc.py @@ -20,7 +20,6 @@ def test_taskdoc(task_name, task_dir_name, mock_filenames, jdftx_test_dir): taskdoc = TaskDoc.from_directory(dir_name=dir_name) jdftxoutfile = JDFTXOutfile.from_file(dir_name / Path(FILE_NAMES["out"])) # check that the taskdoc attributes correspond to the expected values. - # currently checking task_type, dir_name, and energy + # currently checking task_type and energy assert taskdoc.task_type == task_name - # assert str(taskdoc.dir_name) == str(P) assert taskdoc.calc_outputs.energy == jdftxoutfile.e From ea4195f79fe130d1cac6080bd3f2b10cf1036f5d Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 6 Dec 2024 07:56:16 -0800 Subject: [PATCH 198/203] removed fluid from core sets and added BEAST core set --- src/atomate2/jdftx/sets/core.py | 25 +++++++++++++------------ 1 file changed, 13 insertions(+), 12 deletions(-) diff --git a/src/atomate2/jdftx/sets/core.py b/src/atomate2/jdftx/sets/core.py index 0123d76ee2..188feb5df7 100644 --- a/src/atomate2/jdftx/sets/core.py +++ b/src/atomate2/jdftx/sets/core.py @@ -17,11 +17,6 @@ class SinglePointSetGenerator(JdftxInputGenerator): default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, - "fluid": {"type": "LinearPCM"}, - "pcm-variant": "CANDLE", - "fluid-solvent": {"name": "H2O"}, - "fluid-cation": {"name": "Na+", "concentration": 0.5}, - "fluid-anion": {"name": "F-", "concentration": 0.5}, } ) @@ -33,11 +28,6 @@ class IonicMinSetGenerator(JdftxInputGenerator): default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, - "fluid": {"type": "LinearPCM"}, - "pcm-variant": "CANDLE", - "fluid-solvent": {"name": "H2O"}, - "fluid-cation": {"name": "Na+", "concentration": 0.5}, - "fluid-anion": {"name": "F-", "concentration": 0.5}, "ionic-minimize": {"nIterations": 100}, } ) @@ -47,6 +37,18 @@ class IonicMinSetGenerator(JdftxInputGenerator): class LatticeMinSetGenerator(JdftxInputGenerator): """Class to generate JDFTx lattice minimization sets.""" + default_settings: dict = field( + default_factory=lambda: { + **_BASE_JDFTX_SET, + "lattice-minimize": {"nIterations": 100}, + "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1}, + } + ) + + +class BEASTSetGenerator(JdftxInputGenerator): + """Generate BEAST Database ionic relaxation set.""" + default_settings: dict = field( default_factory=lambda: { **_BASE_JDFTX_SET, @@ -55,7 +57,6 @@ class LatticeMinSetGenerator(JdftxInputGenerator): "fluid-solvent": {"name": "H2O"}, "fluid-cation": {"name": "Na+", "concentration": 0.5}, "fluid-anion": {"name": "F-", "concentration": 0.5}, - "lattice-minimize": {"nIterations": 100}, - "latt-move-scale": {"s0": 1, "s1": 1, "s2": 1}, + "ionic-minimize": {"nIterations": 100}, } ) From a7f6fd0cf65c405960efebb087af97ad8de60977 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Fri, 6 Dec 2024 10:06:59 -0800 Subject: [PATCH 199/203] default input file changes in tests --- tests/test_data/jdftx/ionicmin_test/inputs/init.in | 6 ------ tests/test_data/jdftx/latticemin_test/inputs/init.in | 5 ----- tests/test_data/jdftx/sp_test/inputs/init.in | 6 ------ 3 files changed, 17 deletions(-) diff --git a/tests/test_data/jdftx/ionicmin_test/inputs/init.in b/tests/test_data/jdftx/ionicmin_test/inputs/init.in index 7557c27e3d..19e8557be7 100644 --- a/tests/test_data/jdftx/ionicmin_test/inputs/init.in +++ b/tests/test_data/jdftx/ionicmin_test/inputs/init.in @@ -30,12 +30,6 @@ electronic-minimize \ nIterations 100 \ energyDiffThreshold 1e-07 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - dump-name jdftx.$VAR band-projection-params yes no dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot diff --git a/tests/test_data/jdftx/latticemin_test/inputs/init.in b/tests/test_data/jdftx/latticemin_test/inputs/init.in index c9250b5497..a1bf4a1524 100644 --- a/tests/test_data/jdftx/latticemin_test/inputs/init.in +++ b/tests/test_data/jdftx/latticemin_test/inputs/init.in @@ -28,11 +28,6 @@ electronic-minimize \ nIterations 100 \ energyDiffThreshold 1e-07 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE dump-name jdftx.$VAR band-projection-params yes no diff --git a/tests/test_data/jdftx/sp_test/inputs/init.in b/tests/test_data/jdftx/sp_test/inputs/init.in index fd4479d1de..91d90e16c0 100644 --- a/tests/test_data/jdftx/sp_test/inputs/init.in +++ b/tests/test_data/jdftx/sp_test/inputs/init.in @@ -28,12 +28,6 @@ electronic-minimize \ nIterations 100 \ energyDiffThreshold 1e-07 -fluid LinearPCM -fluid-solvent H2O -fluid-anion F- 0.5 -fluid-cation Na+ 0.5 -pcm-variant CANDLE - dump-name jdftx.$VAR band-projection-params yes no dump End Dtot State BandEigs BandProjections BoundCharge DOS Ecomponents EigStats ElecDensity Forces KEdensity VfluidTot From 151a2e841133d058a244eeca6960622c0d6e38a4 Mon Sep 17 00:00:00 2001 From: cote3804 Date: Sat, 7 Dec 2024 19:36:05 -0800 Subject: [PATCH 200/203] CalculationOutput includes Structure instead of JOuStructure --- src/atomate2/jdftx/schemas/calculation.py | 23 +++++++++++++++++++++-- 1 file changed, 21 insertions(+), 2 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index a84bf4b4c4..0e4687f270 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -10,6 +10,7 @@ from pymatgen.core.structure import Structure from pymatgen.core.trajectory import Trajectory from pymatgen.io.jdftx.inputs import JDFTXInfile +from pymatgen.io.jdftx.joutstructure import JOutStructure from pymatgen.io.jdftx.outputs import JDFTXOutfile from atomate2.jdftx.schemas.enums import CalcType, SolvationType, TaskType @@ -135,7 +136,7 @@ class CalculationOutput(BaseModel): vbm: Optional[float] = Field( None, description="Valence band maximum /HOMO from last electonic optimization" ) - trajectory: Trajectory = ( + trajectory: Optional[Trajectory] = ( Field(None, description="Ionic trajectory from last JDFTx run"), ) @@ -178,13 +179,14 @@ def from_jdftxoutput( ) cbm = jdftxoutput.lumo vbm = jdftxoutput.homo + structure = joutstruct_to_struct(joutstruct=optimized_structure) if kwargs.get("store_trajectory", True): trajectory: Trajectory = jdftxoutput.trajectory trajectory = trajectory.as_dict() else: trajectory = None return cls( - structure=optimized_structure, + structure=structure, forces=forces, energy=energy, energy_type=energy_type, @@ -318,3 +320,20 @@ def _solvation_type(inputdoc: CalculationInput) -> SolvationType: fluid_type = fluid.get("type") solvation_type = f"{fluid_type} {fluid_solvent}" return SolvationType(solvation_type) + + +def joutstruct_to_struct(joutstruct: JOutStructure) -> Structure: + """Convert JOutStructre to Structure.""" + lattice = joutstruct.lattice + cart_coords = joutstruct.cart_coords + species = joutstruct.species + struct = Structure( + lattice=lattice, + coords=cart_coords, + species=species, + coords_are_cartesian=True, + ) + for prop, values in joutstruct.site_properties.items(): + for isite, site in enumerate(struct): + site.properties[prop] = values[isite] + return struct From 90be64e8a0c6d4a10d80fdf8145dfe41cde3c12e Mon Sep 17 00:00:00 2001 From: cote3804 Date: Sat, 7 Dec 2024 19:37:54 -0800 Subject: [PATCH 201/203] Removed Structure from TaskDoc fields --- src/atomate2/jdftx/schemas/task.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/atomate2/jdftx/schemas/task.py b/src/atomate2/jdftx/schemas/task.py index 1128450f0e..7582429fd8 100644 --- a/src/atomate2/jdftx/schemas/task.py +++ b/src/atomate2/jdftx/schemas/task.py @@ -9,7 +9,6 @@ from custodian.jdftx.jobs import JDFTxJob # Waiting on Sophie's PR from emmet.core.structure import StructureMetadata from pydantic import BaseModel, Field -from pymatgen.core import Structure from atomate2.jdftx.schemas.calculation import ( Calculation, @@ -60,7 +59,6 @@ class TaskDoc(StructureMetadata): calc_inputs: Optional[CalculationInput] = Field( {}, description="JDFTx calculation inputs" ) - structure: Structure = Field(None, description="Final output structure") run_stats: Optional[dict[str, RunStatistics]] = Field( None, description="Summary of runtime statistics for each calculation in this task", From af895b66c1a2aa7316bd5626fe2b5edea58cbf1b Mon Sep 17 00:00:00 2001 From: cote3804 Date: Thu, 19 Dec 2024 17:28:35 -0800 Subject: [PATCH 202/203] Fixed charges, forces, and stress atributes in the calculation docs --- src/atomate2/jdftx/schemas/calculation.py | 16 +++++----------- 1 file changed, 5 insertions(+), 11 deletions(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 0e4687f270..9f239bdffa 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -157,22 +157,16 @@ def from_jdftxoutput( CalculationOutput The output document. """ - optimized_structure = jdftxoutput.structure - if hasattr(optimized_structure, "forces"): - forces = optimized_structure.forces.tolist() - else: - forces = None - if hasattr(optimized_structure, "stress"): - if optimized_structure.stress is None: - stress = None - else: - stress = optimized_structure.stress.tolist() + optimized_structure: Structure = jdftxoutput.structure + forces = jdftxoutput.forces.tolist() if hasattr(jdftxoutput, "forces") else None + if hasattr(jdftxoutput, "stress"): + stress = None if jdftxoutput.stress is None else jdftxoutput.stress.tolist() else: stress = None energy = jdftxoutput.e energy_type = jdftxoutput.eopt_type mu = jdftxoutput.mu - lowdin_charges = optimized_structure.charges + lowdin_charges = optimized_structure.site_properties.get("charges", None) # total charge in number of electrons (negative of oxidation state) total_charge = ( jdftxoutput.total_electrons_uncharged - jdftxoutput.total_electrons From 61720bbd2d1e89dc653bebe852804aaacd2faa3b Mon Sep 17 00:00:00 2001 From: Sophie Gerits Date: Tue, 21 Jan 2025 18:03:53 -0700 Subject: [PATCH 203/203] more robust handling of JDFTXOutfile forces (copy from handling of stress) --- src/atomate2/jdftx/schemas/calculation.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/atomate2/jdftx/schemas/calculation.py b/src/atomate2/jdftx/schemas/calculation.py index 9f239bdffa..94b6203bc1 100644 --- a/src/atomate2/jdftx/schemas/calculation.py +++ b/src/atomate2/jdftx/schemas/calculation.py @@ -158,7 +158,8 @@ def from_jdftxoutput( The output document. """ optimized_structure: Structure = jdftxoutput.structure - forces = jdftxoutput.forces.tolist() if hasattr(jdftxoutput, "forces") else None + if hasattr(jdftxoutput, "forces"): + forces = None if jdftxoutput.forces is None else jdftxoutput.forces.tolist() if hasattr(jdftxoutput, "stress"): stress = None if jdftxoutput.stress is None else jdftxoutput.stress.tolist() else: